Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:24:34 UTC

Update Date

2022-03-07 02:56:03 UTC

HMDB ID

HMDB0039056

Secondary Accession Numbers

HMDB39056

Metabolite Identification

Common Name

(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside

Description

(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-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 (4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside.

Structure

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

HMDB0039056
     RDKit          3D
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside
 49 50  0  0  0  0  0  0  0  0999 V2000
    6.4468   -0.5762    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511   -0.1039    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5155    0.8616   -1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9913   -0.5105    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780    0.6615    1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    0.2512    1.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599   -0.4043    0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850   -0.8075    1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906   -0.2705    0.2478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4206   -0.7312    0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2227    0.3010    1.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6607    1.1578    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6204    2.1411    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0327    2.8755    1.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3992    0.4904   -0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7636    0.3612   -0.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8001   -0.7864   -1.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334   -0.5538   -2.4669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164   -1.5852   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0511   -2.4273    0.2907 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902   -0.6642   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897    0.4647   -1.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1929   -1.1687   -0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3711   -1.2770    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4333   -0.2773    0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2606    0.5242   -1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5405    1.0808   -1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9244    1.8060   -0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1074   -1.2737    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    0.9550    2.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2222    1.5282    0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527    0.4971    2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3916   -0.4673    2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263   -1.9179    1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2772   -1.4032    1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150    1.7550   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4707    1.5701    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0765    2.7430    0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272    3.6749    1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3877    1.2055   -1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0338   -0.5618   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6182   -1.4206   -1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1377   -0.0186   -2.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3547   -2.2286   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3280   -2.0243    1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930   -1.4469   -1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679    1.2484   -1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1548   -2.2709   -0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7091   -0.9765   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  1  0
 21 23  1  0
 23  4  1  0
 19 10  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
M  END


  Mrv0541 05061310492D          

 23 24  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  2  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  6  1  0  0  0  0
 18 11  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22  7  1  0  0  0  0
 22 16  1  0  0  0  0
 23 12  1  0  0  0  0
 23 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039056

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C1CC=C(COC2OC(CO)C(O)C(O)C2O)C(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O7/c1-8(2)9-3-4-10(11(18)5-9)7-22-16-15(21)14(20)13(19)12(6-17)23-16/h4,9,11-21H,1,3,5-7H2,2H3

> <INCHI_KEY>
FOPFIQVPEVWICE-UHFFFAOYSA-N

> <FORMULA>
C16H26O7

> <MOLECULAR_WEIGHT>
330.3734

> <EXACT_MASS>
330.167853186

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.992104010000126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[6-hydroxy-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.79

> <JCHEM_LOGP>
-1.0626052176666665

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.182519820643567

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.208460361600306

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083552346737

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
82.1838

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[6-hydroxy-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039056
     RDKit          3D
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside
 49 50  0  0  0  0  0  0  0  0999 V2000
    6.4468   -0.5762    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511   -0.1039    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5155    0.8616   -1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9913   -0.5105    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780    0.6615    1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    0.2512    1.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599   -0.4043    0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850   -0.8075    1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906   -0.2705    0.2478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4206   -0.7312    0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2227    0.3010    1.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6607    1.1578    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6204    2.1411    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0327    2.8755    1.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3992    0.4904   -0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7636    0.3612   -0.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8001   -0.7864   -1.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334   -0.5538   -2.4669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164   -1.5852   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0511   -2.4273    0.2907 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902   -0.6642   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897    0.4647   -1.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1929   -1.1687   -0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3711   -1.2770    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4333   -0.2773    0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2606    0.5242   -1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5405    1.0808   -1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9244    1.8060   -0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1074   -1.2737    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    0.9550    2.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2222    1.5282    0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527    0.4971    2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3916   -0.4673    2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263   -1.9179    1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2772   -1.4032    1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150    1.7550   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4707    1.5701    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0765    2.7430    0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272    3.6749    1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3877    1.2055   -1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0338   -0.5618   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6182   -1.4206   -1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1377   -0.0186   -2.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3547   -2.2286   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3280   -2.0243    1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930   -1.4469   -1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679    1.2484   -1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1548   -2.2709   -0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7091   -0.9765   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  1  0
 21 23  1  0
 23  4  1  0
 19 10  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  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       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.668  17.710   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.001  17.710   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.334  16.170   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.335  13.860   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    4    9                                                       
CONECT    4    3   10                                                       
CONECT    5    9   11                                                       
CONECT    6   12   17                                                       
CONECT    7   10   22                                                       
CONECT    8    1    2    9                                                  
CONECT    9    3    5    8                                                  
CONECT   10    4    7   11                                                  
CONECT   11    5   10   18                                                  
CONECT   12    6   13   23                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   22   23                                                  
CONECT   17    6                                                            
CONECT   18   11                                                            
CONECT   19   13                                                            
CONECT   20   14                                                            
CONECT   21   15                                                            
CONECT   22    7   16                                                       
CONECT   23   12   16                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0039056
HETATM    1  C1  UNL     1       6.447  -0.576   0.664  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.351  -0.104   0.091  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.515   0.862  -1.027  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.991  -0.511   0.532  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.278   0.661   1.152  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.912   0.251   1.540  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.160  -0.404   0.662  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.185  -0.807   1.046  1.00  0.00           C  
HETATM    9  O1  UNL     1      -1.191  -0.270   0.248  1.00  0.00           O  
HETATM   10  C9  UNL     1      -2.421  -0.731   0.718  1.00  0.00           C  
HETATM   11  O2  UNL     1      -3.223   0.301   1.185  1.00  0.00           O  
HETATM   12  C10 UNL     1      -3.661   1.158   0.204  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.620   2.141   0.848  1.00  0.00           C  
HETATM   14  O3  UNL     1      -4.033   2.876   1.848  1.00  0.00           O  
HETATM   15  C12 UNL     1      -4.399   0.490  -0.912  1.00  0.00           C  
HETATM   16  O4  UNL     1      -5.764   0.361  -0.582  1.00  0.00           O  
HETATM   17  C13 UNL     1      -3.800  -0.786  -1.382  1.00  0.00           C  
HETATM   18  O5  UNL     1      -2.933  -0.554  -2.467  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.116  -1.585  -0.312  1.00  0.00           C  
HETATM   20  O6  UNL     1      -4.051  -2.427   0.291  1.00  0.00           O  
HETATM   21  C15 UNL     1       1.790  -0.664  -0.659  1.00  0.00           C  
HETATM   22  O7  UNL     1       1.790   0.465  -1.476  1.00  0.00           O  
HETATM   23  C16 UNL     1       3.193  -1.169  -0.557  1.00  0.00           C  
HETATM   24  H1  UNL     1       6.371  -1.277   1.476  1.00  0.00           H  
HETATM   25  H2  UNL     1       7.433  -0.277   0.339  1.00  0.00           H  
HETATM   26  H3  UNL     1       6.261   0.524  -1.750  1.00  0.00           H  
HETATM   27  H4  UNL     1       4.541   1.081  -1.526  1.00  0.00           H  
HETATM   28  H5  UNL     1       5.924   1.806  -0.569  1.00  0.00           H  
HETATM   29  H6  UNL     1       4.107  -1.274   1.356  1.00  0.00           H  
HETATM   30  H7  UNL     1       3.876   0.955   2.060  1.00  0.00           H  
HETATM   31  H8  UNL     1       3.222   1.528   0.470  1.00  0.00           H  
HETATM   32  H9  UNL     1       1.553   0.497   2.541  1.00  0.00           H  
HETATM   33  H10 UNL     1      -0.392  -0.467   2.079  1.00  0.00           H  
HETATM   34  H11 UNL     1      -0.226  -1.918   1.079  1.00  0.00           H  
HETATM   35  H12 UNL     1      -2.277  -1.403   1.603  1.00  0.00           H  
HETATM   36  H13 UNL     1      -2.815   1.755  -0.190  1.00  0.00           H  
HETATM   37  H14 UNL     1      -5.471   1.570   1.322  1.00  0.00           H  
HETATM   38  H15 UNL     1      -5.076   2.743   0.041  1.00  0.00           H  
HETATM   39  H16 UNL     1      -3.627   3.675   1.442  1.00  0.00           H  
HETATM   40  H17 UNL     1      -4.388   1.205  -1.783  1.00  0.00           H  
HETATM   41  H18 UNL     1      -6.034  -0.562  -0.711  1.00  0.00           H  
HETATM   42  H19 UNL     1      -4.618  -1.421  -1.793  1.00  0.00           H  
HETATM   43  H20 UNL     1      -2.138  -0.019  -2.187  1.00  0.00           H  
HETATM   44  H21 UNL     1      -2.355  -2.229  -0.797  1.00  0.00           H  
HETATM   45  H22 UNL     1      -4.328  -2.024   1.148  1.00  0.00           H  
HETATM   46  H23 UNL     1       1.193  -1.447  -1.205  1.00  0.00           H  
HETATM   47  H24 UNL     1       1.368   1.248  -1.036  1.00  0.00           H  
HETATM   48  H25 UNL     1       3.155  -2.271  -0.447  1.00  0.00           H  
HETATM   49  H26 UNL     1       3.709  -0.976  -1.533  1.00  0.00           H  
CONECT    1    2    2   24   25
CONECT    2    3    4
CONECT    3   26   27   28
CONECT    4    5   23   29
CONECT    5    6   30   31
CONECT    6    7    7   32
CONECT    7    8   21
CONECT    8    9   33   34
CONECT    9   10
CONECT   10   11   19   35
CONECT   11   12
CONECT   12   13   15   36
CONECT   13   14   37   38
CONECT   14   39
CONECT   15   16   17   40
CONECT   16   41
CONECT   17   18   19   42
CONECT   18   43
CONECT   19   20   44
CONECT   20   45
CONECT   21   22   23   46
CONECT   22   47
CONECT   23   48   49
END

HMDB0039056
     RDKit          3D
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside
 49 50  0  0  0  0  0  0  0  0999 V2000
    6.4468   -0.5762    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511   -0.1039    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5155    0.8616   -1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9913   -0.5105    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780    0.6615    1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    0.2512    1.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599   -0.4043    0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850   -0.8075    1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906   -0.2705    0.2478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4206   -0.7312    0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2227    0.3010    1.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6607    1.1578    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6204    2.1411    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0327    2.8755    1.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3992    0.4904   -0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7636    0.3612   -0.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8001   -0.7864   -1.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334   -0.5538   -2.4669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164   -1.5852   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0511   -2.4273    0.2907 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902   -0.6642   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897    0.4647   -1.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1929   -1.1687   -0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3711   -1.2770    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4333   -0.2773    0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2606    0.5242   -1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5405    1.0808   -1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9244    1.8060   -0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1074   -1.2737    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    0.9550    2.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2222    1.5282    0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527    0.4971    2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3916   -0.4673    2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263   -1.9179    1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2772   -1.4032    1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150    1.7550   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4707    1.5701    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0765    2.7430    0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272    3.6749    1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3877    1.2055   -1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0338   -0.5618   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6182   -1.4206   -1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1377   -0.0186   -2.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3547   -2.2286   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3280   -2.0243    1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930   -1.4469   -1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679    1.2484   -1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1548   -2.2709   -0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7091   -0.9765   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  1  0
 21 23  1  0
 23  4  1  0
 19 10  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₂₆O₇

Average Molecular Weight

330.3734

Monoisotopic Molecular Weight

330.167853186

IUPAC Name

2-{[6-hydroxy-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{[6-hydroxy-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

402593-54-8

SMILES

CC(=C)C1CC=C(COC2OC(CO)C(O)C(O)C2O)C(O)C1

InChI Identifier

InChI=1S/C16H26O7/c1-8(2)9-3-4-10(11(18)5-9)7-22-16-15(21)14(20)13(19)12(6-17)23-16/h4,9,11-21H,1,3,5-7H2,2H3

InChI Key

FOPFIQVPEVWICE-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
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monocyclic monoterpenoid
Monoterpenoid
P-menthane monoterpenoid
Oxane
Monosaccharide
Secondary alcohol
Polyol
Oxacycle
Acetal
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039056)

Source

Endogenous

Endogenous (HMDB: HMDB0039056)

Plant

Plant (HMDB: HMDB0039056)

Animal

Animal (HMDB: HMDB0039056)

Exogenous

Food

Food (HMDB: HMDB0039056)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0039056)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0039056)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0039056)

Lipid metabolism pathway (HMDB: HMDB0039056)

Cellular process

Cell signaling (HMDB: HMDB0039056)

Biochemical process

Lipid transport (HMDB: HMDB0039056)

Role

Biological role

Energy source (HMDB: HMDB0039056)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039056)

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	17.4 g/L	ALOGPS
logP	-0.79	ALOGPS
logP	-1.1	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	119.61 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	82.18 m³·mol⁻¹	ChemAxon
Polarizability	34.99 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	178.935	31661259
DarkChem	[M-H]-	172.078	31661259
DeepCCS	[M+H]+	175.302	30932474
DeepCCS	[M-H]-	172.944	30932474
DeepCCS	[M-2H]-	206.243	30932474
DeepCCS	[M+Na]+	181.492	30932474
AllCCS	[M+H]+	181.2	32859911
AllCCS	[M+H-H2O]+	178.2	32859911
AllCCS	[M+NH4]+	183.9	32859911
AllCCS	[M+Na]+	184.7	32859911
AllCCS	[M-H]-	177.8	32859911
AllCCS	[M+Na-2H]-	178.1	32859911
AllCCS	[M+HCOO]-	178.7	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.	2.58 minutes	32390414
Predicted by Siyang on May 30, 2022	10.0921 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.25 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	184.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1413.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	203.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	89.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	174.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	56.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	283.1 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	344.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	205.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	656.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	236.4 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	961.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	192.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	223.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	479.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	340.6 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	173.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside	CC(=C)C1CC=C(COC2OC(CO)C(O)C(O)C2O)C(O)C1	3070.1	Standard polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside	CC(=C)C1CC=C(COC2OC(CO)C(O)C(O)C2O)C(O)C1	2731.4	Standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside	CC(=C)C1CC=C(COC2OC(CO)C(O)C(O)C2O)C(O)C1	2862.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,1TMS,isomer #1	C=C(C)C1CC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(O)C1	2726.5	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,1TMS,isomer #2	C=C(C)C1CC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)C1	2708.2	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,1TMS,isomer #3	C=C(C)C1CC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)C1	2699.0	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,1TMS,isomer #4	C=C(C)C1CC=C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)C1	2701.0	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,1TMS,isomer #5	C=C(C)C1CC=C(COC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)C1	2721.8	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,2TMS,isomer #1	C=C(C)C1CC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O)C1	2706.9	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,2TMS,isomer #10	C=C(C)C1CC=C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1	2669.1	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,2TMS,isomer #2	C=C(C)C1CC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O)C1	2700.9	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,2TMS,isomer #3	C=C(C)C1CC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O)C1	2698.6	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,2TMS,isomer #4	C=C(C)C1CC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C)C1	2680.1	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,2TMS,isomer #5	C=C(C)C1CC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1	2692.1	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,2TMS,isomer #6	C=C(C)C1CC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1	2687.2	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,2TMS,isomer #7	C=C(C)C1CC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1	2673.0	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,2TMS,isomer #8	C=C(C)C1CC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1	2703.6	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,2TMS,isomer #9	C=C(C)C1CC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1	2654.2	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,3TMS,isomer #1	C=C(C)C1CC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1	2715.5	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,3TMS,isomer #10	C=C(C)C1CC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1	2662.0	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,3TMS,isomer #2	C=C(C)C1CC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1	2722.7	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,3TMS,isomer #3	C=C(C)C1CC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1	2657.6	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,3TMS,isomer #4	C=C(C)C1CC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1	2712.6	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,3TMS,isomer #5	C=C(C)C1CC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1	2654.5	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,3TMS,isomer #6	C=C(C)C1CC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1	2656.9	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,3TMS,isomer #7	C=C(C)C1CC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1	2715.9	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,3TMS,isomer #8	C=C(C)C1CC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1	2650.9	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,3TMS,isomer #9	C=C(C)C1CC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1	2664.7	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,4TMS,isomer #1	C=C(C)C1CC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1	2761.7	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,4TMS,isomer #2	C=C(C)C1CC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1	2664.7	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,4TMS,isomer #3	C=C(C)C1CC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1	2699.7	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,4TMS,isomer #4	C=C(C)C1CC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1	2659.0	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,4TMS,isomer #5	C=C(C)C1CC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1	2638.0	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,5TMS,isomer #1	C=C(C)C1CC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1	2727.3	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,1TBDMS,isomer #1	C=C(C)C1CC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O)C1	2960.4	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,1TBDMS,isomer #2	C=C(C)C1CC=C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1	2957.0	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,1TBDMS,isomer #3	C=C(C)C1CC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1	2951.1	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,1TBDMS,isomer #4	C=C(C)C1CC=C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1	2953.9	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,1TBDMS,isomer #5	C=C(C)C1CC=C(COC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1	2961.2	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,2TBDMS,isomer #1	C=C(C)C1CC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1	3160.7	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,2TBDMS,isomer #10	C=C(C)C1CC=C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1	3129.0	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,2TBDMS,isomer #2	C=C(C)C1CC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1	3154.2	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,2TBDMS,isomer #3	C=C(C)C1CC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1	3154.7	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,2TBDMS,isomer #4	C=C(C)C1CC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1	3108.3	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,2TBDMS,isomer #5	C=C(C)C1CC=C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1	3168.5	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,2TBDMS,isomer #6	C=C(C)C1CC=C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1	3164.4	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,2TBDMS,isomer #7	C=C(C)C1CC=C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1	3129.9	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,2TBDMS,isomer #8	C=C(C)C1CC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1	3172.8	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,2TBDMS,isomer #9	C=C(C)C1CC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1	3107.1	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,3TBDMS,isomer #1	C=C(C)C1CC=C(COC2OC(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)C2O)C(O)C1	3396.3	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,3TBDMS,isomer #10	C=C(C)C1CC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1	3327.0	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,3TBDMS,isomer #2	C=C(C)C1CC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1	3405.8	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,3TBDMS,isomer #3	C=C(C)C1CC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1	3323.4	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,3TBDMS,isomer #4	C=C(C)C1CC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1	3397.1	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,3TBDMS,isomer #5	C=C(C)C1CC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1	3302.0	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,3TBDMS,isomer #6	C=C(C)C1CC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1	3321.0	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,3TBDMS,isomer #7	C=C(C)C1CC=C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1	3393.8	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,3TBDMS,isomer #8	C=C(C)C1CC=C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1	3312.5	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,3TBDMS,isomer #9	C=C(C)C1CC=C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1	3318.7	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,4TBDMS,isomer #1	C=C(C)C1CC=C(COC2OC(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)C2O[Si](C)(C)C(C)(C)C)C(O)C1	3631.8	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,4TBDMS,isomer #2	C=C(C)C1CC=C(COC2OC(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)C2O)C(O[Si](C)(C)C(C)(C)C)C1	3518.5	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,4TBDMS,isomer #3	C=C(C)C1CC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1	3553.7	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,4TBDMS,isomer #4	C=C(C)C1CC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1	3523.3	Semi standard non polar	33892256
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside,4TBDMS,isomer #5	C=C(C)C1CC=C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1	3502.8	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 - (4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-9765000000-d74e919d641794ec4d3b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside GC-MS (5 TMS) - 70eV, Positive	splash10-004i-2020009000-1b148e4d1bc09c4be47a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-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 - (4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside 10V, Positive-QTOF	splash10-0il0-0928000000-f8680b934a5b05cf5f3c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside 20V, Positive-QTOF	splash10-0udi-1901000000-acf3edbd6026c3ea6972	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside 40V, Positive-QTOF	splash10-0udi-7910000000-cf1ff1d2e19d60cb132e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside 10V, Negative-QTOF	splash10-004i-1619000000-883bc215dba512183861	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside 20V, Negative-QTOF	splash10-03fr-3912000000-d84a805c1f4e127038d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside 40V, Negative-QTOF	splash10-0ap3-9700000000-affffd4f484feb4efc95	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside 10V, Negative-QTOF	splash10-004i-0109000000-fbda46e00b8e433a3a4c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside 20V, Negative-QTOF	splash10-05ot-3913000000-dd657b689b579d9755b9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside 40V, Negative-QTOF	splash10-0596-9801000000-9bd3bc000c17d63ff874	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside 10V, Positive-QTOF	splash10-01q9-1629000000-b6dd423ccf533c849e70	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside 20V, Positive-QTOF	splash10-001i-3901000000-57cfa3f3c897e85a2544	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside 40V, Positive-QTOF	splash10-0kar-5900000000-65bb43130f61a215deea	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)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

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

FDB018554

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85382765

PDB ID

Not Available

ChEBI ID

175228

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 (4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside (HMDB0039056)

MOL for HMDB0039056 ((4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside)

3D MOL for HMDB0039056 ((4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside)

3D SDF for HMDB0039056 ((4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside)

3D-SDF for HMDB0039056 ((4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside)

PDB for HMDB0039056 ((4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside)

3D PDB for HMDB0039056 ((4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside)

SMILES for HMDB0039056 ((4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside)

INCHI for HMDB0039056 ((4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside)

Structure for HMDB0039056 ((4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside)

3D Structure for HMDB0039056 ((4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra