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Showing metabocard for Methyl 7-epi-12-hydroxyjasmonate glucoside (HMDB0031763)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:19 UTC
Update Date2022-03-07 02:53:06 UTC
HMDB IDHMDB0031763
Secondary Accession Numbers
  • HMDB31763
Metabolite Identification
Common NameMethyl 7-epi-12-hydroxyjasmonate glucoside
DescriptionMethyl 7-epi-12-hydroxyjasmonate glucoside belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review a small amount of articles have been published on Methyl 7-epi-12-hydroxyjasmonate glucoside.
Structure
Data?1563862167
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031763 (Methyl 7-epi-12-hydroxyjasmonate glucoside)


  Mrv0541 05061306072D          

 28 29  0  0  0  0            999 V2000
   -0.7112    3.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498    6.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0652    6.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4629    6.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    6.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    5.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    6.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2475    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    5.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3313    9.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    5.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    6.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1598    8.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619    4.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7729    7.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6014    7.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8167    6.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2036    7.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1159    9.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586    4.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5575    8.1811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2145    6.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6452    6.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468    3.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4190    7.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3752    8.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 16 14  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 10  1  0  0  0  0
 21 13  2  0  0  0  0
 22 15  2  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26  1  1  0  0  0  0
 26 15  1  0  0  0  0
 27  8  1  0  0  0  0
 27 19  1  0  0  0  0
 28 14  1  0  0  0  0
 28 19  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031763 (Methyl 7-epi-12-hydroxyjasmonate glucoside)

HMDB0031763
     RDKit          3D
Methyl 7-epi-12-hydroxyjasmonate glucoside
 58 59  0  0  0  0  0  0  0  0999 V2000
   -7.6648    2.3251   -0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3702    1.8186   -0.5934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7872    0.8407   -1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4677    0.4422   -2.3725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4307    0.2828   -1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5755   -1.0800   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3570   -0.8622    0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3025   -0.2282    1.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9893   -0.7409    1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9186   -0.4678    1.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2837   -1.6118    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1819   -1.6475   -0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712   -2.1917   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549   -1.4848   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3661   -2.0428    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256   -1.2409    1.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2357    0.0414    1.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3416    0.2011    0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703    0.5631    1.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5708    0.4161    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8688    0.3247    1.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8484   -0.7707    2.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5900    1.4879   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5982    2.7620    0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335    1.3386   -1.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3315    0.0780   -1.9166 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1638    1.3759   -0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9623    1.4321   -1.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0509    2.9003   -0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3748    1.4813   -1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6760    2.9289   -1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8255    0.2418   -2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525    0.9456   -0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0888   -1.8045   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2363   -0.2196    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6128   -1.8722    1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4086   -0.5656    2.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3146    0.8719    1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4729   -2.6336    0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9581   -0.5851   -1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4567   -2.1591   -1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799   -3.1785    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632   -0.4901   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0820   -3.0587    0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164   -2.1639   -0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167   -1.7740    2.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683   -1.1772    2.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050   -0.7312    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4524   -0.5607   -0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0781    1.2282    1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6708    0.1687    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7046   -1.6115    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4437    1.3226   -1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3237    2.8466    0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227    2.1592   -2.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108   -0.1969   -2.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012    2.2946    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9873    1.7852   -1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 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
 11  6  1  0
 27 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 18 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
M  END
Download

3D SDF for HMDB0031763 (Methyl 7-epi-12-hydroxyjasmonate glucoside)


  Mrv0541 05061306072D          

 28 29  0  0  0  0            999 V2000
   -0.7112    3.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498    6.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0652    6.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4629    6.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    6.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    5.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    6.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2475    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    5.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3313    9.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    5.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    6.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1598    8.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619    4.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7729    7.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6014    7.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8167    6.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2036    7.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1159    9.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586    4.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5575    8.1811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2145    6.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6452    6.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468    3.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4190    7.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3752    8.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 16 14  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 10  1  0  0  0  0
 21 13  2  0  0  0  0
 22 15  2  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26  1  1  0  0  0  0
 26 15  1  0  0  0  0
 27  8  1  0  0  0  0
 27 19  1  0  0  0  0
 28 14  1  0  0  0  0
 28 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031763

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)CC1CCC(=O)C1C\C=C\CCOC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O9/c1-26-15(22)9-11-6-7-13(21)12(11)5-3-2-4-8-27-19-18(25)17(24)16(23)14(10-20)28-19/h2-3,11-12,14,16-20,23-25H,4-10H2,1H3/b3-2+

> <INCHI_KEY>
AJWIFVNLXHFTFD-NSCUHMNNSA-N

> <FORMULA>
C19H30O9

> <MOLECULAR_WEIGHT>
402.4361

> <EXACT_MASS>
402.188982558

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
41.854607368300535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-{3-oxo-2-[(2E)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-2-en-1-yl]cyclopentyl}acetate

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-0.6473093286666664

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200250946661985

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210972759890888

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083411872574

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
97.66759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-{3-oxo-2-[(2E)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-2-en-1-yl]cyclopentyl}acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0031763 (Methyl 7-epi-12-hydroxyjasmonate glucoside)

HMDB0031763
     RDKit          3D
Methyl 7-epi-12-hydroxyjasmonate glucoside
 58 59  0  0  0  0  0  0  0  0999 V2000
   -7.6648    2.3251   -0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3702    1.8186   -0.5934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7872    0.8407   -1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4677    0.4422   -2.3725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4307    0.2828   -1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5755   -1.0800   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3570   -0.8622    0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3025   -0.2282    1.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9893   -0.7409    1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9186   -0.4678    1.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2837   -1.6118    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1819   -1.6475   -0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712   -2.1917   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549   -1.4848   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3661   -2.0428    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256   -1.2409    1.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2357    0.0414    1.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3416    0.2011    0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703    0.5631    1.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5708    0.4161    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8688    0.3247    1.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8484   -0.7707    2.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5900    1.4879   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5982    2.7620    0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335    1.3386   -1.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3315    0.0780   -1.9166 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1638    1.3759   -0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9623    1.4321   -1.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0509    2.9003   -0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3748    1.4813   -1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6760    2.9289   -1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8255    0.2418   -2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525    0.9456   -0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0888   -1.8045   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2363   -0.2196    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6128   -1.8722    1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4086   -0.5656    2.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3146    0.8719    1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4729   -2.6336    0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9581   -0.5851   -1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4567   -2.1591   -1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799   -3.1785    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632   -0.4901   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0820   -3.0587    0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164   -2.1639   -0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167   -1.7740    2.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683   -1.1772    2.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050   -0.7312    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4524   -0.5607   -0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0781    1.2282    1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6708    0.1687    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7046   -1.6115    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4437    1.3226   -1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3237    2.8466    0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227    2.1592   -2.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108   -0.1969   -2.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012    2.2946    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9873    1.7852   -1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 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
 11  6  1  0
 27 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 18 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
M  END
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PDB for HMDB0031763 (Methyl 7-epi-12-hydroxyjasmonate glucoside)

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      -1.328   5.725   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.320  12.416   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.855  11.940   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.464  11.386   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.711  12.971   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.770  11.030   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.246  12.495   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.929  11.862   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.675   9.784   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -11.818  17.332   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.770  11.030   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.246  12.495   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  13.400   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -11.498  15.826   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.049   8.377   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.643  14.796   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -12.323  13.289   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.858  12.813   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.713  13.844   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -13.283  17.808   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.000  14.940   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.483   8.217   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0     -14.107  15.271   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0     -13.467  12.259   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0     -10.538  11.307   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.954   7.132   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -8.249  13.368   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -10.034  15.350   0.000  0.00  0.00           O+0
CONECT    1   26                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3   12                                                       
CONECT    6    7   11                                                       
CONECT    7    6   13                                                       
CONECT    8    4   27                                                       
CONECT    9   11   15                                                       
CONECT   10   14   20                                                       
CONECT   11    6    9   12                                                  
CONECT   12    5   11   13                                                  
CONECT   13    7   12   21                                                  
CONECT   14   10   16   28                                                  
CONECT   15    9   22   26                                                  
CONECT   16   14   17   23                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   27   28                                                  
CONECT   20   10                                                            
CONECT   21   13                                                            
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   18                                                            
CONECT   26    1   15                                                       
CONECT   27    8   19                                                       
CONECT   28   14   19                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END
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3D PDB for HMDB0031763 (Methyl 7-epi-12-hydroxyjasmonate glucoside)

COMPND    HMDB0031763
HETATM    1  C1  UNL     1      -7.665   2.325  -0.889  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.370   1.819  -0.593  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.787   0.841  -1.391  1.00  0.00           C  
HETATM    4  O2  UNL     1      -6.468   0.442  -2.373  1.00  0.00           O  
HETATM    5  C3  UNL     1      -4.431   0.283  -1.115  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.576  -1.080  -0.472  1.00  0.00           C  
HETATM    7  C5  UNL     1      -5.357  -0.862   0.822  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.302  -0.228   1.691  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.989  -0.741   1.194  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.919  -0.468   1.668  1.00  0.00           O  
HETATM   11  C8  UNL     1      -3.284  -1.612   0.051  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.182  -1.648  -0.973  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.971  -2.192  -0.326  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.155  -1.485  -0.249  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.366  -2.043   0.404  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.826  -1.241   1.553  1.00  0.00           C  
HETATM   17  O4  UNL     1       2.236   0.041   1.355  1.00  0.00           O  
HETATM   18  C14 UNL     1       3.342   0.201   0.533  1.00  0.00           C  
HETATM   19  O5  UNL     1       4.470   0.563   1.364  1.00  0.00           O  
HETATM   20  C15 UNL     1       5.571   0.416   0.523  1.00  0.00           C  
HETATM   21  C16 UNL     1       6.869   0.325   1.291  1.00  0.00           C  
HETATM   22  O6  UNL     1       6.848  -0.771   2.152  1.00  0.00           O  
HETATM   23  C17 UNL     1       5.590   1.488  -0.518  1.00  0.00           C  
HETATM   24  O7  UNL     1       5.598   2.762   0.011  1.00  0.00           O  
HETATM   25  C18 UNL     1       4.333   1.339  -1.359  1.00  0.00           C  
HETATM   26  O8  UNL     1       4.332   0.078  -1.917  1.00  0.00           O  
HETATM   27  C19 UNL     1       3.164   1.376  -0.364  1.00  0.00           C  
HETATM   28  O9  UNL     1       1.962   1.432  -1.019  1.00  0.00           O  
HETATM   29  H1  UNL     1      -8.051   2.900  -0.036  1.00  0.00           H  
HETATM   30  H2  UNL     1      -8.375   1.481  -1.058  1.00  0.00           H  
HETATM   31  H3  UNL     1      -7.676   2.929  -1.819  1.00  0.00           H  
HETATM   32  H4  UNL     1      -3.825   0.242  -2.044  1.00  0.00           H  
HETATM   33  H5  UNL     1      -3.953   0.946  -0.359  1.00  0.00           H  
HETATM   34  H6  UNL     1      -5.089  -1.805  -1.135  1.00  0.00           H  
HETATM   35  H7  UNL     1      -6.236  -0.220   0.660  1.00  0.00           H  
HETATM   36  H8  UNL     1      -5.613  -1.872   1.218  1.00  0.00           H  
HETATM   37  H9  UNL     1      -4.409  -0.566   2.742  1.00  0.00           H  
HETATM   38  H10 UNL     1      -4.315   0.872   1.652  1.00  0.00           H  
HETATM   39  H11 UNL     1      -3.473  -2.634   0.441  1.00  0.00           H  
HETATM   40  H12 UNL     1      -1.958  -0.585  -1.258  1.00  0.00           H  
HETATM   41  H13 UNL     1      -2.457  -2.159  -1.897  1.00  0.00           H  
HETATM   42  H14 UNL     1      -0.980  -3.179   0.099  1.00  0.00           H  
HETATM   43  H15 UNL     1       0.163  -0.490  -0.677  1.00  0.00           H  
HETATM   44  H16 UNL     1       1.082  -3.059   0.796  1.00  0.00           H  
HETATM   45  H17 UNL     1       2.116  -2.164  -0.406  1.00  0.00           H  
HETATM   46  H18 UNL     1       2.617  -1.774   2.163  1.00  0.00           H  
HETATM   47  H19 UNL     1       0.968  -1.177   2.297  1.00  0.00           H  
HETATM   48  H20 UNL     1       3.705  -0.731   0.075  1.00  0.00           H  
HETATM   49  H21 UNL     1       5.452  -0.561  -0.011  1.00  0.00           H  
HETATM   50  H22 UNL     1       7.078   1.228   1.877  1.00  0.00           H  
HETATM   51  H23 UNL     1       7.671   0.169   0.534  1.00  0.00           H  
HETATM   52  H24 UNL     1       6.705  -1.611   1.620  1.00  0.00           H  
HETATM   53  H25 UNL     1       6.444   1.323  -1.210  1.00  0.00           H  
HETATM   54  H26 UNL     1       6.324   2.847   0.682  1.00  0.00           H  
HETATM   55  H27 UNL     1       4.223   2.159  -2.088  1.00  0.00           H  
HETATM   56  H28 UNL     1       5.211  -0.197  -2.283  1.00  0.00           H  
HETATM   57  H29 UNL     1       3.301   2.295   0.291  1.00  0.00           H  
HETATM   58  H30 UNL     1       1.987   1.785  -1.921  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   32   33
CONECT    6    7   11   34
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   10   11
CONECT   11   12   39
CONECT   12   13   40   41
CONECT   13   14   14   42
CONECT   14   15   43
CONECT   15   16   44   45
CONECT   16   17   46   47
CONECT   17   18
CONECT   18   19   27   48
CONECT   19   20
CONECT   20   21   23   49
CONECT   21   22   50   51
CONECT   22   52
CONECT   23   24   25   53
CONECT   24   54
CONECT   25   26   27   55
CONECT   26   56
CONECT   27   28   57
CONECT   28   58
END
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SMILES for HMDB0031763 (Methyl 7-epi-12-hydroxyjasmonate glucoside)

COC(=O)CC1CCC(=O)C1C\C=C\CCOC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0031763 (Methyl 7-epi-12-hydroxyjasmonate glucoside)

InChI=1S/C19H30O9/c1-26-15(22)9-11-6-7-13(21)12(11)5-3-2-4-8-27-19-18(25)17(24)16(23)14(10-20)28-19/h2-3,11-12,14,16-20,23-25H,4-10H2,1H3/b3-2+
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Methyl 7-epi-12-hydroxyjasmonic acid glucosideGenerator
Methyl 2-{3-oxo-2-[(2E)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-2-en-1-yl]cyclopentyl}acetic acidHMDB
Chemical FormulaC19H30O9
Average Molecular Weight402.4361
Monoisotopic Molecular Weight402.188982558
IUPAC Namemethyl 2-{3-oxo-2-[(2E)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-2-en-1-yl]cyclopentyl}acetate
Traditional Namemethyl 2-{3-oxo-2-[(2E)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-2-en-1-yl]cyclopentyl}acetate
CAS Registry Number142465-56-3
SMILES
COC(=O)CC1CCC(=O)C1C\C=C\CCOC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C19H30O9/c1-26-15(22)9-11-6-7-13(21)12(11)5-3-2-4-8-27-19-18(25)17(24)16(23)14(10-20)28-19/h2-3,11-12,14,16-20,23-25H,4-10H2,1H3/b3-2+
InChI KeyAJWIFVNLXHFTFD-NSCUHMNNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl glycosides
Direct ParentFatty acyl glycosides of mono- and disaccharides
Alternative Parents
Substituents
  • Fatty acyl glycoside of mono- or disaccharide
  • Jasmonic acid
  • Alkyl glycoside
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Monosaccharide
  • Oxane
  • Methyl ester
  • Carboxylic acid ester
  • Ketone
  • Cyclic ketone
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Carboxylic acid derivative
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Primary alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.76 g/LALOGPS
logP0.16ALOGPS
logP-0.65ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area142.75 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity97.67 m³·mol⁻¹ChemAxon
Polarizability41.85 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+194.66531661259
DarkChem[M-H]-187.97331661259
DeepCCS[M+H]+189.46530932474
DeepCCS[M-H]-187.10730932474
DeepCCS[M-2H]-221.39930932474
DeepCCS[M+Na]+196.66330932474
AllCCS[M+H]+196.632859911
AllCCS[M+H-H2O]+194.232859911
AllCCS[M+NH4]+198.832859911
AllCCS[M+Na]+199.432859911
AllCCS[M-H]-193.732859911
AllCCS[M+Na-2H]-194.632859911
AllCCS[M+HCOO]-195.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl 7-epi-12-hydroxyjasmonate glucosideCOC(=O)CC1CCC(=O)C1C\C=C\CCOC1OC(CO)C(O)C(O)C1O3708.3Standard polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucosideCOC(=O)CC1CCC(=O)C1C\C=C\CCOC1OC(CO)C(O)C(O)C1O3042.3Standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucosideCOC(=O)CC1CCC(=O)C1C\C=C\CCOC1OC(CO)C(O)C(O)C1O3159.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Methyl 7-epi-12-hydroxyjasmonate glucoside,1TMS,isomer #1COC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O3224.4Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,1TMS,isomer #2COC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O3208.4Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,1TMS,isomer #3COC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O3182.4Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,1TMS,isomer #4COC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C3188.5Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,1TMS,isomer #5COC(=O)CC1CCC(O[Si](C)(C)C)=C1C/C=C/CCOC1OC(CO)C(O)C(O)C1O3200.0Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,1TMS,isomer #6COC(=O)CC1CC=C(O[Si](C)(C)C)C1C/C=C/CCOC1OC(CO)C(O)C(O)C1O3252.5Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,2TMS,isomer #1COC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O3172.2Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,2TMS,isomer #10COC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3148.2Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,2TMS,isomer #11COC(=O)CC1CCC(O[Si](C)(C)C)=C1C/C=C/CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O3185.6Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,2TMS,isomer #12COC(=O)CC1CC=C(O[Si](C)(C)C)C1C/C=C/CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O3180.5Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,2TMS,isomer #13COC(=O)CC1CCC(O[Si](C)(C)C)=C1C/C=C/CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C3173.5Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,2TMS,isomer #14COC(=O)CC1CC=C(O[Si](C)(C)C)C1C/C=C/CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C3178.4Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,2TMS,isomer #2COC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O3158.6Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,2TMS,isomer #3COC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C3164.0Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,2TMS,isomer #4COC(=O)CC1CCC(O[Si](C)(C)C)=C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O3184.4Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,2TMS,isomer #5COC(=O)CC1CC=C(O[Si](C)(C)C)C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O3191.1Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,2TMS,isomer #6COC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3150.8Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,2TMS,isomer #7COC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3148.8Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,2TMS,isomer #8COC(=O)CC1CCC(O[Si](C)(C)C)=C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O3200.7Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,2TMS,isomer #9COC(=O)CC1CC=C(O[Si](C)(C)C)C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O3200.0Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #1COC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3132.4Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #10COC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3112.6Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #11COC(=O)CC1CCC(O[Si](C)(C)C)=C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3165.1Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #12COC(=O)CC1CC=C(O[Si](C)(C)C)C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3156.0Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #13COC(=O)CC1CCC(O[Si](C)(C)C)=C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3150.5Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #14COC(=O)CC1CC=C(O[Si](C)(C)C)C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3158.7Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #15COC(=O)CC1CCC(O[Si](C)(C)C)=C1C/C=C/CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3164.0Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #16COC(=O)CC1CC=C(O[Si](C)(C)C)C1C/C=C/CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3160.9Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #2COC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3166.1Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #3COC(=O)CC1CCC(O[Si](C)(C)C)=C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O3178.8Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #4COC(=O)CC1CC=C(O[Si](C)(C)C)C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O3164.2Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #5COC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3133.2Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #6COC(=O)CC1CCC(O[Si](C)(C)C)=C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O3165.1Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #7COC(=O)CC1CC=C(O[Si](C)(C)C)C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O3157.6Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #8COC(=O)CC1CCC(O[Si](C)(C)C)=C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C3165.7Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #9COC(=O)CC1CC=C(O[Si](C)(C)C)C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C3156.6Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,4TMS,isomer #1COC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3172.4Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,4TMS,isomer #2COC(=O)CC1CCC(O[Si](C)(C)C)=C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3162.0Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,4TMS,isomer #3COC(=O)CC1CC=C(O[Si](C)(C)C)C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3150.4Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,4TMS,isomer #4COC(=O)CC1CCC(O[Si](C)(C)C)=C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3193.4Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,4TMS,isomer #5COC(=O)CC1CC=C(O[Si](C)(C)C)C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3188.5Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,4TMS,isomer #6COC(=O)CC1CCC(O[Si](C)(C)C)=C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3161.6Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,4TMS,isomer #7COC(=O)CC1CC=C(O[Si](C)(C)C)C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3151.8Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,4TMS,isomer #8COC(=O)CC1CCC(O[Si](C)(C)C)=C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3127.9Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,4TMS,isomer #9COC(=O)CC1CC=C(O[Si](C)(C)C)C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3122.2Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,5TMS,isomer #1COC(=O)CC1CCC(O[Si](C)(C)C)=C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3193.9Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,5TMS,isomer #1COC(=O)CC1CCC(O[Si](C)(C)C)=C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3082.7Standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,5TMS,isomer #2COC(=O)CC1CC=C(O[Si](C)(C)C)C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3173.1Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,5TMS,isomer #2COC(=O)CC1CC=C(O[Si](C)(C)C)C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3068.2Standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,1TBDMS,isomer #1COC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O3434.1Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,1TBDMS,isomer #2COC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3448.8Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,1TBDMS,isomer #3COC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3419.9Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,1TBDMS,isomer #4COC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3427.8Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,1TBDMS,isomer #5COC(=O)CC1CCC(O[Si](C)(C)C(C)(C)C)=C1C/C=C/CCOC1OC(CO)C(O)C(O)C1O3461.6Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,1TBDMS,isomer #6COC(=O)CC1CC=C(O[Si](C)(C)C(C)(C)C)C1C/C=C/CCOC1OC(CO)C(O)C(O)C1O3485.0Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,2TBDMS,isomer #1COC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3607.7Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,2TBDMS,isomer #10COC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3611.2Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,2TBDMS,isomer #11COC(=O)CC1CCC(O[Si](C)(C)C(C)(C)C)=C1C/C=C/CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3613.2Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,2TBDMS,isomer #12COC(=O)CC1CC=C(O[Si](C)(C)C(C)(C)C)C1C/C=C/CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3615.3Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,2TBDMS,isomer #13COC(=O)CC1CCC(O[Si](C)(C)C(C)(C)C)=C1C/C=C/CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3613.4Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,2TBDMS,isomer #14COC(=O)CC1CC=C(O[Si](C)(C)C(C)(C)C)C1C/C=C/CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3622.2Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,2TBDMS,isomer #2COC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3588.7Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,2TBDMS,isomer #3COC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3603.8Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,2TBDMS,isomer #4COC(=O)CC1CCC(O[Si](C)(C)C(C)(C)C)=C1C/C=C/CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O3625.5Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,2TBDMS,isomer #5COC(=O)CC1CC=C(O[Si](C)(C)C(C)(C)C)C1C/C=C/CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O3628.6Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,2TBDMS,isomer #6COC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3597.5Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,2TBDMS,isomer #7COC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3602.0Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,2TBDMS,isomer #8COC(=O)CC1CCC(O[Si](C)(C)C(C)(C)C)=C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3637.6Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,2TBDMS,isomer #9COC(=O)CC1CC=C(O[Si](C)(C)C(C)(C)C)C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3639.4Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #1COC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(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)C1O3804.9Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #10COC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(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)C3794.5Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #11COC(=O)CC1CCC(O[Si](C)(C)C(C)(C)C)=C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3822.1Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #12COC(=O)CC1CC=C(O[Si](C)(C)C(C)(C)C)C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3803.2Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #13COC(=O)CC1CCC(O[Si](C)(C)C(C)(C)C)=C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3812.9Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #14COC(=O)CC1CC=C(O[Si](C)(C)C(C)(C)C)C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3797.3Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #15COC(=O)CC1CCC(O[Si](C)(C)C(C)(C)C)=C1C/C=C/CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3826.9Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #16COC(=O)CC1CC=C(O[Si](C)(C)C(C)(C)C)C1C/C=C/CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3811.7Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #2COC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(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)C3819.8Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #3COC(=O)CC1CCC(O[Si](C)(C)C(C)(C)C)=C1C/C=C/CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3833.1Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #4COC(=O)CC1CC=C(O[Si](C)(C)C(C)(C)C)C1C/C=C/CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3810.1Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #5COC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(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)C3811.7Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #6COC(=O)CC1CCC(O[Si](C)(C)C(C)(C)C)=C1C/C=C/CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3821.2Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #7COC(=O)CC1CC=C(O[Si](C)(C)C(C)(C)C)C1C/C=C/CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3798.6Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #8COC(=O)CC1CCC(O[Si](C)(C)C(C)(C)C)=C1C/C=C/CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3820.3Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #9COC(=O)CC1CC=C(O[Si](C)(C)C(C)(C)C)C1C/C=C/CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3801.7Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,4TBDMS,isomer #1COC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(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)C4027.9Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,4TBDMS,isomer #2COC(=O)CC1CCC(O[Si](C)(C)C(C)(C)C)=C1C/C=C/CCOC1OC(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)C1O4028.5Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,4TBDMS,isomer #3COC(=O)CC1CC=C(O[Si](C)(C)C(C)(C)C)C1C/C=C/CCOC1OC(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)C1O3988.2Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,4TBDMS,isomer #4COC(=O)CC1CCC(O[Si](C)(C)C(C)(C)C)=C1C/C=C/CCOC1OC(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)C4048.3Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,4TBDMS,isomer #5COC(=O)CC1CC=C(O[Si](C)(C)C(C)(C)C)C1C/C=C/CCOC1OC(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)C4011.0Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,4TBDMS,isomer #6COC(=O)CC1CCC(O[Si](C)(C)C(C)(C)C)=C1C/C=C/CCOC1OC(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)C4034.7Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,4TBDMS,isomer #7COC(=O)CC1CC=C(O[Si](C)(C)C(C)(C)C)C1C/C=C/CCOC1OC(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)C3991.8Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,4TBDMS,isomer #8COC(=O)CC1CCC(O[Si](C)(C)C(C)(C)C)=C1C/C=C/CCOC1OC(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)C4001.2Semi standard non polar33892256
Methyl 7-epi-12-hydroxyjasmonate glucoside,4TBDMS,isomer #9COC(=O)CC1CC=C(O[Si](C)(C)C(C)(C)C)C1C/C=C/CCOC1OC(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)C3967.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 7-epi-12-hydroxyjasmonate glucoside GC-MS (Non-derivatized) - 70eV, Positivesplash10-05g0-8439000000-237ab573dd32d18965192017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 7-epi-12-hydroxyjasmonate glucoside GC-MS (4 TMS) - 70eV, Positivesplash10-004i-2241009000-750115909c8ed4e873962017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 7-epi-12-hydroxyjasmonate glucoside GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 7-epi-12-hydroxyjasmonate glucoside 10V, Positive-QTOFsplash10-0uki-0129200000-8dd64b6a9ef575f836ac2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 7-epi-12-hydroxyjasmonate glucoside 20V, Positive-QTOFsplash10-03km-2954000000-7f57c181a91f4cdb979c2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 7-epi-12-hydroxyjasmonate glucoside 40V, Positive-QTOFsplash10-01q9-8922000000-5b6cbad3c3b89cc61d472016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 7-epi-12-hydroxyjasmonate glucoside 10V, Negative-QTOFsplash10-0udi-3466900000-94945ffa7893af3d86722016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 7-epi-12-hydroxyjasmonate glucoside 20V, Negative-QTOFsplash10-03n9-4933100000-7d1bf2420f9721fdf4e22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 7-epi-12-hydroxyjasmonate glucoside 40V, Negative-QTOFsplash10-052o-9320000000-83c4c873918fad7c957f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 7-epi-12-hydroxyjasmonate glucoside 10V, Positive-QTOFsplash10-0w2i-0209100000-f35ca436b1603833393a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 7-epi-12-hydroxyjasmonate glucoside 20V, Positive-QTOFsplash10-02tm-2559100000-120e8056457780efb2162021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 7-epi-12-hydroxyjasmonate glucoside 40V, Positive-QTOFsplash10-0aou-9140000000-1cfd6cd5dfc664e9668a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 7-epi-12-hydroxyjasmonate glucoside 10V, Negative-QTOFsplash10-0udi-0202900000-45808a677a7ea926d3d82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 7-epi-12-hydroxyjasmonate glucoside 20V, Negative-QTOFsplash10-0006-5119100000-c93f7fa74b35d7b6a09b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 7-epi-12-hydroxyjasmonate glucoside 40V, Negative-QTOFsplash10-0005-5339000000-5125c19b59c3f8cf3b482021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008436
KNApSAcK IDNot Available
Chemspider ID74886380
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751189
PDB IDNot Available
ChEBI ID168854
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.