Hmdb loader

Showing metabocard for beta-D-Glucopyranosyl-11-hydroxyjasmonic acid (HMDB0039964)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:30:55 UTC
Update Date2022-03-07 02:56:24 UTC
HMDB IDHMDB0039964
Secondary Accession Numbers
  • HMDB39964
Metabolite Identification
Common Namebeta-D-Glucopyranosyl-11-hydroxyjasmonic acid
Descriptionbeta-D-Glucopyranosyl-11-hydroxyjasmonic acid 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 beta-D-Glucopyranosyl-11-hydroxyjasmonic acid.
Structure
Data?1563863469
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039964 (beta-D-Glucopyranosyl-11-hydroxyjasmonic acid)


  Mrv0541 05061311322D          

 27 28  0  0  0  0            999 V2000
   -1.1455    8.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8024    6.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1893    7.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6309    5.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337    4.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886    5.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762    4.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1354   11.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608    7.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087    4.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537    5.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5223   10.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967    4.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2623   10.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8754   10.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039    9.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807    9.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639   12.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    6.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816    3.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323    4.9056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339   11.7186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600   10.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170    9.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2523    8.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6938    9.8497    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
  6  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  8  1  0  0  0  0
 20 12  2  0  0  0  0
 21 14  2  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26  9  1  0  0  0  0
 26 18  1  0  0  0  0
 27 13  1  0  0  0  0
 27 18  1  0  0  0  0
M  END
Download

3D MOL for HMDB0039964 (beta-D-Glucopyranosyl-11-hydroxyjasmonic acid)

HMDB0039964
     RDKit          3D
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid
 55 56  0  0  0  0  0  0  0  0999 V2000
    0.3863   -0.7167    1.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281   -0.8897    0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2706   -0.4536   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5239   -0.9079   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189   -0.4812   -1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7229    0.1990   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3170    1.4302    0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2125    1.8292    0.6027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5901    2.0920    0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3456    1.9715   -0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8360    0.7065   -1.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9087   -0.3193   -1.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5310   -0.7382   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3372   -1.8481    0.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3882    0.1638    0.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429   -0.1215    0.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0233   -0.9632    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9201   -0.8067    1.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2193   -0.6371    0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    0.0273    1.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2214    0.2440    1.8079 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5801    0.1833   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    1.3820   -0.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969    0.5281   -1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    1.5511   -0.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155   -0.6919   -1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138   -0.3460   -2.1395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063    0.2372    2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873   -0.8019    2.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2924   -1.5277    2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611   -1.9748    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711    0.2457   -1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224   -1.6082    0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0867   -1.4095   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2147    0.1378   -1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274   -0.5610    0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4356    3.1672    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0749    1.5574    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0029    2.8670   -1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4259    2.0376   -0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3728    0.9725   -2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6338    0.0452   -2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4615   -1.2394   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1341   -0.2448    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -2.0450    0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7145   -1.6463    0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2976    0.9874    2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103   -0.5844    2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5470    0.6846    2.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988   -0.3766   -1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8986    1.6027   -0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7317    0.7761   -2.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    1.7817    0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255   -1.5572   -1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981    0.6377   -2.1495 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 11  6  1  0
 26 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 15 44  1  0
 17 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
M  END
Download

3D SDF for HMDB0039964 (beta-D-Glucopyranosyl-11-hydroxyjasmonic acid)


  Mrv0541 05061311322D          

 27 28  0  0  0  0            999 V2000
   -1.1455    8.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8024    6.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1893    7.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6309    5.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337    4.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886    5.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762    4.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1354   11.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608    7.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087    4.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537    5.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5223   10.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967    4.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2623   10.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8754   10.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039    9.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807    9.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639   12.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    6.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816    3.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323    4.9056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339   11.7186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600   10.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170    9.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2523    8.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6938    9.8497    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
  6  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  8  1  0  0  0  0
 20 12  2  0  0  0  0
 21 14  2  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26  9  1  0  0  0  0
 26 18  1  0  0  0  0
 27 13  1  0  0  0  0
 27 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039964

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(OC1OC(CO)C(O)C(O)C1O)\C=C\CC1C(CC(O)=O)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O9/c1-9(26-18-17(25)16(24)15(23)13(8-19)27-18)3-2-4-11-10(7-14(21)22)5-6-12(11)20/h2-3,9-11,13,15-19,23-25H,4-8H2,1H3,(H,21,22)/b3-2+

> <INCHI_KEY>
LAYQBSCEPAXXNJ-NSCUHMNNSA-N

> <FORMULA>
C18H28O9

> <MOLECULAR_WEIGHT>
388.4095

> <EXACT_MASS>
388.173332494

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
39.555301455060516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-0.6652895649999999

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.210123389492464

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.391040602667121

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083681947342

> <JCHEM_POLAR_SURFACE_AREA>
153.74999999999997

> <JCHEM_REFRACTIVITY>
92.5623

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.51e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0039964 (beta-D-Glucopyranosyl-11-hydroxyjasmonic acid)

HMDB0039964
     RDKit          3D
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid
 55 56  0  0  0  0  0  0  0  0999 V2000
    0.3863   -0.7167    1.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281   -0.8897    0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2706   -0.4536   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5239   -0.9079   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189   -0.4812   -1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7229    0.1990   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3170    1.4302    0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2125    1.8292    0.6027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5901    2.0920    0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3456    1.9715   -0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8360    0.7065   -1.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9087   -0.3193   -1.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5310   -0.7382   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3372   -1.8481    0.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3882    0.1638    0.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429   -0.1215    0.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0233   -0.9632    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9201   -0.8067    1.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2193   -0.6371    0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    0.0273    1.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2214    0.2440    1.8079 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5801    0.1833   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    1.3820   -0.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969    0.5281   -1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    1.5511   -0.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155   -0.6919   -1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138   -0.3460   -2.1395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063    0.2372    2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873   -0.8019    2.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2924   -1.5277    2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611   -1.9748    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711    0.2457   -1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224   -1.6082    0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0867   -1.4095   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2147    0.1378   -1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274   -0.5610    0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4356    3.1672    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0749    1.5574    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0029    2.8670   -1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4259    2.0376   -0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3728    0.9725   -2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6338    0.0452   -2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4615   -1.2394   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1341   -0.2448    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -2.0450    0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7145   -1.6463    0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2976    0.9874    2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103   -0.5844    2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5470    0.6846    2.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988   -0.3766   -1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8986    1.6027   -0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7317    0.7761   -2.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    1.7817    0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255   -1.5572   -1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981    0.6377   -2.1495 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 11  6  1  0
 26 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 15 44  1  0
 17 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
M  END
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PDB for HMDB0039964 (beta-D-Glucopyranosyl-11-hydroxyjasmonic acid)

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      -2.138  15.295   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.498  12.282   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.353  13.313   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.178  10.776   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.303   8.835   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.779  10.300   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.142   7.589   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.119  20.923   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.673  14.819   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.763   8.835   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.287  10.300   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.533  11.205   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.975  19.893   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.674   7.750   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.490  20.368   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.634  19.338   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.314  17.832   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.151  17.356   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.799  22.429   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.533  12.745   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.579   6.504   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.300   9.157   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.810  21.875   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -3.099  19.814   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.458  16.801   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.471  15.849   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.295  18.386   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    3    4                                                       
CONECT    3    2    9                                                       
CONECT    4    2   11                                                       
CONECT    5    6   10                                                       
CONECT    6    5   12                                                       
CONECT    7   10   14                                                       
CONECT    8   13   19                                                       
CONECT    9    1    3   26                                                  
CONECT   10    5    7   11                                                  
CONECT   11    4   10   12                                                  
CONECT   12    6   11   20                                                  
CONECT   13    8   15   27                                                  
CONECT   14    7   21   22                                                  
CONECT   15   13   16   23                                                  
CONECT   16   15   17   24                                                  
CONECT   17   16   18   25                                                  
CONECT   18   17   26   27                                                  
CONECT   19    8                                                            
CONECT   20   12                                                            
CONECT   21   14                                                            
CONECT   22   14                                                            
CONECT   23   15                                                            
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26    9   18                                                       
CONECT   27   13   18                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END
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3D PDB for HMDB0039964 (beta-D-Glucopyranosyl-11-hydroxyjasmonic acid)

COMPND    HMDB0039964
HETATM    1  C1  UNL     1       0.386  -0.717   1.968  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.828  -0.890   0.522  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.271  -0.454  -0.368  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.524  -0.908  -0.207  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.619  -0.481  -1.087  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.723   0.199  -0.342  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.317   1.430   0.369  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.213   1.829   0.603  1.00  0.00           O  
HETATM    9  C8  UNL     1      -4.590   2.092   0.745  1.00  0.00           C  
HETATM   10  C9  UNL     1      -5.346   1.972  -0.590  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.836   0.707  -1.226  1.00  0.00           C  
HETATM   12  C11 UNL     1      -5.909  -0.319  -1.396  1.00  0.00           C  
HETATM   13  C12 UNL     1      -6.531  -0.738  -0.142  1.00  0.00           C  
HETATM   14  O2  UNL     1      -6.337  -1.848   0.356  1.00  0.00           O  
HETATM   15  O3  UNL     1      -7.388   0.164   0.533  1.00  0.00           O  
HETATM   16  O4  UNL     1       1.943  -0.121   0.299  1.00  0.00           O  
HETATM   17  C13 UNL     1       3.023  -0.963   0.033  1.00  0.00           C  
HETATM   18  O5  UNL     1       3.920  -0.807   1.048  1.00  0.00           O  
HETATM   19  C14 UNL     1       5.219  -0.637   0.779  1.00  0.00           C  
HETATM   20  C15 UNL     1       5.866   0.027   1.993  1.00  0.00           C  
HETATM   21  O6  UNL     1       7.221   0.244   1.808  1.00  0.00           O  
HETATM   22  C16 UNL     1       5.580   0.183  -0.414  1.00  0.00           C  
HETATM   23  O7  UNL     1       6.201   1.382  -0.067  1.00  0.00           O  
HETATM   24  C17 UNL     1       4.397   0.528  -1.283  1.00  0.00           C  
HETATM   25  O8  UNL     1       3.694   1.551  -0.675  1.00  0.00           O  
HETATM   26  C18 UNL     1       3.515  -0.692  -1.341  1.00  0.00           C  
HETATM   27  O9  UNL     1       2.414  -0.346  -2.139  1.00  0.00           O  
HETATM   28  H1  UNL     1      -0.106   0.237   2.151  1.00  0.00           H  
HETATM   29  H2  UNL     1       1.287  -0.802   2.636  1.00  0.00           H  
HETATM   30  H3  UNL     1      -0.292  -1.528   2.279  1.00  0.00           H  
HETATM   31  H4  UNL     1       1.061  -1.975   0.415  1.00  0.00           H  
HETATM   32  H5  UNL     1      -0.071   0.246  -1.158  1.00  0.00           H  
HETATM   33  H6  UNL     1      -1.722  -1.608   0.603  1.00  0.00           H  
HETATM   34  H7  UNL     1      -3.087  -1.410  -1.537  1.00  0.00           H  
HETATM   35  H8  UNL     1      -2.215   0.138  -1.920  1.00  0.00           H  
HETATM   36  H9  UNL     1      -4.127  -0.561   0.386  1.00  0.00           H  
HETATM   37  H10 UNL     1      -4.436   3.167   0.992  1.00  0.00           H  
HETATM   38  H11 UNL     1      -5.075   1.557   1.559  1.00  0.00           H  
HETATM   39  H12 UNL     1      -5.003   2.867  -1.179  1.00  0.00           H  
HETATM   40  H13 UNL     1      -6.426   2.038  -0.479  1.00  0.00           H  
HETATM   41  H14 UNL     1      -4.373   0.973  -2.213  1.00  0.00           H  
HETATM   42  H15 UNL     1      -6.634   0.045  -2.155  1.00  0.00           H  
HETATM   43  H16 UNL     1      -5.461  -1.239  -1.872  1.00  0.00           H  
HETATM   44  H17 UNL     1      -8.134  -0.245   1.080  1.00  0.00           H  
HETATM   45  H18 UNL     1       2.692  -2.045   0.065  1.00  0.00           H  
HETATM   46  H19 UNL     1       5.715  -1.646   0.721  1.00  0.00           H  
HETATM   47  H20 UNL     1       5.298   0.987   2.144  1.00  0.00           H  
HETATM   48  H21 UNL     1       5.710  -0.584   2.907  1.00  0.00           H  
HETATM   49  H22 UNL     1       7.547   0.685   2.634  1.00  0.00           H  
HETATM   50  H23 UNL     1       6.299  -0.377  -1.046  1.00  0.00           H  
HETATM   51  H24 UNL     1       6.899   1.603  -0.737  1.00  0.00           H  
HETATM   52  H25 UNL     1       4.732   0.776  -2.306  1.00  0.00           H  
HETATM   53  H26 UNL     1       3.994   1.782   0.217  1.00  0.00           H  
HETATM   54  H27 UNL     1       4.025  -1.557  -1.816  1.00  0.00           H  
HETATM   55  H28 UNL     1       2.298   0.638  -2.150  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   16   31
CONECT    3    4    4   32
CONECT    4    5   33
CONECT    5    6   34   35
CONECT    6    7   11   36
CONECT    7    8    8    9
CONECT    9   10   37   38
CONECT   10   11   39   40
CONECT   11   12   41
CONECT   12   13   42   43
CONECT   13   14   14   15
CONECT   15   44
CONECT   16   17
CONECT   17   18   26   45
CONECT   18   19
CONECT   19   20   22   46
CONECT   20   21   47   48
CONECT   21   49
CONECT   22   23   24   50
CONECT   23   51
CONECT   24   25   26   52
CONECT   25   53
CONECT   26   27   54
CONECT   27   55
END
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SMILES for HMDB0039964 (beta-D-Glucopyranosyl-11-hydroxyjasmonic acid)

CC(OC1OC(CO)C(O)C(O)C1O)\C=C\CC1C(CC(O)=O)CCC1=O
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INCHI for HMDB0039964 (beta-D-Glucopyranosyl-11-hydroxyjasmonic acid)

InChI=1S/C18H28O9/c1-9(26-18-17(25)16(24)15(23)13(8-19)27-18)3-2-4-11-10(7-14(21)22)5-6-12(11)20/h2-3,9-11,13,15-19,23-25H,4-8H2,1H3,(H,21,22)/b3-2+
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
b-D-Glucopyranosyl-11-hydroxyjasmonateGenerator
b-D-Glucopyranosyl-11-hydroxyjasmonic acidGenerator
beta-D-Glucopyranosyl-11-hydroxyjasmonateGenerator
Β-D-glucopyranosyl-11-hydroxyjasmonateGenerator
Β-D-glucopyranosyl-11-hydroxyjasmonic acidGenerator
2-{3-oxo-2-[(2E)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-2-en-1-yl]cyclopentyl}acetateGenerator
11-Hydroxyjasmonate glucosideGenerator
Chemical FormulaC18H28O9
Average Molecular Weight388.4095
Monoisotopic Molecular Weight388.173332494
IUPAC Name2-{3-oxo-2-[(2E)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-2-en-1-yl]cyclopentyl}acetic acid
Traditional Name{3-oxo-2-[(2E)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-2-en-1-yl]cyclopentyl}acetic acid
CAS Registry NumberNot Available
SMILES
CC(OC1OC(CO)C(O)C(O)C1O)\C=C\CC1C(CC(O)=O)CCC1=O
InChI Identifier
InChI=1S/C18H28O9/c1-9(26-18-17(25)16(24)15(23)13(8-19)27-18)3-2-4-11-10(7-14(21)22)5-6-12(11)20/h2-3,9-11,13,15-19,23-25H,4-8H2,1H3,(H,21,22)/b3-2+
InChI KeyLAYQBSCEPAXXNJ-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
  • Ketone
  • Cyclic ketone
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid
  • 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 Solubility4.51 g/LALOGPS
logP-0.69ALOGPS
logP-0.67ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)4.39ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area153.75 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity92.56 m³·mol⁻¹ChemAxon
Polarizability39.56 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]+191.00131661259
DarkChem[M-H]-186.59631661259
DeepCCS[M+H]+187.94830932474
DeepCCS[M-H]-185.5930932474
DeepCCS[M-2H]-219.67930932474
DeepCCS[M+Na]+195.30230932474
AllCCS[M+H]+193.832859911
AllCCS[M+H-H2O]+191.332859911
AllCCS[M+NH4]+196.132859911
AllCCS[M+Na]+196.832859911
AllCCS[M-H]-190.332859911
AllCCS[M+Na-2H]-190.832859911
AllCCS[M+HCOO]-191.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.2.95 minutes32390414
Predicted by Siyang on May 30, 202210.5171 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.33 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid211.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1653.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid197.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid88.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid170.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid80.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid302.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid337.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)344.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid714.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid291.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid993.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid236.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid230.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate403.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA282.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water144.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
beta-D-Glucopyranosyl-11-hydroxyjasmonic acidCC(OC1OC(CO)C(O)C(O)C1O)\C=C\CC1C(CC(O)=O)CCC1=O4321.8Standard polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acidCC(OC1OC(CO)C(O)C(O)C1O)\C=C\CC1C(CC(O)=O)CCC1=O3105.9Standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acidCC(OC1OC(CO)C(O)C(O)C1O)\C=C\CC1C(CC(O)=O)CCC1=O3080.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,1TMS,isomer #1CC(/C=C/CC1C(=O)CCC1CC(=O)O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O3271.7Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,1TMS,isomer #2CC(/C=C/CC1C(=O)CCC1CC(=O)O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O3250.7Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,1TMS,isomer #3CC(/C=C/CC1C(=O)CCC1CC(=O)O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O3223.0Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,1TMS,isomer #4CC(/C=C/CC1C(=O)CCC1CC(=O)O)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C3247.3Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,1TMS,isomer #5CC(/C=C/CC1C(=O)CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1O3239.5Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,1TMS,isomer #6CC(/C=C/CC1=C(O[Si](C)(C)C)CCC1CC(=O)O)OC1OC(CO)C(O)C(O)C1O3219.6Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,1TMS,isomer #7CC(/C=C/CC1C(O[Si](C)(C)C)=CCC1CC(=O)O)OC1OC(CO)C(O)C(O)C1O3313.2Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,2TMS,isomer #1CC(/C=C/CC1C(=O)CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O3142.0Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,2TMS,isomer #10CC(/C=C/CC1=C(O[Si](C)(C)C)CCC1CC(=O)O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O3221.5Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,2TMS,isomer #11CC(/C=C/CC1C(O[Si](C)(C)C)=CCC1CC(=O)O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O3271.2Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,2TMS,isomer #12CC(/C=C/CC1C(=O)CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O3127.6Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,2TMS,isomer #13CC(/C=C/CC1C(=O)CCC1CC(=O)O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3214.7Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,2TMS,isomer #14CC(/C=C/CC1=C(O[Si](C)(C)C)CCC1CC(=O)O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O3190.9Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,2TMS,isomer #15CC(/C=C/CC1C(O[Si](C)(C)C)=CCC1CC(=O)O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O3238.3Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,2TMS,isomer #16CC(/C=C/CC1C(=O)CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C3128.2Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,2TMS,isomer #17CC(/C=C/CC1=C(O[Si](C)(C)C)CCC1CC(=O)O)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C3200.0Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,2TMS,isomer #18CC(/C=C/CC1C(O[Si](C)(C)C)=CCC1CC(=O)O)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C3263.0Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,2TMS,isomer #19CC(/C=C/CC1=C(O[Si](C)(C)C)CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1O3141.3Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,2TMS,isomer #2CC(/C=C/CC1C(=O)CCC1CC(=O)O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O3223.0Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,2TMS,isomer #20CC(/C=C/CC1C(O[Si](C)(C)C)=CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1O3181.1Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,2TMS,isomer #3CC(/C=C/CC1C(=O)CCC1CC(=O)O)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O3199.4Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,2TMS,isomer #4CC(/C=C/CC1C(=O)CCC1CC(=O)O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C3214.9Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,2TMS,isomer #5CC(/C=C/CC1=C(O[Si](C)(C)C)CCC1CC(=O)O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O3191.0Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,2TMS,isomer #6CC(/C=C/CC1C(O[Si](C)(C)C)=CCC1CC(=O)O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O3260.0Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,2TMS,isomer #7CC(/C=C/CC1C(=O)CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O3150.8Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,2TMS,isomer #8CC(/C=C/CC1C(=O)CCC1CC(=O)O)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3208.3Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,2TMS,isomer #9CC(/C=C/CC1C(=O)CCC1CC(=O)O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3199.6Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TMS,isomer #1CC(/C=C/CC1C(=O)CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O3069.6Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TMS,isomer #10CC(/C=C/CC1C(=O)CCC1CC(=O)O)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3117.3Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TMS,isomer #11CC(/C=C/CC1=C(O[Si](C)(C)C)CCC1CC(=O)O)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O3141.0Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TMS,isomer #12CC(/C=C/CC1C(O[Si](C)(C)C)=CCC1CC(=O)O)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O3155.0Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TMS,isomer #13CC(/C=C/CC1=C(O[Si](C)(C)C)CCC1CC(=O)O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C3160.6Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TMS,isomer #14CC(/C=C/CC1C(O[Si](C)(C)C)=CCC1CC(=O)O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C3181.8Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TMS,isomer #15CC(/C=C/CC1C(=O)CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3065.9Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TMS,isomer #16CC(/C=C/CC1C(=O)CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3061.6Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TMS,isomer #17CC(/C=C/CC1=C(O[Si](C)(C)C)CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O3101.1Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TMS,isomer #18CC(/C=C/CC1C(O[Si](C)(C)C)=CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O3121.1Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TMS,isomer #19CC(/C=C/CC1C(=O)CCC1CC(=O)O)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3152.9Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TMS,isomer #2CC(/C=C/CC1C(=O)CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O3057.6Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TMS,isomer #20CC(/C=C/CC1=C(O[Si](C)(C)C)CCC1CC(=O)O)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3164.7Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TMS,isomer #21CC(/C=C/CC1C(O[Si](C)(C)C)=CCC1CC(=O)O)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3183.5Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TMS,isomer #22CC(/C=C/CC1=C(O[Si](C)(C)C)CCC1CC(=O)O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3158.8Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TMS,isomer #23CC(/C=C/CC1C(O[Si](C)(C)C)=CCC1CC(=O)O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3182.5Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TMS,isomer #24CC(/C=C/CC1C(=O)CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3052.6Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TMS,isomer #25CC(/C=C/CC1=C(O[Si](C)(C)C)CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O3089.8Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TMS,isomer #26CC(/C=C/CC1C(O[Si](C)(C)C)=CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O3096.9Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TMS,isomer #27CC(/C=C/CC1=C(O[Si](C)(C)C)CCC1CC(=O)O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3160.0Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TMS,isomer #28CC(/C=C/CC1C(O[Si](C)(C)C)=CCC1CC(=O)O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3180.8Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TMS,isomer #29CC(/C=C/CC1=C(O[Si](C)(C)C)CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C3078.9Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TMS,isomer #3CC(/C=C/CC1C(=O)CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C3053.3Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TMS,isomer #30CC(/C=C/CC1C(O[Si](C)(C)C)=CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C3100.4Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TMS,isomer #4CC(/C=C/CC1=C(O[Si](C)(C)C)CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O3082.0Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TMS,isomer #5CC(/C=C/CC1C(O[Si](C)(C)C)=CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O3088.6Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TMS,isomer #6CC(/C=C/CC1C(=O)CCC1CC(=O)O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3125.8Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TMS,isomer #7CC(/C=C/CC1C(=O)CCC1CC(=O)O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3132.5Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TMS,isomer #8CC(/C=C/CC1=C(O[Si](C)(C)C)CCC1CC(=O)O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O3166.3Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TMS,isomer #9CC(/C=C/CC1C(O[Si](C)(C)C)=CCC1CC(=O)O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O3187.8Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TMS,isomer #1CC(/C=C/CC1C(=O)CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2990.5Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TMS,isomer #10CC(/C=C/CC1C(=O)CCC1CC(=O)O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3049.8Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TMS,isomer #11CC(/C=C/CC1=C(O[Si](C)(C)C)CCC1CC(=O)O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3105.1Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TMS,isomer #12CC(/C=C/CC1C(O[Si](C)(C)C)=CCC1CC(=O)O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3110.8Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TMS,isomer #13CC(/C=C/CC1=C(O[Si](C)(C)C)CCC1CC(=O)O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3095.0Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TMS,isomer #14CC(/C=C/CC1C(O[Si](C)(C)C)=CCC1CC(=O)O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3107.7Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TMS,isomer #15CC(/C=C/CC1=C(O[Si](C)(C)C)CCC1CC(=O)O)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3088.5Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TMS,isomer #16CC(/C=C/CC1C(O[Si](C)(C)C)=CCC1CC(=O)O)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3094.4Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TMS,isomer #17CC(/C=C/CC1C(=O)CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2961.0Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TMS,isomer #18CC(/C=C/CC1=C(O[Si](C)(C)C)CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3017.7Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TMS,isomer #19CC(/C=C/CC1C(O[Si](C)(C)C)=CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3031.2Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TMS,isomer #2CC(/C=C/CC1C(=O)CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2980.8Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TMS,isomer #20CC(/C=C/CC1=C(O[Si](C)(C)C)CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3022.5Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TMS,isomer #21CC(/C=C/CC1C(O[Si](C)(C)C)=CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3040.1Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TMS,isomer #22CC(/C=C/CC1=C(O[Si](C)(C)C)CCC1CC(=O)O)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3101.1Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TMS,isomer #23CC(/C=C/CC1C(O[Si](C)(C)C)=CCC1CC(=O)O)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3124.4Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TMS,isomer #24CC(/C=C/CC1=C(O[Si](C)(C)C)CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2996.4Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TMS,isomer #25CC(/C=C/CC1C(O[Si](C)(C)C)=CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3008.7Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TMS,isomer #3CC(/C=C/CC1=C(O[Si](C)(C)C)CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O3042.1Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TMS,isomer #4CC(/C=C/CC1C(O[Si](C)(C)C)=CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O3059.1Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TMS,isomer #5CC(/C=C/CC1C(=O)CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2956.9Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TMS,isomer #6CC(/C=C/CC1=C(O[Si](C)(C)C)CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O3025.5Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TMS,isomer #7CC(/C=C/CC1C(O[Si](C)(C)C)=CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O3030.1Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TMS,isomer #8CC(/C=C/CC1=C(O[Si](C)(C)C)CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C3016.0Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TMS,isomer #9CC(/C=C/CC1C(O[Si](C)(C)C)=CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C3033.7Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,5TMS,isomer #1CC(/C=C/CC1C(=O)CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2901.3Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,5TMS,isomer #10CC(/C=C/CC1=C(O[Si](C)(C)C)CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2948.6Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,5TMS,isomer #11CC(/C=C/CC1C(O[Si](C)(C)C)=CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2937.1Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,5TMS,isomer #2CC(/C=C/CC1=C(O[Si](C)(C)C)CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2994.5Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,5TMS,isomer #3CC(/C=C/CC1C(O[Si](C)(C)C)=CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2977.0Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,5TMS,isomer #4CC(/C=C/CC1=C(O[Si](C)(C)C)CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2998.7Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,5TMS,isomer #5CC(/C=C/CC1C(O[Si](C)(C)C)=CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2982.2Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,5TMS,isomer #6CC(/C=C/CC1=C(O[Si](C)(C)C)CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2979.1Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,5TMS,isomer #7CC(/C=C/CC1C(O[Si](C)(C)C)=CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2958.9Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,5TMS,isomer #8CC(/C=C/CC1=C(O[Si](C)(C)C)CCC1CC(=O)O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3044.7Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,5TMS,isomer #9CC(/C=C/CC1C(O[Si](C)(C)C)=CCC1CC(=O)O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3034.8Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,6TMS,isomer #1CC(/C=C/CC1=C(O[Si](C)(C)C)CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2965.8Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,6TMS,isomer #1CC(/C=C/CC1=C(O[Si](C)(C)C)CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3037.6Standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,6TMS,isomer #2CC(/C=C/CC1C(O[Si](C)(C)C)=CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2916.5Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,6TMS,isomer #2CC(/C=C/CC1C(O[Si](C)(C)C)=CCC1CC(=O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3015.2Standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,1TBDMS,isomer #1CC(/C=C/CC1C(=O)CCC1CC(=O)O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O3505.6Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,1TBDMS,isomer #2CC(/C=C/CC1C(=O)CCC1CC(=O)O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3505.8Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,1TBDMS,isomer #3CC(/C=C/CC1C(=O)CCC1CC(=O)O)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3482.2Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,1TBDMS,isomer #4CC(/C=C/CC1C(=O)CCC1CC(=O)O)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3499.0Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,1TBDMS,isomer #5CC(/C=C/CC1C(=O)CCC1CC(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O)C1O3485.4Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,1TBDMS,isomer #6CC(/C=C/CC1=C(O[Si](C)(C)C(C)(C)C)CCC1CC(=O)O)OC1OC(CO)C(O)C(O)C1O3510.8Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,1TBDMS,isomer #7CC(/C=C/CC1C(O[Si](C)(C)C(C)(C)C)=CCC1CC(=O)O)OC1OC(CO)C(O)C(O)C1O3558.3Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,2TBDMS,isomer #1CC(/C=C/CC1C(=O)CCC1CC(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O3611.4Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,2TBDMS,isomer #10CC(/C=C/CC1=C(O[Si](C)(C)C(C)(C)C)CCC1CC(=O)O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3682.3Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,2TBDMS,isomer #11CC(/C=C/CC1C(O[Si](C)(C)C(C)(C)C)=CCC1CC(=O)O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3706.2Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,2TBDMS,isomer #12CC(/C=C/CC1C(=O)CCC1CC(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3617.2Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,2TBDMS,isomer #13CC(/C=C/CC1C(=O)CCC1CC(=O)O)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3651.1Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,2TBDMS,isomer #14CC(/C=C/CC1=C(O[Si](C)(C)C(C)(C)C)CCC1CC(=O)O)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3655.7Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,2TBDMS,isomer #15CC(/C=C/CC1C(O[Si](C)(C)C(C)(C)C)=CCC1CC(=O)O)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3683.0Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,2TBDMS,isomer #16CC(/C=C/CC1C(=O)CCC1CC(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3619.9Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,2TBDMS,isomer #17CC(/C=C/CC1=C(O[Si](C)(C)C(C)(C)C)CCC1CC(=O)O)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3668.5Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,2TBDMS,isomer #18CC(/C=C/CC1C(O[Si](C)(C)C(C)(C)C)=CCC1CC(=O)O)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3691.7Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,2TBDMS,isomer #19CC(/C=C/CC1=C(O[Si](C)(C)C(C)(C)C)CCC1CC(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O)C1O3639.5Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,2TBDMS,isomer #2CC(/C=C/CC1C(=O)CCC1CC(=O)O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3651.1Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,2TBDMS,isomer #20CC(/C=C/CC1C(O[Si](C)(C)C(C)(C)C)=CCC1CC(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O)C1O3671.6Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,2TBDMS,isomer #3CC(/C=C/CC1C(=O)CCC1CC(=O)O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3640.6Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,2TBDMS,isomer #4CC(/C=C/CC1C(=O)CCC1CC(=O)O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3641.3Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,2TBDMS,isomer #5CC(/C=C/CC1=C(O[Si](C)(C)C(C)(C)C)CCC1CC(=O)O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O3659.1Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,2TBDMS,isomer #6CC(/C=C/CC1C(O[Si](C)(C)C(C)(C)C)=CCC1CC(=O)O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O3681.6Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,2TBDMS,isomer #7CC(/C=C/CC1C(=O)CCC1CC(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3627.2Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,2TBDMS,isomer #8CC(/C=C/CC1C(=O)CCC1CC(=O)O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3643.7Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,2TBDMS,isomer #9CC(/C=C/CC1C(=O)CCC1CC(=O)O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3642.6Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TBDMS,isomer #1CC(/C=C/CC1C(=O)CCC1CC(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3774.0Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TBDMS,isomer #10CC(/C=C/CC1C(=O)CCC1CC(=O)O)OC1OC(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)C3783.1Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TBDMS,isomer #11CC(/C=C/CC1=C(O[Si](C)(C)C(C)(C)C)CCC1CC(=O)O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3791.9Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TBDMS,isomer #12CC(/C=C/CC1C(O[Si](C)(C)C(C)(C)C)=CCC1CC(=O)O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3799.2Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TBDMS,isomer #13CC(/C=C/CC1=C(O[Si](C)(C)C(C)(C)C)CCC1CC(=O)O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3793.8Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TBDMS,isomer #14CC(/C=C/CC1C(O[Si](C)(C)C(C)(C)C)=CCC1CC(=O)O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3806.0Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TBDMS,isomer #15CC(/C=C/CC1C(=O)CCC1CC(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3767.9Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TBDMS,isomer #16CC(/C=C/CC1C(=O)CCC1CC(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3758.1Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TBDMS,isomer #17CC(/C=C/CC1=C(O[Si](C)(C)C(C)(C)C)CCC1CC(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3782.8Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TBDMS,isomer #18CC(/C=C/CC1C(O[Si](C)(C)C(C)(C)C)=CCC1CC(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3793.0Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TBDMS,isomer #19CC(/C=C/CC1C(=O)CCC1CC(=O)O)OC1OC(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)C3777.3Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TBDMS,isomer #2CC(/C=C/CC1C(=O)CCC1CC(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3774.6Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TBDMS,isomer #20CC(/C=C/CC1=C(O[Si](C)(C)C(C)(C)C)CCC1CC(=O)O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3799.0Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TBDMS,isomer #21CC(/C=C/CC1C(O[Si](C)(C)C(C)(C)C)=CCC1CC(=O)O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3814.0Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TBDMS,isomer #22CC(/C=C/CC1=C(O[Si](C)(C)C(C)(C)C)CCC1CC(=O)O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3789.1Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TBDMS,isomer #23CC(/C=C/CC1C(O[Si](C)(C)C(C)(C)C)=CCC1CC(=O)O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3806.6Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TBDMS,isomer #24CC(/C=C/CC1C(=O)CCC1CC(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3768.1Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TBDMS,isomer #25CC(/C=C/CC1=C(O[Si](C)(C)C(C)(C)C)CCC1CC(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3782.9Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TBDMS,isomer #26CC(/C=C/CC1C(O[Si](C)(C)C(C)(C)C)=CCC1CC(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3790.6Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TBDMS,isomer #27CC(/C=C/CC1=C(O[Si](C)(C)C(C)(C)C)CCC1CC(=O)O)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3803.6Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TBDMS,isomer #28CC(/C=C/CC1C(O[Si](C)(C)C(C)(C)C)=CCC1CC(=O)O)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3818.6Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TBDMS,isomer #29CC(/C=C/CC1=C(O[Si](C)(C)C(C)(C)C)CCC1CC(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3770.9Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TBDMS,isomer #3CC(/C=C/CC1C(=O)CCC1CC(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3760.4Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TBDMS,isomer #30CC(/C=C/CC1C(O[Si](C)(C)C(C)(C)C)=CCC1CC(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3788.2Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TBDMS,isomer #4CC(/C=C/CC1=C(O[Si](C)(C)C(C)(C)C)CCC1CC(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O3770.2Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TBDMS,isomer #5CC(/C=C/CC1C(O[Si](C)(C)C(C)(C)C)=CCC1CC(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O3778.3Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TBDMS,isomer #6CC(/C=C/CC1C(=O)CCC1CC(=O)O)OC1OC(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)C1O3780.8Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TBDMS,isomer #7CC(/C=C/CC1C(=O)CCC1CC(=O)O)OC1OC(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)C3780.4Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TBDMS,isomer #8CC(/C=C/CC1=C(O[Si](C)(C)C(C)(C)C)CCC1CC(=O)O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3807.2Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,3TBDMS,isomer #9CC(/C=C/CC1C(O[Si](C)(C)C(C)(C)C)=CCC1CC(=O)O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3816.5Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TBDMS,isomer #1CC(/C=C/CC1C(=O)CCC1CC(=O)O[Si](C)(C)C(C)(C)C)OC1OC(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)C1O3939.2Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TBDMS,isomer #10CC(/C=C/CC1C(=O)CCC1CC(=O)O)OC1OC(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)C3938.9Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TBDMS,isomer #11CC(/C=C/CC1=C(O[Si](C)(C)C(C)(C)C)CCC1CC(=O)O)OC1OC(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)C1O3961.3Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TBDMS,isomer #12CC(/C=C/CC1C(O[Si](C)(C)C(C)(C)C)=CCC1CC(=O)O)OC1OC(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)C1O3944.2Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TBDMS,isomer #13CC(/C=C/CC1=C(O[Si](C)(C)C(C)(C)C)CCC1CC(=O)O)OC1OC(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)C3958.5Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TBDMS,isomer #14CC(/C=C/CC1C(O[Si](C)(C)C(C)(C)C)=CCC1CC(=O)O)OC1OC(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)C3947.6Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TBDMS,isomer #15CC(/C=C/CC1=C(O[Si](C)(C)C(C)(C)C)CCC1CC(=O)O)OC1OC(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)C3957.1Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TBDMS,isomer #16CC(/C=C/CC1C(O[Si](C)(C)C(C)(C)C)=CCC1CC(=O)O)OC1OC(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)C3942.5Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TBDMS,isomer #17CC(/C=C/CC1C(=O)CCC1CC(=O)O[Si](C)(C)C(C)(C)C)OC1OC(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)C3897.4Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TBDMS,isomer #18CC(/C=C/CC1=C(O[Si](C)(C)C(C)(C)C)CCC1CC(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3920.1Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TBDMS,isomer #19CC(/C=C/CC1C(O[Si](C)(C)C(C)(C)C)=CCC1CC(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3901.6Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TBDMS,isomer #2CC(/C=C/CC1C(=O)CCC1CC(=O)O[Si](C)(C)C(C)(C)C)OC1OC(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)C3934.8Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TBDMS,isomer #20CC(/C=C/CC1=C(O[Si](C)(C)C(C)(C)C)CCC1CC(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3912.4Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TBDMS,isomer #21CC(/C=C/CC1C(O[Si](C)(C)C(C)(C)C)=CCC1CC(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3898.7Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TBDMS,isomer #22CC(/C=C/CC1=C(O[Si](C)(C)C(C)(C)C)CCC1CC(=O)O)OC1OC(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)C3942.1Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TBDMS,isomer #23CC(/C=C/CC1C(O[Si](C)(C)C(C)(C)C)=CCC1CC(=O)O)OC1OC(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)C3933.8Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TBDMS,isomer #24CC(/C=C/CC1=C(O[Si](C)(C)C(C)(C)C)CCC1CC(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3919.8Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TBDMS,isomer #25CC(/C=C/CC1C(O[Si](C)(C)C(C)(C)C)=CCC1CC(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3903.3Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TBDMS,isomer #3CC(/C=C/CC1=C(O[Si](C)(C)C(C)(C)C)CCC1CC(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3927.9Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TBDMS,isomer #4CC(/C=C/CC1C(O[Si](C)(C)C(C)(C)C)=CCC1CC(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3919.7Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TBDMS,isomer #5CC(/C=C/CC1C(=O)CCC1CC(=O)O[Si](C)(C)C(C)(C)C)OC1OC(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)C3932.3Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TBDMS,isomer #6CC(/C=C/CC1=C(O[Si](C)(C)C(C)(C)C)CCC1CC(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3936.3Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TBDMS,isomer #7CC(/C=C/CC1C(O[Si](C)(C)C(C)(C)C)=CCC1CC(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3920.9Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TBDMS,isomer #8CC(/C=C/CC1=C(O[Si](C)(C)C(C)(C)C)CCC1CC(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3911.4Semi standard non polar33892256
beta-D-Glucopyranosyl-11-hydroxyjasmonic acid,4TBDMS,isomer #9CC(/C=C/CC1C(O[Si](C)(C)C(C)(C)C)=CCC1CC(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3904.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - beta-D-Glucopyranosyl-11-hydroxyjasmonic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-05fr-9336000000-227f5b2826ea512072952017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-D-Glucopyranosyl-11-hydroxyjasmonic acid GC-MS (4 TMS) - 70eV, Positivesplash10-03e9-1282039000-b8b82351c33ceacc7d8c2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-D-Glucopyranosyl-11-hydroxyjasmonic acid 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 - beta-D-Glucopyranosyl-11-hydroxyjasmonic acid 10V, Positive-QTOFsplash10-05i9-0369000000-a90e2200a1c1c1f1f6642016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-Glucopyranosyl-11-hydroxyjasmonic acid 20V, Positive-QTOFsplash10-057i-2951000000-efde4c6448d4a9b567d32016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-Glucopyranosyl-11-hydroxyjasmonic acid 40V, Positive-QTOFsplash10-05ot-9740000000-2dbd7ee415706bbc28e32016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-Glucopyranosyl-11-hydroxyjasmonic acid 10V, Negative-QTOFsplash10-002r-1369000000-e94255dcfcd811c4d6b82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-Glucopyranosyl-11-hydroxyjasmonic acid 20V, Negative-QTOFsplash10-004i-2983000000-fd448245eecde01b1f132016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-Glucopyranosyl-11-hydroxyjasmonic acid 40V, Negative-QTOFsplash10-056u-9870000000-fd2d3b63c22ba6a93e7f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-Glucopyranosyl-11-hydroxyjasmonic acid 10V, Negative-QTOFsplash10-0a70-7649000000-77ab3551e8b092241b712021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-Glucopyranosyl-11-hydroxyjasmonic acid 20V, Negative-QTOFsplash10-0a6r-9223000000-eaaf74636821981bb0262021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-Glucopyranosyl-11-hydroxyjasmonic acid 40V, Negative-QTOFsplash10-052f-9001000000-8e4dad37020266be73a52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-Glucopyranosyl-11-hydroxyjasmonic acid 10V, Positive-QTOFsplash10-0w90-0229000000-0536496da984d407f0402021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-Glucopyranosyl-11-hydroxyjasmonic acid 20V, Positive-QTOFsplash10-0aor-5972000000-b54570ab37e0013a2cf22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-Glucopyranosyl-11-hydroxyjasmonic acid 40V, Positive-QTOFsplash10-067s-9260000000-1a01741105876ba788462021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 IDFDB019627
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752770
PDB IDNot Available
ChEBI ID169743
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.