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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:32:36 UTC

Update Date

2022-03-07 02:52:17 UTC

HMDB ID

HMDB0029782

Secondary Accession Numbers

HMDB29782

Metabolite Identification

Common Name

6-Epi-7-isocucurbic acid glucoside

Description

6-Epi-7-isocucurbic acid glucoside belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review a significant number of articles have been published on 6-Epi-7-isocucurbic acid glucoside.

Structure

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


  Mrv0541 02241219342D          

 26 27  0  0  0  0            999 V2000
    0.7429    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -0.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907   -1.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8159   -1.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0635   -2.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4942   -3.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372   -3.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205   -2.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6597   -1.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419   -0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0811   -0.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0811    0.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419    0.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3934   -1.0664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269    1.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618    1.9726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207    2.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2459    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7121    2.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5541    1.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119    3.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942    2.8206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    3.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934    2.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997    1.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
M  END

HMDB0029782
     RDKit          3D
6-Epi-7-isocucurbic acid glucoside
 56 57  0  0  0  0  0  0  0  0999 V2000
   -5.0660    2.1621   -1.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8025    0.9820   -2.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5126    0.3280   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692    0.7581   -1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3922    0.0571   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1210   -0.4845    0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9883   -1.4898    1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4017   -1.6008    0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444   -2.7073    1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9103   -3.8990    1.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7798   -2.4565    2.6052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3217   -2.8315    0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386   -2.4436    1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768   -1.0893    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1107   -0.2181    1.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422    0.2797    0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324   -0.1800    0.9849 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255    0.0320    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5657    0.6346    0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6692    0.8484    0.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    0.8741   -1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    1.3273   -1.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894    2.0693   -0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6502    2.4077   -1.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282    1.7583    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322    2.3534    1.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1618    2.4181   -1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9067    1.8398   -0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5257    3.0740   -1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7761    1.3694   -3.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6665    0.3090   -2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214   -0.5394   -2.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8869    1.6198   -0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028   -0.6947   -1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5915    0.8393   -0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125    0.4082    1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230   -1.3269    2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4544   -1.9822   -0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9875   -0.6714    0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3905   -2.8095    3.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497   -3.1573   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885   -3.5517    1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452   -3.2306    0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471   -2.4084    2.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951   -1.2534   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1188   -0.1344   -0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7595   -0.9717   -0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2818    1.6343    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8879   -0.0440    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2899    1.5250    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7305    0.2166   -1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8072    0.5864   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8776    2.9557   -0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483    1.5815   -2.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225    2.2764   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509    2.6503    2.0156 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  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  7 12  1  0
 12 13  1  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
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14  6  1  0
 25 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 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
  7 37  1  0
  8 38  1  0
  8 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 16 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
M  END


  Mrv0541 02241219342D          

 26 27  0  0  0  0            999 V2000
    0.7429    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -0.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907   -1.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8159   -1.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0635   -2.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4942   -3.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372   -3.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205   -2.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6597   -1.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419   -0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0811   -0.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0811    0.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419    0.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3934   -1.0664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269    1.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618    1.9726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207    2.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2459    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7121    2.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5541    1.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119    3.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942    2.8206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    3.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934    2.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997    1.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029782

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C\CC1C(CC(O)=O)CCC1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O8/c1-2-3-4-5-11-10(8-14(20)21)6-7-12(11)25-18-17(24)16(23)15(22)13(9-19)26-18/h3-4,10-13,15-19,22-24H,2,5-9H2,1H3,(H,20,21)/b4-3+

> <INCHI_KEY>
GJZJZRWFRZFTEE-ONEGZZNKSA-N

> <FORMULA>
C18H30O8

> <MOLECULAR_WEIGHT>
374.426

> <EXACT_MASS>
374.194067936

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
38.65120880460092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
0.2579609783333329

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.210562120705257

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.280248551143156

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835427865827

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
91.89499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.25e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029782
     RDKit          3D
6-Epi-7-isocucurbic acid glucoside
 56 57  0  0  0  0  0  0  0  0999 V2000
   -5.0660    2.1621   -1.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8025    0.9820   -2.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5126    0.3280   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692    0.7581   -1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3922    0.0571   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1210   -0.4845    0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9883   -1.4898    1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4017   -1.6008    0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444   -2.7073    1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9103   -3.8990    1.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7798   -2.4565    2.6052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3217   -2.8315    0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386   -2.4436    1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768   -1.0893    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1107   -0.2181    1.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422    0.2797    0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324   -0.1800    0.9849 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255    0.0320    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5657    0.6346    0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6692    0.8484    0.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    0.8741   -1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    1.3273   -1.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894    2.0693   -0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6502    2.4077   -1.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282    1.7583    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322    2.3534    1.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1618    2.4181   -1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9067    1.8398   -0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5257    3.0740   -1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7761    1.3694   -3.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6665    0.3090   -2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214   -0.5394   -2.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8869    1.6198   -0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028   -0.6947   -1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5915    0.8393   -0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125    0.4082    1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230   -1.3269    2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4544   -1.9822   -0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9875   -0.6714    0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3905   -2.8095    3.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497   -3.1573   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885   -3.5517    1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452   -3.2306    0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471   -2.4084    2.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951   -1.2534   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1188   -0.1344   -0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7595   -0.9717   -0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2818    1.6343    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8879   -0.0440    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2899    1.5250    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7305    0.2166   -1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8072    0.5864   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8776    2.9557   -0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483    1.5815   -2.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225    2.2764   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509    2.6503    2.0156 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  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  7 12  1  0
 12 13  1  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
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14  6  1  0
 25 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 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
  7 37  1  0
  8 38  1  0
  8 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 16 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
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  C   UNK     0       1.387   1.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.311  -0.141   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.387  -1.375   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.849  -2.760   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.390  -3.222   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.852  -4.609   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.923  -6.458   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.309  -5.840   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.465  -4.300   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.231  -3.377   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.385  -1.835   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.151  -0.912   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.151   0.628   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.385   1.554   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.468  -1.991   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.730   2.841   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.862   3.682   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.159   4.855   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.326   5.184   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.196   4.339   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.901   3.162   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.396   5.618   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.923   5.265   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.667   6.458   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.468   4.680   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -3.733   2.330   0.000  0.00  0.00           O+0
CONECT    1    2   13                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    3   11   13                                                  
CONECT   13    1   12   14                                                  
CONECT   14   13   16                                                       
CONECT   15    5                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   25                                                  
CONECT   21   16   20   26                                                  
CONECT   22   18   23                                                       
CONECT   23   22                                                            
CONECT   24   19                                                            
CONECT   25   20                                                            
CONECT   26   21                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0029782
HETATM    1  C1  UNL     1      -5.066   2.162  -1.310  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.802   0.982  -2.187  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.513   0.328  -1.936  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.669   0.758  -1.013  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.392   0.057  -0.811  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.121  -0.484   0.543  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.988  -1.490   1.136  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.402  -1.601   0.661  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.044  -2.707   1.466  1.00  0.00           C  
HETATM   10  O1  UNL     1      -3.910  -3.899   1.094  1.00  0.00           O  
HETATM   11  O2  UNL     1      -4.780  -2.457   2.605  1.00  0.00           O  
HETATM   12  C10 UNL     1      -1.322  -2.831   0.907  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.139  -2.444   1.199  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.277  -1.089   0.538  1.00  0.00           C  
HETATM   15  O3  UNL     1       1.111  -0.218   1.166  1.00  0.00           O  
HETATM   16  C13 UNL     1       2.142   0.280   0.412  1.00  0.00           C  
HETATM   17  O4  UNL     1       3.332  -0.180   0.985  1.00  0.00           O  
HETATM   18  C14 UNL     1       4.425   0.032   0.160  1.00  0.00           C  
HETATM   19  C15 UNL     1       5.566   0.635   0.940  1.00  0.00           C  
HETATM   20  O5  UNL     1       6.669   0.848   0.126  1.00  0.00           O  
HETATM   21  C16 UNL     1       4.147   0.874  -1.036  1.00  0.00           C  
HETATM   22  O6  UNL     1       5.385   1.327  -1.548  1.00  0.00           O  
HETATM   23  C17 UNL     1       3.289   2.069  -0.757  1.00  0.00           C  
HETATM   24  O7  UNL     1       2.650   2.408  -1.967  1.00  0.00           O  
HETATM   25  C18 UNL     1       2.228   1.758   0.308  1.00  0.00           C  
HETATM   26  O8  UNL     1       2.632   2.353   1.526  1.00  0.00           O  
HETATM   27  H1  UNL     1      -6.162   2.418  -1.341  1.00  0.00           H  
HETATM   28  H2  UNL     1      -4.907   1.840  -0.241  1.00  0.00           H  
HETATM   29  H3  UNL     1      -4.526   3.074  -1.568  1.00  0.00           H  
HETATM   30  H4  UNL     1      -4.776   1.369  -3.248  1.00  0.00           H  
HETATM   31  H5  UNL     1      -5.666   0.309  -2.146  1.00  0.00           H  
HETATM   32  H6  UNL     1      -3.221  -0.539  -2.516  1.00  0.00           H  
HETATM   33  H7  UNL     1      -2.887   1.620  -0.391  1.00  0.00           H  
HETATM   34  H8  UNL     1      -1.203  -0.695  -1.612  1.00  0.00           H  
HETATM   35  H9  UNL     1      -0.591   0.839  -1.000  1.00  0.00           H  
HETATM   36  H10 UNL     1      -1.112   0.408   1.261  1.00  0.00           H  
HETATM   37  H11 UNL     1      -2.023  -1.327   2.254  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.454  -1.982  -0.381  1.00  0.00           H  
HETATM   39  H13 UNL     1      -3.987  -0.671   0.711  1.00  0.00           H  
HETATM   40  H14 UNL     1      -4.391  -2.809   3.491  1.00  0.00           H  
HETATM   41  H15 UNL     1      -1.450  -3.157  -0.133  1.00  0.00           H  
HETATM   42  H16 UNL     1      -1.689  -3.552   1.645  1.00  0.00           H  
HETATM   43  H17 UNL     1       0.745  -3.231   0.705  1.00  0.00           H  
HETATM   44  H18 UNL     1       0.247  -2.408   2.291  1.00  0.00           H  
HETATM   45  H19 UNL     1       0.595  -1.253  -0.530  1.00  0.00           H  
HETATM   46  H20 UNL     1       2.119  -0.134  -0.638  1.00  0.00           H  
HETATM   47  H21 UNL     1       4.759  -0.972  -0.183  1.00  0.00           H  
HETATM   48  H22 UNL     1       5.282   1.634   1.364  1.00  0.00           H  
HETATM   49  H23 UNL     1       5.888  -0.044   1.766  1.00  0.00           H  
HETATM   50  H24 UNL     1       7.290   1.525   0.463  1.00  0.00           H  
HETATM   51  H25 UNL     1       3.730   0.217  -1.828  1.00  0.00           H  
HETATM   52  H26 UNL     1       5.807   0.586  -2.050  1.00  0.00           H  
HETATM   53  H27 UNL     1       3.878   2.956  -0.471  1.00  0.00           H  
HETATM   54  H28 UNL     1       2.548   1.581  -2.508  1.00  0.00           H  
HETATM   55  H29 UNL     1       1.322   2.276  -0.002  1.00  0.00           H  
HETATM   56  H30 UNL     1       1.851   2.650   2.016  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4    4   32
CONECT    4    5   33
CONECT    5    6   34   35
CONECT    6    7   14   36
CONECT    7    8   12   37
CONECT    8    9   38   39
CONECT    9   10   10   11
CONECT   11   40
CONECT   12   13   41   42
CONECT   13   14   43   44
CONECT   14   15   45
CONECT   15   16
CONECT   16   17   25   46
CONECT   17   18
CONECT   18   19   21   47
CONECT   19   20   48   49
CONECT   20   50
CONECT   21   22   23   51
CONECT   22   52
CONECT   23   24   25   53
CONECT   24   54
CONECT   25   26   55
CONECT   26   56
END

HMDB0029782
     RDKit          3D
6-Epi-7-isocucurbic acid glucoside
 56 57  0  0  0  0  0  0  0  0999 V2000
   -5.0660    2.1621   -1.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8025    0.9820   -2.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5126    0.3280   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692    0.7581   -1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3922    0.0571   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1210   -0.4845    0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9883   -1.4898    1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4017   -1.6008    0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444   -2.7073    1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9103   -3.8990    1.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7798   -2.4565    2.6052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3217   -2.8315    0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386   -2.4436    1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768   -1.0893    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1107   -0.2181    1.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422    0.2797    0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324   -0.1800    0.9849 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255    0.0320    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5657    0.6346    0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6692    0.8484    0.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    0.8741   -1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    1.3273   -1.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894    2.0693   -0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6502    2.4077   -1.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282    1.7583    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322    2.3534    1.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1618    2.4181   -1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9067    1.8398   -0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5257    3.0740   -1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7761    1.3694   -3.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6665    0.3090   -2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214   -0.5394   -2.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8869    1.6198   -0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028   -0.6947   -1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5915    0.8393   -0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125    0.4082    1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230   -1.3269    2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4544   -1.9822   -0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9875   -0.6714    0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3905   -2.8095    3.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497   -3.1573   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885   -3.5517    1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452   -3.2306    0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471   -2.4084    2.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951   -1.2534   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1188   -0.1344   -0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7595   -0.9717   -0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2818    1.6343    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8879   -0.0440    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2899    1.5250    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7305    0.2166   -1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8072    0.5864   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8776    2.9557   -0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483    1.5815   -2.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225    2.2764   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509    2.6503    2.0156 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  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  7 12  1  0
 12 13  1  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
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14  6  1  0
 25 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 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
  7 37  1  0
  8 38  1  0
  8 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 16 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-Epi-7-isocucurbate glucoside	Generator
2-{2-[(2E)-pent-2-en-1-yl]-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclopentyl}acetate	Generator

Chemical Formula

C₁₈H₃₀O₈

Average Molecular Weight

374.426

Monoisotopic Molecular Weight

374.194067936

IUPAC Name

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

Traditional Name

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

CAS Registry Number

176486-13-8

SMILES

CC\C=C\CC1C(CC(O)=O)CCC1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C18H30O8/c1-2-3-4-5-11-10(8-14(20)21)6-7-12(11)25-18-17(24)16(23)15(22)13(9-19)26-18/h3-4,10-13,15-19,22-24H,2,5-9H2,1H3,(H,20,21)/b4-3+

InChI Key

GJZJZRWFRZFTEE-ONEGZZNKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Jasmonic acid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Polyol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Primary alcohol
Organooxygen compound
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0029782)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029782)

Source

Endogenous

Endogenous (HMDB: HMDB0029782)

Plant

Plant (HMDB: HMDB0029782)

Animal

Animal (HMDB: HMDB0029782)

Exogenous

Food

Food (HMDB: HMDB0029782)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0029782)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0029782)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0029782)

Lipid metabolism pathway (HMDB: HMDB0029782)

Cellular process

Cell signaling (HMDB: HMDB0029782)

Biochemical process

Lipid transport (HMDB: HMDB0029782)

Role

Biological role

Energy source (HMDB: HMDB0029782)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0029782)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.25 g/L	ALOGPS
logP	0.12	ALOGPS
logP	0.26	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	4.28	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	91.9 m³·mol⁻¹	ChemAxon
Polarizability	38.65 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	191.218	31661259
DarkChem	[M-H]-	184.948	31661259
DeepCCS	[M+H]+	185.04	30932474
DeepCCS	[M-H]-	182.682	30932474
DeepCCS	[M-2H]-	216.994	30932474
DeepCCS	[M+Na]+	192.346	30932474
AllCCS	[M+H]+	191.2	32859911
AllCCS	[M+H-H2O]+	188.7	32859911
AllCCS	[M+NH4]+	193.6	32859911
AllCCS	[M+Na]+	194.3	32859911
AllCCS	[M-H]-	189.3	32859911
AllCCS	[M+Na-2H]-	189.8	32859911
AllCCS	[M+HCOO]-	190.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.98 minutes	32390414
Predicted by Siyang on May 30, 2022	11.3825 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.63 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	151.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1973.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	197.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	119.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	175.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	135.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	381.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	400.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	248.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	820.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	392.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1178.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	279.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	290.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	371.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	218.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	74.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Epi-7-isocucurbic acid glucoside	CC\C=C\CC1C(CC(O)=O)CCC1OC1OC(CO)C(O)C(O)C1O	3866.5	Standard polar	33892256
6-Epi-7-isocucurbic acid glucoside	CC\C=C\CC1C(CC(O)=O)CCC1OC1OC(CO)C(O)C(O)C1O	3054.7	Standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside	CC\C=C\CC1C(CC(O)=O)CCC1OC1OC(CO)C(O)C(O)C1O	2935.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Epi-7-isocucurbic acid glucoside,1TMS,isomer #1	CC/C=C/CC1C(CC(=O)O[Si](C)(C)C)CCC1OC1OC(CO)C(O)C(O)C1O	3003.2	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,1TMS,isomer #2	CC/C=C/CC1C(CC(=O)O)CCC1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3062.9	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,1TMS,isomer #3	CC/C=C/CC1C(CC(=O)O)CCC1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3050.7	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,1TMS,isomer #4	CC/C=C/CC1C(CC(=O)O)CCC1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3030.3	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,1TMS,isomer #5	CC/C=C/CC1C(CC(=O)O)CCC1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3038.1	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,2TMS,isomer #1	CC/C=C/CC1C(CC(=O)O[Si](C)(C)C)CCC1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2938.9	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,2TMS,isomer #10	CC/C=C/CC1C(CC(=O)O)CCC1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3007.1	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,2TMS,isomer #2	CC/C=C/CC1C(CC(=O)O[Si](C)(C)C)CCC1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2954.0	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,2TMS,isomer #3	CC/C=C/CC1C(CC(=O)O[Si](C)(C)C)CCC1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2926.7	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,2TMS,isomer #4	CC/C=C/CC1C(CC(=O)O[Si](C)(C)C)CCC1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2930.1	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,2TMS,isomer #5	CC/C=C/CC1C(CC(=O)O)CCC1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3032.0	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,2TMS,isomer #6	CC/C=C/CC1C(CC(=O)O)CCC1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3003.8	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,2TMS,isomer #7	CC/C=C/CC1C(CC(=O)O)CCC1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3021.7	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,2TMS,isomer #8	CC/C=C/CC1C(CC(=O)O)CCC1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3013.2	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,2TMS,isomer #9	CC/C=C/CC1C(CC(=O)O)CCC1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3009.8	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,3TMS,isomer #1	CC/C=C/CC1C(CC(=O)O[Si](C)(C)C)CCC1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2875.4	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,3TMS,isomer #10	CC/C=C/CC1C(CC(=O)O)CCC1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2966.6	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,3TMS,isomer #2	CC/C=C/CC1C(CC(=O)O[Si](C)(C)C)CCC1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2845.9	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,3TMS,isomer #3	CC/C=C/CC1C(CC(=O)O[Si](C)(C)C)CCC1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2848.2	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,3TMS,isomer #4	CC/C=C/CC1C(CC(=O)O[Si](C)(C)C)CCC1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2844.4	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,3TMS,isomer #5	CC/C=C/CC1C(CC(=O)O[Si](C)(C)C)CCC1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2852.8	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,3TMS,isomer #6	CC/C=C/CC1C(CC(=O)O[Si](C)(C)C)CCC1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2820.7	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,3TMS,isomer #7	CC/C=C/CC1C(CC(=O)O)CCC1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2947.5	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,3TMS,isomer #8	CC/C=C/CC1C(CC(=O)O)CCC1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2941.0	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,3TMS,isomer #9	CC/C=C/CC1C(CC(=O)O)CCC1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2920.1	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,4TMS,isomer #1	CC/C=C/CC1C(CC(=O)O[Si](C)(C)C)CCC1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2781.1	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,4TMS,isomer #2	CC/C=C/CC1C(CC(=O)O[Si](C)(C)C)CCC1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2789.6	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,4TMS,isomer #3	CC/C=C/CC1C(CC(=O)O[Si](C)(C)C)CCC1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2758.6	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,4TMS,isomer #4	CC/C=C/CC1C(CC(=O)O[Si](C)(C)C)CCC1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2748.4	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,4TMS,isomer #5	CC/C=C/CC1C(CC(=O)O)CCC1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2858.6	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,5TMS,isomer #1	CC/C=C/CC1C(CC(=O)O[Si](C)(C)C)CCC1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2725.2	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,1TBDMS,isomer #1	CC/C=C/CC1C(CC(=O)O[Si](C)(C)C(C)(C)C)CCC1OC1OC(CO)C(O)C(O)C1O	3256.4	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,1TBDMS,isomer #2	CC/C=C/CC1C(CC(=O)O)CCC1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3299.4	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,1TBDMS,isomer #3	CC/C=C/CC1C(CC(=O)O)CCC1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3312.9	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,1TBDMS,isomer #4	CC/C=C/CC1C(CC(=O)O)CCC1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3289.6	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,1TBDMS,isomer #5	CC/C=C/CC1C(CC(=O)O)CCC1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3296.4	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,2TBDMS,isomer #1	CC/C=C/CC1C(CC(=O)O[Si](C)(C)C(C)(C)C)CCC1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3418.3	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,2TBDMS,isomer #10	CC/C=C/CC1C(CC(=O)O)CCC1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3453.8	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,2TBDMS,isomer #2	CC/C=C/CC1C(CC(=O)O[Si](C)(C)C(C)(C)C)CCC1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3432.0	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,2TBDMS,isomer #3	CC/C=C/CC1C(CC(=O)O[Si](C)(C)C(C)(C)C)CCC1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3416.6	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,2TBDMS,isomer #4	CC/C=C/CC1C(CC(=O)O[Si](C)(C)C(C)(C)C)CCC1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3419.7	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,2TBDMS,isomer #5	CC/C=C/CC1C(CC(=O)O)CCC1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3477.7	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,2TBDMS,isomer #6	CC/C=C/CC1C(CC(=O)O)CCC1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3459.9	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,2TBDMS,isomer #7	CC/C=C/CC1C(CC(=O)O)CCC1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3462.7	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,2TBDMS,isomer #8	CC/C=C/CC1C(CC(=O)O)CCC1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3458.7	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,2TBDMS,isomer #9	CC/C=C/CC1C(CC(=O)O)CCC1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3462.9	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,3TBDMS,isomer #1	CC/C=C/CC1C(CC(=O)O[Si](C)(C)C(C)(C)C)CCC1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3598.1	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,3TBDMS,isomer #10	CC/C=C/CC1C(CC(=O)O)CCC1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3593.6	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,3TBDMS,isomer #2	CC/C=C/CC1C(CC(=O)O[Si](C)(C)C(C)(C)C)CCC1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3588.7	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,3TBDMS,isomer #3	CC/C=C/CC1C(CC(=O)O[Si](C)(C)C(C)(C)C)CCC1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3583.6	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,3TBDMS,isomer #4	CC/C=C/CC1C(CC(=O)O[Si](C)(C)C(C)(C)C)CCC1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3586.2	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,3TBDMS,isomer #5	CC/C=C/CC1C(CC(=O)O[Si](C)(C)C(C)(C)C)CCC1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3585.6	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,3TBDMS,isomer #6	CC/C=C/CC1C(CC(=O)O[Si](C)(C)C(C)(C)C)CCC1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3583.7	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,3TBDMS,isomer #7	CC/C=C/CC1C(CC(=O)O)CCC1OC1OC(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	3604.8	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,3TBDMS,isomer #8	CC/C=C/CC1C(CC(=O)O)CCC1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3608.8	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,3TBDMS,isomer #9	CC/C=C/CC1C(CC(=O)O)CCC1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3599.2	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,4TBDMS,isomer #1	CC/C=C/CC1C(CC(=O)O[Si](C)(C)C(C)(C)C)CCC1OC1OC(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	3745.5	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,4TBDMS,isomer #2	CC/C=C/CC1C(CC(=O)O[Si](C)(C)C(C)(C)C)CCC1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3759.1	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,4TBDMS,isomer #3	CC/C=C/CC1C(CC(=O)O[Si](C)(C)C(C)(C)C)CCC1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3741.5	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,4TBDMS,isomer #4	CC/C=C/CC1C(CC(=O)O[Si](C)(C)C(C)(C)C)CCC1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3700.0	Semi standard non polar	33892256
6-Epi-7-isocucurbic acid glucoside,4TBDMS,isomer #5	CC/C=C/CC1C(CC(=O)O)CCC1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3764.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Epi-7-isocucurbic acid glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bt9-9526000000-b5158ff0e2f2ad3f080d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Epi-7-isocucurbic acid glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-0002-4262159000-d73e7e1c5623cc0dc33d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Epi-7-isocucurbic acid glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Epi-7-isocucurbic acid glucoside 10V, Positive-QTOF	splash10-06vj-1938000000-f6421abe1fec6fe87bb1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Epi-7-isocucurbic acid glucoside 20V, Positive-QTOF	splash10-02ta-1921000000-2b276a32233f4c2d49cd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Epi-7-isocucurbic acid glucoside 40V, Positive-QTOF	splash10-0gb9-6910000000-b76efd5af1d21d82f3a7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Epi-7-isocucurbic acid glucoside 10V, Negative-QTOF	splash10-0229-1549000000-778399f1477fff21fe62	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Epi-7-isocucurbic acid glucoside 20V, Negative-QTOF	splash10-03di-2963000000-b805441bc0dc25edf61f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Epi-7-isocucurbic acid glucoside 40V, Negative-QTOF	splash10-0903-7940000000-c7e68c7a39e8024d64a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Epi-7-isocucurbic acid glucoside 10V, Negative-QTOF	splash10-00di-0009000000-496faa59d2fa50d2cf8e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Epi-7-isocucurbic acid glucoside 20V, Negative-QTOF	splash10-05fr-4129000000-fd915bc5b1c961bca3de	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Epi-7-isocucurbic acid glucoside 40V, Negative-QTOF	splash10-052f-9511000000-f9613e68e8e4b36691b2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Epi-7-isocucurbic acid glucoside 10V, Positive-QTOF	splash10-002k-0901000000-36b8c0695ccebbf1f93f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Epi-7-isocucurbic acid glucoside 20V, Positive-QTOF	splash10-0kej-0901000000-31d46c6be3f2a17f166f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Epi-7-isocucurbic acid glucoside 40V, Positive-QTOF	splash10-0fbc-9121000000-ffd8873141692e176e96	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000989

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750903

PDB ID

Not Available

ChEBI ID

168143

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 6-Epi-7-isocucurbic acid glucoside (HMDB0029782)

MOL for HMDB0029782 (6-Epi-7-isocucurbic acid glucoside)

3D MOL for HMDB0029782 (6-Epi-7-isocucurbic acid glucoside)

3D SDF for HMDB0029782 (6-Epi-7-isocucurbic acid glucoside)

3D-SDF for HMDB0029782 (6-Epi-7-isocucurbic acid glucoside)

PDB for HMDB0029782 (6-Epi-7-isocucurbic acid glucoside)

3D PDB for HMDB0029782 (6-Epi-7-isocucurbic acid glucoside)

SMILES for HMDB0029782 (6-Epi-7-isocucurbic acid glucoside)

INCHI for HMDB0029782 (6-Epi-7-isocucurbic acid glucoside)

Structure for HMDB0029782 (6-Epi-7-isocucurbic acid glucoside)

3D Structure for HMDB0029782 (6-Epi-7-isocucurbic acid glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra