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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 02:55:51 UTC

Update Date

2021-09-23 02:55:51 UTC

HMDB ID

HMDB0301837

Secondary Accession Numbers

None

Metabolite Identification

Common Name

12-Hydroxyjasmonic acid glucoside

Description

12-hydroxyjasmonic acid glucoside, also known as tuberonic acid beta-D-glucoside, is a member of the class of 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. 12-hydroxyjasmonic acid glucoside is slightly soluble (in water) and a weakly acidic compound (based on its pKa). 12-hydroxyjasmonic acid glucoside can be found in potato, which makes 12-hydroxyjasmonic acid glucoside a potential biomarker for the consumption of this food product.

Structure

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

  Mrv0541 02241221462D          

 27 28  0  0  1  0            999 V2000
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -5.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -6.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -6.2195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3264   -6.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -7.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703   -7.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -8.3081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -5.4349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8810   -5.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0525   -4.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8372   -4.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4502   -4.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2349   -4.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4064   -3.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1910   -3.3533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3625   -2.5463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.2913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7603   -2.8434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5449   -2.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5887   -3.6503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2018   -4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8041   -3.9053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6326   -4.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3187   -1.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1033   -1.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  1  0  0  0
 19 26  1  6  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0301837
     RDKit          3D
12-Hydroxyjasmonic acid glucoside
 55 56  0  0  0  0  0  0  0  0999 V2000
   -5.7223    3.2306   -0.4632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9021    2.3206   -1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7566    2.6049   -2.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2692    1.0059   -1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3717    0.7899   -0.0579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0454    0.9212    1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9133   -0.3146    1.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0095   -1.3302    0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1138   -2.5286    0.8725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9558   -0.6656   -0.0789 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6162   -0.7704    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1373   -2.1666    0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093   -2.5054    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220   -1.5980   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2627   -1.5757    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313   -0.7058   -0.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -0.5231   -0.2431 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4247    0.7950    0.1952 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408    1.0809    0.7637 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6238    2.5357    1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    2.7741    2.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6840    0.9605   -0.3550 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9043    1.4612    0.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7264   -0.5071   -0.7160 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6773   -0.7141   -1.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3643   -0.9012   -1.2455 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3711   -2.2965   -1.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4886    3.3089   -2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0127    0.1621   -1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6241    0.8834   -2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759    1.4572   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6251    1.8515    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864    0.8406    2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1905   -0.5526    2.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8084   -0.2414    0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9148   -1.0596   -1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924   -0.0224    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011   -0.4967    1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7658   -2.9330    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459   -3.5776    0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705   -0.6111   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165   -2.1010   -1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932   -2.6148    0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0816   -1.2137    1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4770   -1.1674    0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9211    0.4148    1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282    3.1930    0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6305    2.7518    1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0927    3.5591    1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2498    1.4891   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2994    0.8709    0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9836   -1.0605    0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3096   -1.3961   -1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415   -0.4130   -2.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8901   -2.6990   -0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 10  5  1  0
 26 17  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  1
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
 10 36  1  6
 11 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  1
 19 46  1  1
 20 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  6
 23 51  1  0
 24 52  1  1
 25 53  1  0
 26 54  1  6
 27 55  1  0
M  END

  Mrv0541 02241221462D          

 27 28  0  0  1  0            999 V2000
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -5.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -6.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -6.2195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3264   -6.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -7.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703   -7.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -8.3081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -5.4349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8810   -5.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0525   -4.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8372   -4.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4502   -4.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2349   -4.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4064   -3.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1910   -3.3533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3625   -2.5463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.2913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7603   -2.8434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5449   -2.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5887   -3.6503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2018   -4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8041   -3.9053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6326   -4.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3187   -1.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1033   -1.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  1  0  0  0
 19 26  1  6  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301837

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](OCC\C=C/C[C@@H]2[C@@H](CC(O)=O)CCC2=O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O9/c19-9-13-15(23)16(24)17(25)18(27-13)26-7-3-1-2-4-11-10(8-14(21)22)5-6-12(11)20/h1-2,10-11,13,15-19,23-25H,3-9H2,(H,21,22)/b2-1-/t10-,11-,13-,15-,16+,17-,18-/m1/s1

> <INCHI_KEY>
JFDNMLUPLXZXGV-RKAGECJXSA-N

> <FORMULA>
C18H28O9

> <MOLECULAR_WEIGHT>
388.4095

> <EXACT_MASS>
388.173332494

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
39.53785887107176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
-0.7932033846666664

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.210972766837358

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4626287129632365

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083411872574

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
92.89850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tuberonic acid glucoside

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301837
     RDKit          3D
12-Hydroxyjasmonic acid glucoside
 55 56  0  0  0  0  0  0  0  0999 V2000
   -5.7223    3.2306   -0.4632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9021    2.3206   -1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7566    2.6049   -2.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2692    1.0059   -1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3717    0.7899   -0.0579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0454    0.9212    1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9133   -0.3146    1.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0095   -1.3302    0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1138   -2.5286    0.8725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9558   -0.6656   -0.0789 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6162   -0.7704    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1373   -2.1666    0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093   -2.5054    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220   -1.5980   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2627   -1.5757    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313   -0.7058   -0.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -0.5231   -0.2431 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4247    0.7950    0.1952 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408    1.0809    0.7637 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6238    2.5357    1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    2.7741    2.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6840    0.9605   -0.3550 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9043    1.4612    0.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7264   -0.5071   -0.7160 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6773   -0.7141   -1.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3643   -0.9012   -1.2455 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3711   -2.2965   -1.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4886    3.3089   -2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0127    0.1621   -1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6241    0.8834   -2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759    1.4572   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6251    1.8515    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864    0.8406    2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1905   -0.5526    2.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8084   -0.2414    0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9148   -1.0596   -1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924   -0.0224    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011   -0.4967    1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7658   -2.9330    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459   -3.5776    0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705   -0.6111   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165   -2.1010   -1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932   -2.6148    0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0816   -1.2137    1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4770   -1.1674    0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9211    0.4148    1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282    3.1930    0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6305    2.7518    1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0927    3.5591    1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2498    1.4891   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2994    0.8709    0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9836   -1.0605    0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3096   -1.3961   -1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415   -0.4130   -2.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8901   -2.6990   -0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 10  5  1  0
 26 17  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  1
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
 10 36  1  6
 11 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  1
 19 46  1  1
 20 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  6
 23 51  1  0
 24 52  1  1
 25 53  1  0
 26 54  1  6
 27 55  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.421 -10.145   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.897 -11.610   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.437 -11.610   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.343 -12.856   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.716 -14.263   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.185 -14.424   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.621 -15.508   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.913 -10.145   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.378  -9.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.698  -8.163   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.163  -7.687   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.307  -8.718   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.772  -8.242   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.092  -6.735   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.557  -6.259   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      11.877  -4.753   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      13.341  -4.277   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.486  -5.308   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      15.950  -4.832   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      14.166  -6.814   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      15.310  -7.844   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.701  -7.290   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.381  -8.796   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      13.662  -2.771   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      15.126  -2.295   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5    2   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   17   25                                                  
CONECT   25   24                                                            
CONECT   26   19   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0301837
HETATM    1  O1  UNL     1      -5.722   3.231  -0.463  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.902   2.321  -1.308  1.00  0.00           C  
HETATM    3  O2  UNL     1      -6.757   2.605  -2.362  1.00  0.00           O  
HETATM    4  C2  UNL     1      -5.269   1.006  -1.236  1.00  0.00           C  
HETATM    5  C3  UNL     1      -4.372   0.790  -0.058  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.045   0.921   1.262  1.00  0.00           C  
HETATM    7  C5  UNL     1      -5.913  -0.315   1.334  1.00  0.00           C  
HETATM    8  C6  UNL     1      -5.009  -1.330   0.729  1.00  0.00           C  
HETATM    9  O3  UNL     1      -5.114  -2.529   0.873  1.00  0.00           O  
HETATM   10  C7  UNL     1      -3.956  -0.666  -0.079  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.616  -0.770   0.618  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.137  -2.167   0.639  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.009  -2.505   0.067  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.122  -1.598  -0.633  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.263  -1.576   0.047  1.00  0.00           C  
HETATM   16  O4  UNL     1       2.031  -0.706  -0.666  1.00  0.00           O  
HETATM   17  C13 UNL     1       3.313  -0.523  -0.243  1.00  0.00           C  
HETATM   18  O5  UNL     1       3.425   0.795   0.195  1.00  0.00           O  
HETATM   19  C14 UNL     1       4.641   1.081   0.764  1.00  0.00           C  
HETATM   20  C15 UNL     1       4.624   2.536   1.186  1.00  0.00           C  
HETATM   21  O6  UNL     1       3.608   2.774   2.109  1.00  0.00           O  
HETATM   22  C16 UNL     1       5.684   0.960  -0.355  1.00  0.00           C  
HETATM   23  O7  UNL     1       6.904   1.461   0.015  1.00  0.00           O  
HETATM   24  C17 UNL     1       5.726  -0.507  -0.716  1.00  0.00           C  
HETATM   25  O8  UNL     1       6.677  -0.714  -1.716  1.00  0.00           O  
HETATM   26  C18 UNL     1       4.364  -0.901  -1.245  1.00  0.00           C  
HETATM   27  O9  UNL     1       4.371  -2.296  -1.339  1.00  0.00           O  
HETATM   28  H1  UNL     1      -7.489   3.309  -2.275  1.00  0.00           H  
HETATM   29  H2  UNL     1      -6.013   0.162  -1.323  1.00  0.00           H  
HETATM   30  H3  UNL     1      -4.624   0.883  -2.154  1.00  0.00           H  
HETATM   31  H4  UNL     1      -3.476   1.457  -0.158  1.00  0.00           H  
HETATM   32  H5  UNL     1      -5.625   1.851   1.407  1.00  0.00           H  
HETATM   33  H6  UNL     1      -4.286   0.841   2.060  1.00  0.00           H  
HETATM   34  H7  UNL     1      -6.191  -0.553   2.365  1.00  0.00           H  
HETATM   35  H8  UNL     1      -6.808  -0.241   0.678  1.00  0.00           H  
HETATM   36  H9  UNL     1      -3.915  -1.060  -1.115  1.00  0.00           H  
HETATM   37  H10 UNL     1      -1.892  -0.022   0.279  1.00  0.00           H  
HETATM   38  H11 UNL     1      -2.801  -0.497   1.708  1.00  0.00           H  
HETATM   39  H12 UNL     1      -2.766  -2.933   1.161  1.00  0.00           H  
HETATM   40  H13 UNL     1      -0.746  -3.578   0.143  1.00  0.00           H  
HETATM   41  H14 UNL     1      -0.471  -0.611  -0.895  1.00  0.00           H  
HETATM   42  H15 UNL     1       0.117  -2.101  -1.633  1.00  0.00           H  
HETATM   43  H16 UNL     1       1.593  -2.615   0.061  1.00  0.00           H  
HETATM   44  H17 UNL     1       1.082  -1.214   1.080  1.00  0.00           H  
HETATM   45  H18 UNL     1       3.477  -1.167   0.660  1.00  0.00           H  
HETATM   46  H19 UNL     1       4.921   0.415   1.581  1.00  0.00           H  
HETATM   47  H20 UNL     1       4.528   3.193   0.309  1.00  0.00           H  
HETATM   48  H21 UNL     1       5.630   2.752   1.625  1.00  0.00           H  
HETATM   49  H22 UNL     1       3.093   3.559   1.795  1.00  0.00           H  
HETATM   50  H23 UNL     1       5.250   1.489  -1.232  1.00  0.00           H  
HETATM   51  H24 UNL     1       7.299   0.871   0.696  1.00  0.00           H  
HETATM   52  H25 UNL     1       5.984  -1.061   0.221  1.00  0.00           H  
HETATM   53  H26 UNL     1       7.310  -1.396  -1.374  1.00  0.00           H  
HETATM   54  H27 UNL     1       4.241  -0.413  -2.219  1.00  0.00           H  
HETATM   55  H28 UNL     1       4.890  -2.699  -0.598  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   28
CONECT    4    5   29   30
CONECT    5    6   10   31
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9    9   10
CONECT   10   11   36
CONECT   11   12   37   38
CONECT   12   13   13   39
CONECT   13   14   40
CONECT   14   15   41   42
CONECT   15   16   43   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

HMDB0301837
     RDKit          3D
12-Hydroxyjasmonic acid glucoside
 55 56  0  0  0  0  0  0  0  0999 V2000
   -5.7223    3.2306   -0.4632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9021    2.3206   -1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7566    2.6049   -2.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2692    1.0059   -1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3717    0.7899   -0.0579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0454    0.9212    1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9133   -0.3146    1.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0095   -1.3302    0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1138   -2.5286    0.8725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9558   -0.6656   -0.0789 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6162   -0.7704    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1373   -2.1666    0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093   -2.5054    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220   -1.5980   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2627   -1.5757    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313   -0.7058   -0.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -0.5231   -0.2431 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4247    0.7950    0.1952 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408    1.0809    0.7637 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6238    2.5357    1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    2.7741    2.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6840    0.9605   -0.3550 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9043    1.4612    0.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7264   -0.5071   -0.7160 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6773   -0.7141   -1.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3643   -0.9012   -1.2455 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3711   -2.2965   -1.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4886    3.3089   -2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0127    0.1621   -1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6241    0.8834   -2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759    1.4572   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6251    1.8515    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864    0.8406    2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1905   -0.5526    2.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8084   -0.2414    0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9148   -1.0596   -1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924   -0.0224    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011   -0.4967    1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7658   -2.9330    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459   -3.5776    0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705   -0.6111   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165   -2.1010   -1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932   -2.6148    0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0816   -1.2137    1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4770   -1.1674    0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9211    0.4148    1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282    3.1930    0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6305    2.7518    1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0927    3.5591    1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2498    1.4891   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2994    0.8709    0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9836   -1.0605    0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3096   -1.3961   -1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415   -0.4130   -2.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8901   -2.6990   -0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 10  5  1  0
 26 17  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  1
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
 10 36  1  6
 11 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  1
 19 46  1  1
 20 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  6
 23 51  1  0
 24 52  1  1
 25 53  1  0
 26 54  1  6
 27 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[(1R,2R)-3-oxo-2-[(2Z)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-2-en-1-yl]cyclopentyl]acetate	Generator
12-Hydroxyjasmonate glucoside	Generator

Chemical Formula

C₁₈H₂₈O₉

Average Molecular Weight

388.4095

Monoisotopic Molecular Weight

388.173332494

IUPAC Name

2-[(1R,2R)-3-oxo-2-[(2Z)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-2-en-1-yl]cyclopentyl]acetic acid

Traditional Name

tuberonic acid glucoside

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OCC\C=C/C[C@@H]2[C@@H](CC(O)=O)CCC2=O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C18H28O9/c19-9-13-15(23)16(24)17(25)18(27-13)26-7-3-1-2-4-11-10(8-14(21)22)5-6-12(11)20/h1-2,10-11,13,15-19,23-25H,3-9H2,(H,21,22)/b2-1-/t10-,11-,13-,15-,16+,17-,18-/m1/s1

InChI Key

JFDNMLUPLXZXGV-RKAGECJXSA-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
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 Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Fatty acyl glycosides of mono- and disaccharides (C08558 )

Ontology

Not Available

Exogenous (HMDB: HMDB0301837)

Food

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Process

Not Available

Role

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
logP	-0.28	ALOGPS
logP	-0.79	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	4.46	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	92.9 m³·mol⁻¹	ChemAxon
Polarizability	39.54 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	191.849	32859911
AllCCS	[M+H-H2O]+	189.337	32859911
AllCCS	[M+Na]+	194.822	32859911
AllCCS	[M+NH4]+	194.161	32859911
AllCCS	[M-H]-	190.058	32859911
AllCCS	[M+Na-2H]-	190.598	32859911
AllCCS	[M+HCOO]-	191.338	32859911
DeepCCS	[M+H]+	185.786	30932474
DeepCCS	[M-H]-	183.391	30932474
DeepCCS	[M-2H]-	216.795	30932474
DeepCCS	[M+Na]+	191.82	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
12-Hydroxyjasmonic acid glucoside,6TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OCC/C=C\CC2=C(O[Si](C)(C)C)CC[C@@H]2CC(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3059.6	Semi standard non polar	33892256
12-Hydroxyjasmonic acid glucoside,6TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OCC/C=C\CC2=C(O[Si](C)(C)C)CC[C@@H]2CC(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3214.1	Standard non polar	33892256
12-Hydroxyjasmonic acid glucoside,6TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OCC/C=C\CC2=C(O[Si](C)(C)C)CC[C@@H]2CC(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3247.3	Standard polar	33892256
12-Hydroxyjasmonic acid glucoside,6TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OCC/C=C\C[C@H]2C(O[Si](C)(C)C)=CC[C@@H]2CC(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3040.2	Semi standard non polar	33892256
12-Hydroxyjasmonic acid glucoside,6TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OCC/C=C\C[C@H]2C(O[Si](C)(C)C)=CC[C@@H]2CC(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3054.4	Standard non polar	33892256
12-Hydroxyjasmonic acid glucoside,6TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OCC/C=C\C[C@H]2C(O[Si](C)(C)C)=CC[C@@H]2CC(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3281.4	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxyjasmonic acid glucoside 10V, Positive-QTOF	splash10-00dr-0119000000-b78d6c06bfa9244314aa	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxyjasmonic acid glucoside 20V, Positive-QTOF	splash10-06vi-3945000000-9793cc2552048c24b416	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxyjasmonic acid glucoside 40V, Positive-QTOF	splash10-03ed-9513000000-7684c2036f335125292a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxyjasmonic acid glucoside 10V, Negative-QTOF	splash10-002r-1339000000-450e4d0e17055ac4e53b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxyjasmonic acid glucoside 20V, Negative-QTOF	splash10-01t9-4924000000-63ab4b3cf89611d007e9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxyjasmonic acid glucoside 40V, Negative-QTOF	splash10-0a4l-9220000000-c1786e134cde84cc0d03	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxyjasmonic acid glucoside 10V, Positive-QTOF	splash10-0wb9-0219000000-1f6e4ec5a3514227162e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxyjasmonic acid glucoside 20V, Positive-QTOF	splash10-02ka-0598000000-e3d36b8318cbf1665812	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxyjasmonic acid glucoside 40V, Positive-QTOF	splash10-0159-9310000000-6493afef65fd293fbced	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxyjasmonic acid glucoside 10V, Negative-QTOF	splash10-0a4i-9003000000-bf617ca4c4fc207926bf	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxyjasmonic acid glucoside 20V, Negative-QTOF	splash10-0a4i-9012000000-b780ec4de98b1668e2e9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxyjasmonic acid glucoside 40V, Negative-QTOF	splash10-0a4l-9010000000-4b9cecf3f0305ea25a16	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

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

Not Available

Showing metabocard for 12-Hydroxyjasmonic acid glucoside (HMDB0301837)

MOL for HMDB0301837 (12-Hydroxyjasmonic acid glucoside)

3D MOL for HMDB0301837 (12-Hydroxyjasmonic acid glucoside)

3D SDF for HMDB0301837 (12-Hydroxyjasmonic acid glucoside)

3D-SDF for HMDB0301837 (12-Hydroxyjasmonic acid glucoside)

PDB for HMDB0301837 (12-Hydroxyjasmonic acid glucoside)

3D PDB for HMDB0301837 (12-Hydroxyjasmonic acid glucoside)

SMILES for HMDB0301837 (12-Hydroxyjasmonic acid glucoside)

INCHI for HMDB0301837 (12-Hydroxyjasmonic acid glucoside)

Structure for HMDB0301837 (12-Hydroxyjasmonic acid glucoside)

3D Structure for HMDB0301837 (12-Hydroxyjasmonic acid glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra