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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:39 UTC

Update Date

2022-03-07 02:52:44 UTC

HMDB ID

HMDB0030895

Secondary Accession Numbers

HMDB30895

Metabolite Identification

Common Name

(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside

Description

(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Based on a literature review a small amount of articles have been published on (4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061305352D          

 29 31  0  0  0  0            999 V2000
    1.2695    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825    1.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510    4.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3349    1.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3372    3.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0909    2.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1771    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097    1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560    1.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9184    4.5550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7583    3.3990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9308    1.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5959    0.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524    0.6425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886    1.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6698    2.7647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
 11  1  1  0  0  0  0
 11  6  2  0  0  0  0
 12  2  1  0  0  0  0
 12  7  1  0  0  0  0
 13  4  1  0  0  0  0
 13  8  1  0  0  0  0
 14  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  3  1  0  0  0  0
 20 10  1  0  0  0  0
 20 13  1  0  0  0  0
 21  5  1  0  0  0  0
 21  8  1  0  0  0  0
 21 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22  9  1  0  0  0  0
 23 14  2  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 20  1  0  0  0  0
 28 10  1  0  0  0  0
 28 19  1  0  0  0  0
 29 15  1  0  0  0  0
 29 19  1  0  0  0  0
M  END

HMDB0030895
     RDKit          3D
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside
 63 65  0  0  0  0  0  0  0  0999 V2000
   -3.9680    2.4003    1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4665    1.1938    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7585    1.0127    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2081   -0.1755   -0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2631   -0.2279   -1.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4180   -1.4322   -0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1204   -1.1946    0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4180   -1.1675    1.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5485    0.1140   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468    0.1862   -1.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093   -0.2265   -1.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2709   -0.3225   -0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420    0.1871   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729    1.6272   -0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6112    0.0176    0.8684 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531   -0.6244   -1.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757   -0.3595   -1.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961   -0.5477   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046    0.6319    0.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023    0.2930    1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6767    1.4603    2.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2740    2.5364    1.4417 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -0.2378    0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7894    0.7431    0.5159 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5789   -0.7837   -0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5473   -1.7027   -1.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421   -1.5014   -0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3691   -2.4709    0.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675    0.3311    0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3869    2.1559    2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8325    2.9987    1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3489    2.9981    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5106    1.7450    0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0468   -2.1553    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2749   -1.8974   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207   -2.0317    0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6439   -1.6957    2.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5641   -0.1240    2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3879   -1.6888    2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0743   -0.4299   -2.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4708    1.2312   -1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3825    0.5034   -2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9524   -1.2122   -2.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2210   -1.4103   -0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954    1.7472   -1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0245    2.1206   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457    2.2083   -0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924   -0.7901    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385   -0.5510   -2.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417   -1.7376   -1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665   -0.9578    0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9784   -0.5097    1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3139    1.1818    2.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020    1.7700    2.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6051    3.1767    1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770   -1.0777    1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6900    0.4703    0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5392    0.0799   -1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7423   -1.7471   -2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364   -2.0292   -1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6271   -3.3535   -0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694   -0.1578    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339    1.4098    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 12 29  1  0
  9  2  1  0
 27 18  1  0
 29  9  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 18 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 29 63  1  0
M  END


  Mrv0541 05061305352D          

 29 31  0  0  0  0            999 V2000
    1.2695    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825    1.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510    4.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3349    1.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3372    3.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0909    2.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1771    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097    1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560    1.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9184    4.5550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7583    3.3990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9308    1.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5959    0.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524    0.6425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886    1.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6698    2.7647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
 11  1  1  0  0  0  0
 11  6  2  0  0  0  0
 12  2  1  0  0  0  0
 12  7  1  0  0  0  0
 13  4  1  0  0  0  0
 13  8  1  0  0  0  0
 14  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  3  1  0  0  0  0
 20 10  1  0  0  0  0
 20 13  1  0  0  0  0
 21  5  1  0  0  0  0
 21  8  1  0  0  0  0
 21 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22  9  1  0  0  0  0
 23 14  2  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 20  1  0  0  0  0
 28 10  1  0  0  0  0
 28 19  1  0  0  0  0
 29 15  1  0  0  0  0
 29 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030895

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC(=O)C=C(C)C11CCC(C1)C(C)(O)COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O8/c1-11-6-14(23)7-12(2)21(11)5-4-13(8-21)20(3,27)10-28-19-18(26)17(25)16(24)15(9-22)29-19/h6,12-13,15-19,22,24-27H,4-5,7-10H2,1-3H3

> <INCHI_KEY>
FSQYQQPZIHCQMQ-UHFFFAOYSA-N

> <FORMULA>
C21H34O8

> <MOLECULAR_WEIGHT>
414.4899

> <EXACT_MASS>
414.225368064

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
43.33006711622327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-6,10-dimethylspiro[4.5]dec-6-en-8-one

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-0.16342394366666563

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.145550547956152

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.204140358794524

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083423630734

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
104.00909999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-6,10-dimethylspiro[4.5]dec-6-en-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030895
     RDKit          3D
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside
 63 65  0  0  0  0  0  0  0  0999 V2000
   -3.9680    2.4003    1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4665    1.1938    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7585    1.0127    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2081   -0.1755   -0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2631   -0.2279   -1.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4180   -1.4322   -0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1204   -1.1946    0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4180   -1.1675    1.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5485    0.1140   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468    0.1862   -1.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093   -0.2265   -1.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2709   -0.3225   -0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420    0.1871   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729    1.6272   -0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6112    0.0176    0.8684 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531   -0.6244   -1.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757   -0.3595   -1.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961   -0.5477   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046    0.6319    0.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023    0.2930    1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6767    1.4603    2.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2740    2.5364    1.4417 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -0.2378    0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7894    0.7431    0.5159 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5789   -0.7837   -0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5473   -1.7027   -1.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421   -1.5014   -0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3691   -2.4709    0.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675    0.3311    0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3869    2.1559    2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8325    2.9987    1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3489    2.9981    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5106    1.7450    0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0468   -2.1553    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2749   -1.8974   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207   -2.0317    0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6439   -1.6957    2.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5641   -0.1240    2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3879   -1.6888    2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0743   -0.4299   -2.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4708    1.2312   -1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3825    0.5034   -2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9524   -1.2122   -2.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2210   -1.4103   -0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954    1.7472   -1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0245    2.1206   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457    2.2083   -0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924   -0.7901    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385   -0.5510   -2.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417   -1.7376   -1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665   -0.9578    0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9784   -0.5097    1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3139    1.1818    2.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020    1.7700    2.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6051    3.1767    1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770   -1.0777    1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6900    0.4703    0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5392    0.0799   -1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7423   -1.7471   -2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364   -2.0292   -1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6271   -3.3535   -0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694   -0.1578    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339    1.4098    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 12 29  1  0
  9  2  1  0
 27 18  1  0
 29  9  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 18 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 29 63  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.370   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.370  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.341   3.691   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.465   2.016   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.069   7.598   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.492   3.350   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.140   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.140  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.450   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.229   6.066   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.636   5.440   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.797   3.908   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.551   3.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.145   3.629   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.246   2.445   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -7.314   8.503   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.990   0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -8.882   6.345   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -9.204   3.282   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -6.712   1.471   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.151   1.199   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -3.899   2.724   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.984   5.161   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3   20                                                            
CONECT    4    5   13                                                       
CONECT    5    4   21                                                       
CONECT    6   11   14                                                       
CONECT    7   12   14                                                       
CONECT    8   13   21                                                       
CONECT    9   15   22                                                       
CONECT   10   20   28                                                       
CONECT   11    1    6   21                                                  
CONECT   12    2    7   21                                                  
CONECT   13    4    8   20                                                  
CONECT   14    6    7   23                                                  
CONECT   15    9   16   29                                                  
CONECT   16   15   17   24                                                  
CONECT   17   16   18   25                                                  
CONECT   18   17   19   26                                                  
CONECT   19   18   28   29                                                  
CONECT   20    3   10   13   27                                             
CONECT   21    5    8   11   12                                             
CONECT   22    9                                                            
CONECT   23   14                                                            
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26   18                                                            
CONECT   27   20                                                            
CONECT   28   10   19                                                       
CONECT   29   15   19                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0030895
HETATM    1  C1  UNL     1      -3.968   2.400   1.101  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.466   1.194   0.419  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.758   1.013   0.197  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.208  -0.176  -0.470  1.00  0.00           C  
HETATM    5  O1  UNL     1      -7.263  -0.228  -1.168  1.00  0.00           O  
HETATM    6  C5  UNL     1      -5.418  -1.432  -0.359  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.120  -1.195   0.380  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.418  -1.167   1.845  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.548   0.114  -0.057  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.347   0.186  -1.554  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.909  -0.227  -1.800  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.271  -0.322  -0.447  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.142   0.187  -0.419  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.273   1.627  -0.811  1.00  0.00           C  
HETATM   15  O2  UNL     1       0.611   0.018   0.868  1.00  0.00           O  
HETATM   16  C14 UNL     1       0.953  -0.624  -1.374  1.00  0.00           C  
HETATM   17  O3  UNL     1       2.276  -0.360  -1.470  1.00  0.00           O  
HETATM   18  C15 UNL     1       3.096  -0.548  -0.410  1.00  0.00           C  
HETATM   19  O4  UNL     1       3.705   0.632   0.041  1.00  0.00           O  
HETATM   20  C16 UNL     1       4.502   0.293   1.129  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.677   1.460   2.078  1.00  0.00           C  
HETATM   22  O5  UNL     1       5.274   2.536   1.442  1.00  0.00           O  
HETATM   23  C18 UNL     1       5.825  -0.238   0.640  1.00  0.00           C  
HETATM   24  O6  UNL     1       6.789   0.743   0.516  1.00  0.00           O  
HETATM   25  C19 UNL     1       5.579  -0.784  -0.773  1.00  0.00           C  
HETATM   26  O7  UNL     1       6.547  -1.703  -1.101  1.00  0.00           O  
HETATM   27  C20 UNL     1       4.242  -1.501  -0.697  1.00  0.00           C  
HETATM   28  O8  UNL     1       4.369  -2.471   0.295  1.00  0.00           O  
HETATM   29  C21 UNL     1      -2.167   0.331   0.548  1.00  0.00           C  
HETATM   30  H1  UNL     1      -3.387   2.156   2.020  1.00  0.00           H  
HETATM   31  H2  UNL     1      -4.832   2.999   1.436  1.00  0.00           H  
HETATM   32  H3  UNL     1      -3.349   2.998   0.383  1.00  0.00           H  
HETATM   33  H4  UNL     1      -6.511   1.745   0.507  1.00  0.00           H  
HETATM   34  H5  UNL     1      -6.047  -2.155   0.225  1.00  0.00           H  
HETATM   35  H6  UNL     1      -5.275  -1.897  -1.349  1.00  0.00           H  
HETATM   36  H7  UNL     1      -3.421  -2.032   0.110  1.00  0.00           H  
HETATM   37  H8  UNL     1      -3.644  -1.696   2.442  1.00  0.00           H  
HETATM   38  H9  UNL     1      -4.564  -0.124   2.234  1.00  0.00           H  
HETATM   39  H10 UNL     1      -5.388  -1.689   2.091  1.00  0.00           H  
HETATM   40  H11 UNL     1      -4.074  -0.430  -2.101  1.00  0.00           H  
HETATM   41  H12 UNL     1      -3.471   1.231  -1.905  1.00  0.00           H  
HETATM   42  H13 UNL     1      -1.383   0.503  -2.459  1.00  0.00           H  
HETATM   43  H14 UNL     1      -1.952  -1.212  -2.312  1.00  0.00           H  
HETATM   44  H15 UNL     1      -1.221  -1.410  -0.188  1.00  0.00           H  
HETATM   45  H16 UNL     1       0.695   1.747  -1.834  1.00  0.00           H  
HETATM   46  H17 UNL     1       1.024   2.121  -0.132  1.00  0.00           H  
HETATM   47  H18 UNL     1      -0.646   2.208  -0.753  1.00  0.00           H  
HETATM   48  H19 UNL     1       0.192  -0.790   1.243  1.00  0.00           H  
HETATM   49  H20 UNL     1       0.539  -0.551  -2.431  1.00  0.00           H  
HETATM   50  H21 UNL     1       0.842  -1.738  -1.170  1.00  0.00           H  
HETATM   51  H22 UNL     1       2.566  -0.958   0.465  1.00  0.00           H  
HETATM   52  H23 UNL     1       3.978  -0.510   1.687  1.00  0.00           H  
HETATM   53  H24 UNL     1       5.314   1.182   2.942  1.00  0.00           H  
HETATM   54  H25 UNL     1       3.702   1.770   2.504  1.00  0.00           H  
HETATM   55  H26 UNL     1       4.605   3.177   1.092  1.00  0.00           H  
HETATM   56  H27 UNL     1       6.177  -1.078   1.266  1.00  0.00           H  
HETATM   57  H28 UNL     1       7.690   0.470   0.768  1.00  0.00           H  
HETATM   58  H29 UNL     1       5.539   0.080  -1.468  1.00  0.00           H  
HETATM   59  H30 UNL     1       6.742  -1.747  -2.078  1.00  0.00           H  
HETATM   60  H31 UNL     1       4.036  -2.029  -1.674  1.00  0.00           H  
HETATM   61  H32 UNL     1       4.627  -3.353  -0.044  1.00  0.00           H  
HETATM   62  H33 UNL     1      -2.069  -0.158   1.530  1.00  0.00           H  
HETATM   63  H34 UNL     1      -2.034   1.410   0.653  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3    9
CONECT    3    4   33
CONECT    4    5    5    6
CONECT    6    7   34   35
CONECT    7    8    9   36
CONECT    8   37   38   39
CONECT    9   10   29
CONECT   10   11   40   41
CONECT   11   12   42   43
CONECT   12   13   29   44
CONECT   13   14   15   16
CONECT   14   45   46   47
CONECT   15   48
CONECT   16   17   49   50
CONECT   17   18
CONECT   18   19   27   51
CONECT   19   20
CONECT   20   21   23   52
CONECT   21   22   53   54
CONECT   22   55
CONECT   23   24   25   56
CONECT   24   57
CONECT   25   26   27   58
CONECT   26   59
CONECT   27   28   60
CONECT   28   61
CONECT   29   62   63
END

HMDB0030895
     RDKit          3D
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside
 63 65  0  0  0  0  0  0  0  0999 V2000
   -3.9680    2.4003    1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4665    1.1938    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7585    1.0127    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2081   -0.1755   -0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2631   -0.2279   -1.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4180   -1.4322   -0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1204   -1.1946    0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4180   -1.1675    1.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5485    0.1140   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468    0.1862   -1.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093   -0.2265   -1.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2709   -0.3225   -0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420    0.1871   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729    1.6272   -0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6112    0.0176    0.8684 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531   -0.6244   -1.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757   -0.3595   -1.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961   -0.5477   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046    0.6319    0.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023    0.2930    1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6767    1.4603    2.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2740    2.5364    1.4417 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -0.2378    0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7894    0.7431    0.5159 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5789   -0.7837   -0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5473   -1.7027   -1.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421   -1.5014   -0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3691   -2.4709    0.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675    0.3311    0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3869    2.1559    2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8325    2.9987    1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3489    2.9981    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5106    1.7450    0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0468   -2.1553    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2749   -1.8974   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207   -2.0317    0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6439   -1.6957    2.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5641   -0.1240    2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3879   -1.6888    2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0743   -0.4299   -2.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4708    1.2312   -1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3825    0.5034   -2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9524   -1.2122   -2.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2210   -1.4103   -0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954    1.7472   -1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0245    2.1206   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457    2.2083   -0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924   -0.7901    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385   -0.5510   -2.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417   -1.7376   -1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665   -0.9578    0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9784   -0.5097    1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3139    1.1818    2.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020    1.7700    2.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6051    3.1767    1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770   -1.0777    1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6900    0.4703    0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5392    0.0799   -1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7423   -1.7471   -2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364   -2.0292   -1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6271   -3.3535   -0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694   -0.1578    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339    1.4098    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 12 29  1  0
  9  2  1  0
 27 18  1  0
 29  9  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
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 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
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 21 53  1  0
 21 54  1  0
 22 55  1  0
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 29 63  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₃₄O₈

Average Molecular Weight

414.4899

Monoisotopic Molecular Weight

414.225368064

IUPAC Name

2-(2-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-6,10-dimethylspiro[4.5]dec-6-en-8-one

Traditional Name

2-(2-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-6,10-dimethylspiro[4.5]dec-6-en-8-one

CAS Registry Number

62574-29-2

SMILES

CC1CC(=O)C=C(C)C11CCC(C1)C(C)(O)COC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H34O8/c1-11-6-14(23)7-12(2)21(11)5-4-13(8-21)20(3,27)10-28-19-18(26)17(25)16(24)15(9-22)29-19/h6,12-13,15-19,22,24-27H,4-5,7-10H2,1-3H3

InChI Key

FSQYQQPZIHCQMQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Spirovetivane-type sesquiterpenoid
Sesquiterpenoid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Cyclohexenone
Monosaccharide
Oxane
Tertiary alcohol
Ketone
Cyclic ketone
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Primary alcohol
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030895)

Source

Endogenous

Endogenous (HMDB: HMDB0030895)

Plant

Plant (HMDB: HMDB0030895)

Animal

Animal (HMDB: HMDB0030895)

Exogenous

Food

Food (HMDB: HMDB0030895)

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Exogenous (HMDB: HMDB0030895)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0030895)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0030895)

Lipid metabolism pathway (HMDB: HMDB0030895)

Cellular process

Cell signaling (HMDB: HMDB0030895)

Biochemical process

Lipid transport (HMDB: HMDB0030895)

Role

Biological role

Energy source (HMDB: HMDB0030895)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.04 g/L	ALOGPS
logP	-0.62	ALOGPS
logP	-0.16	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	104.01 m³·mol⁻¹	ChemAxon
Polarizability	43.33 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	196.206	31661259
DarkChem	[M-H]-	189.744	31661259
DeepCCS	[M-2H]-	228.708	30932474
DeepCCS	[M+Na]+	203.937	30932474
AllCCS	[M+H]+	201.7	32859911
AllCCS	[M+H-H2O]+	199.4	32859911
AllCCS	[M+NH4]+	203.8	32859911
AllCCS	[M+Na]+	204.3	32859911
AllCCS	[M-H]-	197.1	32859911
AllCCS	[M+Na-2H]-	198.1	32859911
AllCCS	[M+HCOO]-	199.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	3.32 minutes	32390414
Predicted by Siyang on May 30, 2022	10.379 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.99 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	160.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1752.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	175.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	115.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	80.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	309.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	404.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	275.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	713.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	281.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	878.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	231.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	256.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	333.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	258.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	136.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside	CC1CC(=O)C=C(C)C11CCC(C1)C(C)(O)COC1OC(CO)C(O)C(O)C1O	4261.4	Standard polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside	CC1CC(=O)C=C(C)C11CCC(C1)C(C)(O)COC1OC(CO)C(O)C(O)C1O	3154.8	Standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside	CC1CC(=O)C=C(C)C11CCC(C1)C(C)(O)COC1OC(CO)C(O)C(O)C1O	3551.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,1TMS,isomer #1	CC1=CC(=O)CC(C)C12CCC(C(C)(COC1OC(CO)C(O)C(O)C1O)O[Si](C)(C)C)C2	3489.3	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,1TMS,isomer #2	CC1=CC(=O)CC(C)C12CCC(C(C)(O)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2	3471.3	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,1TMS,isomer #3	CC1=CC(=O)CC(C)C12CCC(C(C)(O)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2	3455.7	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,1TMS,isomer #4	CC1=CC(=O)CC(C)C12CCC(C(C)(O)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2	3439.0	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,1TMS,isomer #5	CC1=CC(=O)CC(C)C12CCC(C(C)(O)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2	3437.3	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,1TMS,isomer #6	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(O)COC1OC(CO)C(O)C(O)C1O)C2	3450.9	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,2TMS,isomer #1	CC1=CC(=O)CC(C)C12CCC(C(C)(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C)C2	3453.1	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,2TMS,isomer #10	CC1=CC(=O)CC(C)C12CCC(C(C)(O)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C2	3371.6	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,2TMS,isomer #11	CC1=CC(=O)CC(C)C12CCC(C(C)(O)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C2	3373.4	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,2TMS,isomer #12	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(O)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2	3371.6	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,2TMS,isomer #13	CC1=CC(=O)CC(C)C12CCC(C(C)(O)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2	3393.4	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,2TMS,isomer #14	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(O)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2	3341.5	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,2TMS,isomer #15	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(O)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2	3347.3	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,2TMS,isomer #2	CC1=CC(=O)CC(C)C12CCC(C(C)(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C)C2	3442.4	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,2TMS,isomer #3	CC1=CC(=O)CC(C)C12CCC(C(C)(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C)C2	3424.2	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,2TMS,isomer #4	CC1=CC(=O)CC(C)C12CCC(C(C)(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C)C2	3413.8	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,2TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(COC1OC(CO)C(O)C(O)C1O)O[Si](C)(C)C)C2	3415.2	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,2TMS,isomer #6	CC1=CC(=O)CC(C)C12CCC(C(C)(O)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C2	3412.8	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,2TMS,isomer #7	CC1=CC(=O)CC(C)C12CCC(C(C)(O)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C2	3400.3	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,2TMS,isomer #8	CC1=CC(=O)CC(C)C12CCC(C(C)(O)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C2	3389.8	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,2TMS,isomer #9	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(O)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2	3375.8	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,3TMS,isomer #1	CC1=CC(=O)CC(C)C12CCC(C(C)(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C)C2	3403.6	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,3TMS,isomer #10	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C)C2	3320.7	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,3TMS,isomer #11	CC1=CC(=O)CC(C)C12CCC(C(C)(O)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C2	3344.9	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,3TMS,isomer #12	CC1=CC(=O)CC(C)C12CCC(C(C)(O)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C2	3354.5	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,3TMS,isomer #13	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(O)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C2	3307.2	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,3TMS,isomer #14	CC1=CC(=O)CC(C)C12CCC(C(C)(O)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2	3351.6	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,3TMS,isomer #15	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(O)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C2	3280.6	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,3TMS,isomer #16	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(O)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C2	3290.7	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,3TMS,isomer #17	CC1=CC(=O)CC(C)C12CCC(C(C)(O)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2	3338.2	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,3TMS,isomer #18	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(O)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C2	3281.2	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,3TMS,isomer #19	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(O)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C2	3285.2	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,3TMS,isomer #2	CC1=CC(=O)CC(C)C12CCC(C(C)(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C)C2	3394.2	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,3TMS,isomer #20	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(O)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2	3295.3	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,3TMS,isomer #3	CC1=CC(=O)CC(C)C12CCC(C(C)(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C)C2	3374.1	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,3TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C)C2	3343.3	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,3TMS,isomer #5	CC1=CC(=O)CC(C)C12CCC(C(C)(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C)C2	3369.9	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,3TMS,isomer #6	CC1=CC(=O)CC(C)C12CCC(C(C)(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C)C2	3363.8	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,3TMS,isomer #7	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C)C2	3341.2	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,3TMS,isomer #8	CC1=CC(=O)CC(C)C12CCC(C(C)(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C)C2	3385.1	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,3TMS,isomer #9	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C)C2	3327.0	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,4TMS,isomer #1	CC1=CC(=O)CC(C)C12CCC(C(C)(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C)C2	3377.8	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,4TMS,isomer #10	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C)C2	3302.8	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,4TMS,isomer #11	CC1=CC(=O)CC(C)C12CCC(C(C)(O)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2	3354.3	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,4TMS,isomer #12	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(O)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C2	3266.6	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,4TMS,isomer #13	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(O)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C2	3282.0	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,4TMS,isomer #14	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(O)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2	3265.9	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,4TMS,isomer #15	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(O)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2	3253.2	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,4TMS,isomer #2	CC1=CC(=O)CC(C)C12CCC(C(C)(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C)C2	3388.2	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,4TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C)C2	3321.2	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,4TMS,isomer #4	CC1=CC(=O)CC(C)C12CCC(C(C)(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C)C2	3380.0	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,4TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C)C2	3292.6	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,4TMS,isomer #6	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C)C2	3303.3	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,4TMS,isomer #7	CC1=CC(=O)CC(C)C12CCC(C(C)(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C)C2	3356.3	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,4TMS,isomer #8	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C)C2	3287.2	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,4TMS,isomer #9	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C)C2	3292.9	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,5TMS,isomer #1	CC1=CC(=O)CC(C)C12CCC(C(C)(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C)C2	3404.3	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,5TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C)C2	3295.0	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,5TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C)C2	3312.6	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,5TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C)C2	3290.6	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,5TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C)C2	3273.9	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,5TMS,isomer #6	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(O)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2	3275.8	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,6TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C)C2	3299.5	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,6TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C)C2	3416.9	Standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,1TBDMS,isomer #1	CC1=CC(=O)CC(C)C12CCC(C(C)(COC1OC(CO)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C)C2	3734.2	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,1TBDMS,isomer #2	CC1=CC(=O)CC(C)C12CCC(C(C)(O)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C2	3701.1	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,1TBDMS,isomer #3	CC1=CC(=O)CC(C)C12CCC(C(C)(O)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C2	3699.1	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,1TBDMS,isomer #4	CC1=CC(=O)CC(C)C12CCC(C(C)(O)COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C2	3681.0	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,1TBDMS,isomer #5	CC1=CC(=O)CC(C)C12CCC(C(C)(O)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C2	3678.1	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,1TBDMS,isomer #6	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(O)COC1OC(CO)C(O)C(O)C1O)C2	3697.1	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,2TBDMS,isomer #1	CC1=CC(=O)CC(C)C12CCC(C(C)(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C)C2	3924.1	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,2TBDMS,isomer #10	CC1=CC(=O)CC(C)C12CCC(C(C)(O)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C2	3859.4	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,2TBDMS,isomer #11	CC1=CC(=O)CC(C)C12CCC(C(C)(O)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C2	3860.3	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,2TBDMS,isomer #12	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(O)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C2	3859.9	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,2TBDMS,isomer #13	CC1=CC(=O)CC(C)C12CCC(C(C)(O)COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C2	3877.6	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,2TBDMS,isomer #14	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(O)COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C2	3834.8	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,2TBDMS,isomer #15	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(O)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C2	3836.1	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,2TBDMS,isomer #2	CC1=CC(=O)CC(C)C12CCC(C(C)(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C)C2	3920.7	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,2TBDMS,isomer #3	CC1=CC(=O)CC(C)C12CCC(C(C)(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C)C2	3903.6	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,2TBDMS,isomer #4	CC1=CC(=O)CC(C)C12CCC(C(C)(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2	3894.2	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,2TBDMS,isomer #5	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(COC1OC(CO)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C)C2	3895.9	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,2TBDMS,isomer #6	CC1=CC(=O)CC(C)C12CCC(C(C)(O)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C2	3888.9	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,2TBDMS,isomer #7	CC1=CC(=O)CC(C)C12CCC(C(C)(O)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C2	3871.1	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,2TBDMS,isomer #8	CC1=CC(=O)CC(C)C12CCC(C(C)(O)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C2	3864.1	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,2TBDMS,isomer #9	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(O)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C2	3848.2	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,3TBDMS,isomer #1	CC1=CC(=O)CC(C)C12CCC(C(C)(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C)C2	4124.3	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,3TBDMS,isomer #10	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2	4045.1	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,3TBDMS,isomer #11	CC1=CC(=O)CC(C)C12CCC(C(C)(O)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C2	4074.8	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,3TBDMS,isomer #12	CC1=CC(=O)CC(C)C12CCC(C(C)(O)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C2	4073.4	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,3TBDMS,isomer #13	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(O)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C2	4016.1	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,3TBDMS,isomer #14	CC1=CC(=O)CC(C)C12CCC(C(C)(O)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C2	4076.5	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,3TBDMS,isomer #15	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(O)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C2	3995.0	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,3TBDMS,isomer #16	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(O)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C2	3993.8	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,3TBDMS,isomer #17	CC1=CC(=O)CC(C)C12CCC(C(C)(O)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C2	4060.6	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,3TBDMS,isomer #18	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(O)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C2	3994.9	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,3TBDMS,isomer #19	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(O)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C2	3987.1	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,3TBDMS,isomer #2	CC1=CC(=O)CC(C)C12CCC(C(C)(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C)C2	4110.7	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,3TBDMS,isomer #20	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(O)COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C2	4005.5	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,3TBDMS,isomer #3	CC1=CC(=O)CC(C)C12CCC(C(C)(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2	4100.0	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,3TBDMS,isomer #4	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C)C2	4060.7	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,3TBDMS,isomer #5	CC1=CC(=O)CC(C)C12CCC(C(C)(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C)C2	4089.3	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,3TBDMS,isomer #6	CC1=CC(=O)CC(C)C12CCC(C(C)(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2	4086.0	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,3TBDMS,isomer #7	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C)C2	4064.4	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,3TBDMS,isomer #8	CC1=CC(=O)CC(C)C12CCC(C(C)(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2	4103.9	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,3TBDMS,isomer #9	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C)C2	4043.7	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,4TBDMS,isomer #1	CC1=CC(=O)CC(C)C12CCC(C(C)(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C)C2	4319.6	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,4TBDMS,isomer #10	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2	4197.1	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,4TBDMS,isomer #11	CC1=CC(=O)CC(C)C12CCC(C(C)(O)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C2	4279.7	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,4TBDMS,isomer #12	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(O)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C2	4148.4	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,4TBDMS,isomer #13	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(O)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C2	4166.7	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,4TBDMS,isomer #14	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(O)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C2	4148.4	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,4TBDMS,isomer #15	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(O)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C2	4139.2	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,4TBDMS,isomer #2	CC1=CC(=O)CC(C)C12CCC(C(C)(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2	4327.9	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,4TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C)C2	4210.0	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,4TBDMS,isomer #4	CC1=CC(=O)CC(C)C12CCC(C(C)(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2	4322.9	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,4TBDMS,isomer #5	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C)C2	4191.4	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,4TBDMS,isomer #6	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2	4183.9	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,4TBDMS,isomer #7	CC1=CC(=O)CC(C)C12CCC(C(C)(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2	4287.1	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,4TBDMS,isomer #8	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C)C2	4189.2	Semi standard non polar	33892256
(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside,4TBDMS,isomer #9	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2	4184.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-000b-7928000000-8469cc4f98249e86d40e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside GC-MS (3 TMS) - 70eV, Positive	splash10-014i-3283219000-a2b7a5e87699d68ce345	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside 10V, Positive-QTOF	splash10-014j-0479700000-31e51cf560af7bef464c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside 20V, Positive-QTOF	splash10-0fbj-1893000000-3b0112d3c9284acfa155	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside 40V, Positive-QTOF	splash10-0uy0-1941000000-6a2843fa3f1133063430	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside 10V, Negative-QTOF	splash10-03di-3653900000-8257da0f64305318f269	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside 20V, Negative-QTOF	splash10-01t9-4942100000-0800ae9b0fcd631ffc91	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside 40V, Negative-QTOF	splash10-0ki6-9340000000-fedeb50b72a59c91e04b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside 10V, Negative-QTOF	splash10-03di-0000900000-5bc0ddb692c019f1d5f1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside 20V, Negative-QTOF	splash10-03di-8297800000-17ca89258a1fa6723989	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside 40V, Negative-QTOF	splash10-0btc-9141200000-f94a284465eba3a95eaa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside 10V, Positive-QTOF	splash10-0gbj-0297700000-0da0427350c02b29700f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside 20V, Positive-QTOF	splash10-000i-2953000000-f2ad81b7b8b937ce7220	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside 40V, Positive-QTOF	splash10-0gba-3910000000-63c8f9b3ebfb2bae12f6	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002859

KNApSAcK ID

Not Available

Chemspider ID

74886379

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751091

PDB ID

Not Available

ChEBI ID

168137

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside (HMDB0030895)

MOL for HMDB0030895 ((4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside)

3D MOL for HMDB0030895 ((4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside)

3D SDF for HMDB0030895 ((4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside)

3D-SDF for HMDB0030895 ((4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside)

PDB for HMDB0030895 ((4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside)

3D PDB for HMDB0030895 ((4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside)

SMILES for HMDB0030895 ((4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside)

INCHI for HMDB0030895 ((4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside)

Structure for HMDB0030895 ((4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside)

3D Structure for HMDB0030895 ((4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra