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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:28:27 UTC

Update Date

2022-03-07 02:54:53 UTC

HMDB ID

HMDB0036340

Secondary Accession Numbers

HMDB36340

Metabolite Identification

Common Name

Ethyl 7-epi-12-hydroxyjasmonate glucoside

Description

Ethyl 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 Ethyl 7-epi-12-hydroxyjasmonate glucoside.

Structure

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


  Mrv0541 05061309042D          

 29 30  0  0  0  0            999 V2000
    1.4208    6.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353    5.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4768    8.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3053    7.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8637    8.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9184    7.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0794    5.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8864    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0353    9.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787    6.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7322   12.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932    5.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7469    6.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2989    5.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9476   11.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    5.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3345   12.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5498   12.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3783   11.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9914   10.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9037   12.9358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1194    5.6983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    5.0646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5060   13.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367   12.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937   11.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498    6.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8199   10.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7760   11.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 11  1  0  0  0  0
 22 14  2  0  0  0  0
 23 16  2  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27  2  1  0  0  0  0
 27 16  1  0  0  0  0
 28  9  1  0  0  0  0
 28 20  1  0  0  0  0
 29 15  1  0  0  0  0
 29 20  1  0  0  0  0
M  END

HMDB0036340
     RDKit          3D
Ethyl 7-epi-12-hydroxyjasmonate glucoside
 61 62  0  0  0  0  0  0  0  0999 V2000
    8.9289    2.0973    1.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1900    0.7993    1.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8648    0.8648    1.3116 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4644    1.2393    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3956    1.5446   -0.7753 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.2997   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7457    0.0322   -1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9412   -1.2078   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9199   -2.2255   -0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748   -1.5362   -2.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765   -2.0278   -3.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3687   -0.0841   -1.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3468    0.2582   -0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9610    0.1514   -1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1091   -0.6837   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3047   -0.8318   -1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3023   -0.4988    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5670   -0.6719   -0.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5705   -0.3875    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2172    0.7512   -0.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5621    0.5975   -0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1209    1.9990   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4804    2.5478   -1.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3057    0.0750    0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4685    1.1327    1.7645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6017   -1.1021    1.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4792   -2.1496    1.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4760   -1.5487    0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0006   -2.0973   -0.5244 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9961    2.4686    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9878    1.8768    2.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5464    2.8567    2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7618    0.0589    1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1879    0.4091    2.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9072    2.1584   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3921    1.4009    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4700   -0.0278   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383   -1.0511    0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9661   -1.6365   -0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3788   -3.1712   -1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091   -2.3471   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    0.5162   -2.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326   -0.3609    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518    1.3169   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583    0.7705   -1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4373   -1.2879    0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4759   -0.2215   -1.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4656   -1.8893   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1622    0.5521    0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499   -1.1536    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0798   -0.0983    1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8108   -0.0040   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2130    1.9735   -0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8236    2.6229    0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5317    2.6400   -1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3027   -0.2729    0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2344    1.6753    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1700   -0.7769    2.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0974   -2.9674    1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8710   -2.3420    1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3982   -2.0255   -1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  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
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 12  7  1  0
 28 19  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 19 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
M  END


  Mrv0541 05061309042D          

 29 30  0  0  0  0            999 V2000
    1.4208    6.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353    5.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4768    8.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3053    7.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8637    8.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9184    7.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0794    5.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8864    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0353    9.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787    6.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7322   12.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932    5.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7469    6.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2989    5.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9476   11.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    5.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3345   12.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5498   12.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3783   11.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9914   10.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9037   12.9358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1194    5.6983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    5.0646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5060   13.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367   12.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937   11.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498    6.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8199   10.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7760   11.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 11  1  0  0  0  0
 22 14  2  0  0  0  0
 23 16  2  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27  2  1  0  0  0  0
 27 16  1  0  0  0  0
 28  9  1  0  0  0  0
 28 20  1  0  0  0  0
 29 15  1  0  0  0  0
 29 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036340

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O9/c1-2-27-16(23)10-12-7-8-14(22)13(12)6-4-3-5-9-28-20-19(26)18(25)17(24)15(11-21)29-20/h3-4,12-13,15,17-21,24-26H,2,5-11H2,1H3/b4-3+

> <INCHI_KEY>
DALGUVBWVCFIPV-ONEGZZNKSA-N

> <FORMULA>
C20H32O9

> <MOLECULAR_WEIGHT>
416.4627

> <EXACT_MASS>
416.204632622

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
43.67025001956927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 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>
0.58

> <JCHEM_LOGP>
-0.290501374

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200250946678644

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21097275989279

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083411872574

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
102.41619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 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

$$$$

HMDB0036340
     RDKit          3D
Ethyl 7-epi-12-hydroxyjasmonate glucoside
 61 62  0  0  0  0  0  0  0  0999 V2000
    8.9289    2.0973    1.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1900    0.7993    1.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8648    0.8648    1.3116 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4644    1.2393    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3956    1.5446   -0.7753 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.2997   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7457    0.0322   -1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9412   -1.2078   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9199   -2.2255   -0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748   -1.5362   -2.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765   -2.0278   -3.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3687   -0.0841   -1.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3468    0.2582   -0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9610    0.1514   -1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1091   -0.6837   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3047   -0.8318   -1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3023   -0.4988    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5670   -0.6719   -0.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5705   -0.3875    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2172    0.7512   -0.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5621    0.5975   -0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1209    1.9990   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4804    2.5478   -1.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3057    0.0750    0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4685    1.1327    1.7645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6017   -1.1021    1.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4792   -2.1496    1.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4760   -1.5487    0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0006   -2.0973   -0.5244 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9961    2.4686    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9878    1.8768    2.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5464    2.8567    2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7618    0.0589    1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1879    0.4091    2.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9072    2.1584   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3921    1.4009    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4700   -0.0278   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383   -1.0511    0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9661   -1.6365   -0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3788   -3.1712   -1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091   -2.3471   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    0.5162   -2.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326   -0.3609    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518    1.3169   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583    0.7705   -1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4373   -1.2879    0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4759   -0.2215   -1.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4656   -1.8893   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1622    0.5521    0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499   -1.1536    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0798   -0.0983    1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8108   -0.0040   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2130    1.9735   -0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8236    2.6229    0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5317    2.6400   -1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3027   -0.2729    0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2344    1.6753    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1700   -0.7769    2.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0974   -2.9674    1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8710   -2.3420    1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3982   -2.0255   -1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  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
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 12  7  1  0
 28 19  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 19 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.652  11.764   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.986  10.994   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.223  15.663   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.903  14.157   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.079  16.694   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.048  13.127   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.482   9.462   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.988   9.142   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.399  18.200   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.987  11.764   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.433  22.641   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.321  10.994   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.728  11.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.758  10.476   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.969  22.165   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.653  10.994   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.824  23.195   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.360  22.719   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.039  21.213   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.184  20.182   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      14.754  24.147   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      13.290  10.637   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.653   9.454   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      12.145  24.701   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.215  23.750   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.575  20.737   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.320  11.764   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      10.864  18.676   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      12.649  20.658   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   27                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    9                                                       
CONECT    6    4   13                                                       
CONECT    7    8   12                                                       
CONECT    8    7   14                                                       
CONECT    9    5   28                                                       
CONECT   10   12   16                                                       
CONECT   11   15   21                                                       
CONECT   12    7   10   13                                                  
CONECT   13    6   12   14                                                  
CONECT   14    8   13   22                                                  
CONECT   15   11   17   29                                                  
CONECT   16   10   23   27                                                  
CONECT   17   15   18   24                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   28   29                                                  
CONECT   21   11                                                            
CONECT   22   14                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   18                                                            
CONECT   26   19                                                            
CONECT   27    2   16                                                       
CONECT   28    9   20                                                       
CONECT   29   15   20                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

COMPND    HMDB0036340
HETATM    1  C1  UNL     1       8.929   2.097   1.692  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.190   0.799   1.753  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.865   0.865   1.312  1.00  0.00           O  
HETATM    4  C3  UNL     1       6.464   1.239   0.044  1.00  0.00           C  
HETATM    5  O2  UNL     1       7.396   1.545  -0.775  1.00  0.00           O  
HETATM    6  C4  UNL     1       5.031   1.300  -0.393  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.746   0.032  -1.159  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.941  -1.208  -0.356  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.920  -2.225  -0.869  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.275  -1.536  -2.025  1.00  0.00           C  
HETATM   11  O3  UNL     1       2.776  -2.028  -3.020  1.00  0.00           O  
HETATM   12  C9  UNL     1       3.369  -0.084  -1.704  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.347   0.258  -0.633  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.961   0.151  -1.147  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.109  -0.684  -0.597  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.305  -0.832  -1.077  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.302  -0.499   0.019  1.00  0.00           C  
HETATM   18  O4  UNL     1      -3.567  -0.672  -0.549  1.00  0.00           O  
HETATM   19  C15 UNL     1      -4.571  -0.387   0.374  1.00  0.00           C  
HETATM   20  O5  UNL     1      -5.217   0.751  -0.091  1.00  0.00           O  
HETATM   21  C16 UNL     1      -6.562   0.598  -0.320  1.00  0.00           C  
HETATM   22  C17 UNL     1      -7.121   1.999  -0.594  1.00  0.00           C  
HETATM   23  O6  UNL     1      -6.480   2.548  -1.721  1.00  0.00           O  
HETATM   24  C18 UNL     1      -7.306   0.075   0.892  1.00  0.00           C  
HETATM   25  O7  UNL     1      -7.468   1.133   1.765  1.00  0.00           O  
HETATM   26  C19 UNL     1      -6.602  -1.102   1.517  1.00  0.00           C  
HETATM   27  O8  UNL     1      -7.479  -2.150   1.795  1.00  0.00           O  
HETATM   28  C20 UNL     1      -5.476  -1.549   0.627  1.00  0.00           C  
HETATM   29  O9  UNL     1      -6.001  -2.097  -0.524  1.00  0.00           O  
HETATM   30  H1  UNL     1       8.996   2.469   0.648  1.00  0.00           H  
HETATM   31  H2  UNL     1       9.988   1.877   2.009  1.00  0.00           H  
HETATM   32  H3  UNL     1       8.546   2.857   2.391  1.00  0.00           H  
HETATM   33  H4  UNL     1       8.762   0.059   1.150  1.00  0.00           H  
HETATM   34  H5  UNL     1       8.188   0.409   2.792  1.00  0.00           H  
HETATM   35  H6  UNL     1       4.907   2.158  -1.075  1.00  0.00           H  
HETATM   36  H7  UNL     1       4.392   1.401   0.505  1.00  0.00           H  
HETATM   37  H8  UNL     1       5.470  -0.028  -2.024  1.00  0.00           H  
HETATM   38  H9  UNL     1       4.838  -1.051   0.734  1.00  0.00           H  
HETATM   39  H10 UNL     1       5.966  -1.636  -0.528  1.00  0.00           H  
HETATM   40  H11 UNL     1       4.379  -3.171  -1.160  1.00  0.00           H  
HETATM   41  H12 UNL     1       3.109  -2.347  -0.092  1.00  0.00           H  
HETATM   42  H13 UNL     1       3.203   0.516  -2.625  1.00  0.00           H  
HETATM   43  H14 UNL     1       2.533  -0.361   0.247  1.00  0.00           H  
HETATM   44  H15 UNL     1       2.552   1.317  -0.336  1.00  0.00           H  
HETATM   45  H16 UNL     1       0.658   0.770  -1.984  1.00  0.00           H  
HETATM   46  H17 UNL     1       0.437  -1.288   0.234  1.00  0.00           H  
HETATM   47  H18 UNL     1      -1.476  -0.222  -1.977  1.00  0.00           H  
HETATM   48  H19 UNL     1      -1.466  -1.889  -1.351  1.00  0.00           H  
HETATM   49  H20 UNL     1      -2.162   0.552   0.348  1.00  0.00           H  
HETATM   50  H21 UNL     1      -2.150  -1.154   0.895  1.00  0.00           H  
HETATM   51  H22 UNL     1      -4.080  -0.098   1.323  1.00  0.00           H  
HETATM   52  H23 UNL     1      -6.811  -0.004  -1.207  1.00  0.00           H  
HETATM   53  H24 UNL     1      -8.213   1.974  -0.703  1.00  0.00           H  
HETATM   54  H25 UNL     1      -6.824   2.623   0.276  1.00  0.00           H  
HETATM   55  H26 UNL     1      -5.532   2.640  -1.474  1.00  0.00           H  
HETATM   56  H27 UNL     1      -8.303  -0.273   0.550  1.00  0.00           H  
HETATM   57  H28 UNL     1      -8.234   1.675   1.443  1.00  0.00           H  
HETATM   58  H29 UNL     1      -6.170  -0.777   2.476  1.00  0.00           H  
HETATM   59  H30 UNL     1      -7.097  -2.967   1.392  1.00  0.00           H  
HETATM   60  H31 UNL     1      -4.871  -2.342   1.114  1.00  0.00           H  
HETATM   61  H32 UNL     1      -5.398  -2.026  -1.311  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   35   36
CONECT    7    8   12   37
CONECT    8    9   38   39
CONECT    9   10   40   41
CONECT   10   11   11   12
CONECT   12   13   42
CONECT   13   14   43   44
CONECT   14   15   15   45
CONECT   15   16   46
CONECT   16   17   47   48
CONECT   17   18   49   50
CONECT   18   19
CONECT   19   20   28   51
CONECT   20   21
CONECT   21   22   24   52
CONECT   22   23   53   54
CONECT   23   55
CONECT   24   25   26   56
CONECT   25   57
CONECT   26   27   28   58
CONECT   27   59
CONECT   28   29   60
CONECT   29   61
END

HMDB0036340
     RDKit          3D
Ethyl 7-epi-12-hydroxyjasmonate glucoside
 61 62  0  0  0  0  0  0  0  0999 V2000
    8.9289    2.0973    1.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1900    0.7993    1.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8648    0.8648    1.3116 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4644    1.2393    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3956    1.5446   -0.7753 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.2997   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7457    0.0322   -1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9412   -1.2078   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9199   -2.2255   -0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748   -1.5362   -2.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765   -2.0278   -3.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3687   -0.0841   -1.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3468    0.2582   -0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9610    0.1514   -1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1091   -0.6837   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3047   -0.8318   -1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3023   -0.4988    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5670   -0.6719   -0.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5705   -0.3875    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2172    0.7512   -0.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5621    0.5975   -0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1209    1.9990   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4804    2.5478   -1.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3057    0.0750    0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4685    1.1327    1.7645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6017   -1.1021    1.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4792   -2.1496    1.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4760   -1.5487    0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0006   -2.0973   -0.5244 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9961    2.4686    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9878    1.8768    2.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5464    2.8567    2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7618    0.0589    1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1879    0.4091    2.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9072    2.1584   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3921    1.4009    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4700   -0.0278   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383   -1.0511    0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9661   -1.6365   -0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3788   -3.1712   -1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091   -2.3471   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    0.5162   -2.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326   -0.3609    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518    1.3169   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583    0.7705   -1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4373   -1.2879    0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4759   -0.2215   -1.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4656   -1.8893   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1622    0.5521    0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499   -1.1536    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0798   -0.0983    1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8108   -0.0040   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2130    1.9735   -0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8236    2.6229    0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5317    2.6400   -1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3027   -0.2729    0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2344    1.6753    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1700   -0.7769    2.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0974   -2.9674    1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8710   -2.3420    1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3982   -2.0255   -1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  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
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 12  7  1  0
 28 19  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 19 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Ethyl 7-epi-12-hydroxyjasmonic acid glucoside	Generator
Ethyl 2-{3-oxo-2-[(2E)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-2-en-1-yl]cyclopentyl}acetic acid	Generator

Chemical Formula

C₂₀H₃₂O₉

Average Molecular Weight

416.4627

Monoisotopic Molecular Weight

416.204632622

IUPAC Name

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

Traditional Name

ethyl 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 Number

Not Available

SMILES

CCOC(=O)CC1CCC(=O)C1C\C=C\CCOC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C20H32O9/c1-2-27-16(23)10-12-7-8-14(22)13(12)6-4-3-5-9-28-20-19(26)18(25)17(24)15(11-21)29-20/h3-4,12-13,15,17-21,24-26H,2,5-11H2,1H3/b4-3+

InChI Key

DALGUVBWVCFIPV-ONEGZZNKSA-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty 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
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 Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.14 g/L	ALOGPS
logP	0.58	ALOGPS
logP	-0.29	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	102.42 m³·mol⁻¹	ChemAxon
Polarizability	43.67 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	197.953	31661259
DarkChem	[M-H]-	193.129	31661259
DeepCCS	[M+H]+	195.443	30932474
DeepCCS	[M-H]-	192.938	30932474
DeepCCS	[M-2H]-	227.377	30932474
DeepCCS	[M+Na]+	202.604	30932474
AllCCS	[M+H]+	200.1	32859911
AllCCS	[M+H-H2O]+	197.9	32859911
AllCCS	[M+NH4]+	202.2	32859911
AllCCS	[M+Na]+	202.8	32859911
AllCCS	[M-H]-	195.9	32859911
AllCCS	[M+Na-2H]-	197.0	32859911
AllCCS	[M+HCOO]-	198.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl 7-epi-12-hydroxyjasmonate glucoside	CCOC(=O)CC1CCC(=O)C1C\C=C\CCOC1OC(CO)C(O)C(O)C1O	3576.1	Standard polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside	CCOC(=O)CC1CCC(=O)C1C\C=C\CCOC1OC(CO)C(O)C(O)C1O	3115.4	Standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside	CCOC(=O)CC1CCC(=O)C1C\C=C\CCOC1OC(CO)C(O)C(O)C1O	3167.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ethyl 7-epi-12-hydroxyjasmonate glucoside,1TMS,isomer #1	CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3352.9	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,1TMS,isomer #2	CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3332.4	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,1TMS,isomer #3	CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3303.0	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,1TMS,isomer #4	CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3316.2	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,1TMS,isomer #5	CCOC(=O)CC1CCC(O[Si](C)(C)C)=C1C/C=C/CCOC1OC(CO)C(O)C(O)C1O	3306.0	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,1TMS,isomer #6	CCOC(=O)CC1CC=C(O[Si](C)(C)C)C1C/C=C/CCOC1OC(CO)C(O)C(O)C1O	3378.6	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TMS,isomer #1	CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3297.5	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TMS,isomer #10	CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3271.3	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TMS,isomer #11	CCOC(=O)CC1CCC(O[Si](C)(C)C)=C1C/C=C/CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3286.7	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TMS,isomer #12	CCOC(=O)CC1CC=C(O[Si](C)(C)C)C1C/C=C/CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3302.9	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TMS,isomer #13	CCOC(=O)CC1CCC(O[Si](C)(C)C)=C1C/C=C/CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3276.9	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TMS,isomer #14	CCOC(=O)CC1CC=C(O[Si](C)(C)C)C1C/C=C/CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3302.9	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TMS,isomer #2	CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3285.4	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TMS,isomer #3	CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3293.9	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TMS,isomer #4	CCOC(=O)CC1CCC(O[Si](C)(C)C)=C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3285.3	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TMS,isomer #5	CCOC(=O)CC1CC=C(O[Si](C)(C)C)C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3314.6	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TMS,isomer #6	CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3267.4	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TMS,isomer #7	CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3274.0	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TMS,isomer #8	CCOC(=O)CC1CCC(O[Si](C)(C)C)=C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3304.3	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TMS,isomer #9	CCOC(=O)CC1CC=C(O[Si](C)(C)C)C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3322.4	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #1	CCOC(=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	3240.9	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #10	CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3225.7	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #11	CCOC(=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	3265.2	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #12	CCOC(=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	3264.0	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #13	CCOC(=O)CC1CCC(O[Si](C)(C)C)=C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3260.7	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #14	CCOC(=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)C	3269.1	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #15	CCOC(=O)CC1CCC(O[Si](C)(C)C)=C1C/C=C/CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3268.3	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #16	CCOC(=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)C	3268.8	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #2	CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3286.5	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #3	CCOC(=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	3277.5	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #4	CCOC(=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	3273.4	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #5	CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3246.5	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #6	CCOC(=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	3269.1	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #7	CCOC(=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	3268.7	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #8	CCOC(=O)CC1CCC(O[Si](C)(C)C)=C1C/C=C/CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3269.1	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TMS,isomer #9	CCOC(=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)C	3267.8	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,4TMS,isomer #1	CCOC(=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)C	3279.2	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,4TMS,isomer #2	CCOC(=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	3256.3	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,4TMS,isomer #3	CCOC(=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	3243.5	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,4TMS,isomer #4	CCOC(=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)C	3298.8	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,4TMS,isomer #5	CCOC(=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)C	3297.1	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,4TMS,isomer #6	CCOC(=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)C	3257.1	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,4TMS,isomer #7	CCOC(=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)C	3247.0	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,4TMS,isomer #8	CCOC(=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)C	3226.0	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,4TMS,isomer #9	CCOC(=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)C	3220.7	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,5TMS,isomer #1	CCOC(=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)C	3288.1	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,5TMS,isomer #1	CCOC(=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)C	3124.8	Standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,5TMS,isomer #2	CCOC(=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)C	3269.4	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,5TMS,isomer #2	CCOC(=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)C	3111.6	Standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,1TBDMS,isomer #1	CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3569.8	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,1TBDMS,isomer #2	CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3576.6	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,1TBDMS,isomer #3	CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3542.9	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,1TBDMS,isomer #4	CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3561.8	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,1TBDMS,isomer #5	CCOC(=O)CC1CCC(O[Si](C)(C)C(C)(C)C)=C1C/C=C/CCOC1OC(CO)C(O)C(O)C1O	3586.8	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,1TBDMS,isomer #6	CCOC(=O)CC1CC=C(O[Si](C)(C)C(C)(C)C)C1C/C=C/CCOC1OC(CO)C(O)C(O)C1O	3612.4	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TBDMS,isomer #1	CCOC(=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	3729.8	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TBDMS,isomer #10	CCOC(=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)C	3737.6	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TBDMS,isomer #11	CCOC(=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	3726.7	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TBDMS,isomer #12	CCOC(=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	3735.9	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TBDMS,isomer #13	CCOC(=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)C	3732.8	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TBDMS,isomer #14	CCOC(=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)C	3744.7	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TBDMS,isomer #2	CCOC(=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	3710.4	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TBDMS,isomer #3	CCOC(=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)C	3731.2	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TBDMS,isomer #4	CCOC(=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	3745.0	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TBDMS,isomer #5	CCOC(=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	3751.7	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TBDMS,isomer #6	CCOC(=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	3718.7	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TBDMS,isomer #7	CCOC(=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)C	3730.1	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TBDMS,isomer #8	CCOC(=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	3752.6	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,2TBDMS,isomer #9	CCOC(=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	3761.3	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #1	CCOC(=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	3919.8	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #10	CCOC(=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)C	3911.2	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #11	CCOC(=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	3924.1	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #12	CCOC(=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	3909.5	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #13	CCOC(=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)C	3919.8	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #14	CCOC(=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)C	3910.3	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #15	CCOC(=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)C	3933.3	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #16	CCOC(=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)C	3922.9	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #2	CCOC(=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)C	3940.3	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #3	CCOC(=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	3937.1	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #4	CCOC(=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	3929.0	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #5	CCOC(=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)C	3928.7	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #6	CCOC(=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	3926.8	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #7	CCOC(=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	3914.6	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #8	CCOC(=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)C	3928.0	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,3TBDMS,isomer #9	CCOC(=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)C	3920.8	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,4TBDMS,isomer #1	CCOC(=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)C	4135.6	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,4TBDMS,isomer #2	CCOC(=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)C1O	4129.5	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,4TBDMS,isomer #3	CCOC(=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)C1O	4086.6	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,4TBDMS,isomer #4	CCOC(=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)C	4160.5	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,4TBDMS,isomer #5	CCOC(=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)C	4125.2	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,4TBDMS,isomer #6	CCOC(=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)C	4137.9	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,4TBDMS,isomer #7	CCOC(=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)C	4091.4	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,4TBDMS,isomer #8	CCOC(=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)C	4105.8	Semi standard non polar	33892256
Ethyl 7-epi-12-hydroxyjasmonate glucoside,4TBDMS,isomer #9	CCOC(=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)C	4064.4	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 - Ethyl 7-epi-12-hydroxyjasmonate glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-05g1-7329000000-145c174f02833d43c319	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl 7-epi-12-hydroxyjasmonate glucoside GC-MS (3 TMS) - 70eV, Positive	splash10-014i-4295057000-0cdb1946634a77dfbfb8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl 7-epi-12-hydroxyjasmonate 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 - Ethyl 7-epi-12-hydroxyjasmonate glucoside 10V, Positive-QTOF	splash10-014j-0129300000-996eb878e66c13c155f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 7-epi-12-hydroxyjasmonate glucoside 20V, Positive-QTOF	splash10-06rb-5975000000-5ef470e5915151216c8c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 7-epi-12-hydroxyjasmonate glucoside 40V, Positive-QTOF	splash10-01qa-9813000000-bb0e4a70d6111e054b87	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 7-epi-12-hydroxyjasmonate glucoside 10V, Negative-QTOF	splash10-014i-5578900000-4dc3622060f41723d039	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 7-epi-12-hydroxyjasmonate glucoside 20V, Negative-QTOF	splash10-0401-6924000000-fce8220e95f09c6c8f97	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 7-epi-12-hydroxyjasmonate glucoside 40V, Negative-QTOF	splash10-0k97-9230000000-26ae5eecb25d3ccb33d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 7-epi-12-hydroxyjasmonate glucoside 10V, Negative-QTOF	splash10-014i-0101900000-5959bb13cedd2e7cb193	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 7-epi-12-hydroxyjasmonate glucoside 20V, Negative-QTOF	splash10-05ox-4109000000-319b1a7e00246d4965bf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 7-epi-12-hydroxyjasmonate glucoside 40V, Negative-QTOF	splash10-0036-5946000000-5ce0ad0c483a2f3ded08	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 7-epi-12-hydroxyjasmonate glucoside 10V, Positive-QTOF	splash10-0002-0109100000-72304a5f3bb522514fb4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 7-epi-12-hydroxyjasmonate glucoside 20V, Positive-QTOF	splash10-0fxw-3339000000-9da84f542048204c9f4c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 7-epi-12-hydroxyjasmonate glucoside 40V, Positive-QTOF	splash10-0a4l-9023000000-e41798378b9a757fb3f6	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB015211

KNApSAcK ID

Not Available

Chemspider ID

74886455

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751966

PDB ID

Not Available

ChEBI ID

168758

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 Ethyl 7-epi-12-hydroxyjasmonate glucoside (HMDB0036340)

MOL for HMDB0036340 (Ethyl 7-epi-12-hydroxyjasmonate glucoside)

3D MOL for HMDB0036340 (Ethyl 7-epi-12-hydroxyjasmonate glucoside)

3D SDF for HMDB0036340 (Ethyl 7-epi-12-hydroxyjasmonate glucoside)

3D-SDF for HMDB0036340 (Ethyl 7-epi-12-hydroxyjasmonate glucoside)

PDB for HMDB0036340 (Ethyl 7-epi-12-hydroxyjasmonate glucoside)

3D PDB for HMDB0036340 (Ethyl 7-epi-12-hydroxyjasmonate glucoside)

SMILES for HMDB0036340 (Ethyl 7-epi-12-hydroxyjasmonate glucoside)

INCHI for HMDB0036340 (Ethyl 7-epi-12-hydroxyjasmonate glucoside)

Structure for HMDB0036340 (Ethyl 7-epi-12-hydroxyjasmonate glucoside)

3D Structure for HMDB0036340 (Ethyl 7-epi-12-hydroxyjasmonate glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra