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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:32:33 UTC

Update Date

2022-03-07 02:52:17 UTC

HMDB ID

HMDB0029772

Secondary Accession Numbers

HMDB29772

Metabolite Identification

Common Name

Corchoionol C 9-glucoside

Description

Corchoionol C 9-glucoside belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review a small amount of articles have been published on Corchoionol C 9-glucoside.

Structure

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


  Mrv0541 02241211502D          

 27 28  0  0  0  0            999 V2000
   -3.2134   -1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134   -2.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283   -2.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -2.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -2.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -2.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294   -0.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680   -0.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3593   -1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538   -0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674   -1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538   -0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822   -0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538    1.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    2.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    1.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283    0.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0029772
     RDKit          3D
Corchoionol C 9-glucoside
 57 58  0  0  0  0  0  0  0  0999 V2000
    3.5655   -2.7492    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888   -1.3487    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2759   -1.0673    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6870    0.3272    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8544    0.6085    0.6786 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7599    1.4493   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4128    0.8993   -0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5489    0.4551   -1.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    2.0469   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613   -0.2277    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3026    0.1996    1.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717   -0.7162    0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557   -0.6998    1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402   -1.1928    1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035   -2.5182    1.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5832   -0.2948    1.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4922    0.0672    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7662   -0.2544    1.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6120   -0.2402   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8656   -0.9888    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7963   -1.0506   -0.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908    1.2095   -0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5594    1.8244    0.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750    1.8683   -0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841    1.4958   -1.9639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4905    1.5472    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697    1.9246   -0.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.4609    0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5626   -2.9619   -1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5854   -2.9653    0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9956   -1.8307   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1763    2.0984   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037    2.0368    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6871   -0.1010   -2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4558   -0.1644   -2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7212    1.3760   -2.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100    3.0074   -0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465    1.8685    0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575    2.2217   -1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7169    0.9918    1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936   -1.1146   -0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0276   -0.3012    2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8834   -1.3837    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823   -2.9853    1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551   -2.3091    2.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301   -3.1840    1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713   -0.4489   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1186   -0.6921   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2621   -0.5544    1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5554   -2.0284    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2921   -1.9307   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5339    1.2823   -1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0645    2.5940    1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7515    2.9719   -0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628    0.5836   -2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951    2.1180    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003    2.6921   -0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 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  2  1  0
 26 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  6 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
 17 47  1  0
 19 48  1  0
 20 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
 27 57  1  0
M  END


  Mrv0541 02241211502D          

 27 28  0  0  0  0            999 V2000
   -3.2134   -1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134   -2.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283   -2.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -2.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -2.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -2.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294   -0.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680   -0.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3593   -1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538   -0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674   -1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538   -0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822   -0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538    1.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    2.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    1.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283    0.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029772

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+

> <INCHI_KEY>
SWYRVCGNMNAFEK-AATRIKPKSA-N

> <FORMULA>
C19H30O8

> <MOLECULAR_WEIGHT>
386.4367

> <EXACT_MASS>
386.194067936

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
40.529092222576296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
-0.3518366106666663

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.017420338021633

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.183449896937358

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083681947405

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
97.34049999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029772
     RDKit          3D
Corchoionol C 9-glucoside
 57 58  0  0  0  0  0  0  0  0999 V2000
    3.5655   -2.7492    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888   -1.3487    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2759   -1.0673    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6870    0.3272    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8544    0.6085    0.6786 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7599    1.4493   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4128    0.8993   -0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5489    0.4551   -1.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    2.0469   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613   -0.2277    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3026    0.1996    1.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717   -0.7162    0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557   -0.6998    1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402   -1.1928    1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035   -2.5182    1.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5832   -0.2948    1.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4922    0.0672    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7662   -0.2544    1.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6120   -0.2402   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8656   -0.9888    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7963   -1.0506   -0.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908    1.2095   -0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5594    1.8244    0.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750    1.8683   -0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841    1.4958   -1.9639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4905    1.5472    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697    1.9246   -0.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.4609    0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5626   -2.9619   -1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5854   -2.9653    0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9956   -1.8307   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1763    2.0984   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037    2.0368    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6871   -0.1010   -2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4558   -0.1644   -2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7212    1.3760   -2.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100    3.0074   -0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465    1.8685    0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575    2.2217   -1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7169    0.9918    1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936   -1.1146   -0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0276   -0.3012    2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8834   -1.3837    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823   -2.9853    1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551   -2.3091    2.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301   -3.1840    1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713   -0.4489   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1186   -0.6921   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2621   -0.5544    1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5554   -2.0284    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2921   -1.9307   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5339    1.2823   -1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0645    2.5940    1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7515    2.9719   -0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628    0.5836   -2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951    2.1180    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003    2.6921   -0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 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  2  1  0
 26 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  6 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
 17 47  1  0
 19 48  1  0
 20 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
 27 57  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      -5.998  -2.313   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.998  -3.853   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -7.333  -4.623   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -4.667  -4.623   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.335  -3.853   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.000  -4.623   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.655  -0.363   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.667  -1.543   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.674  -0.363   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.335  -2.313   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.000  -1.543   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.671  -2.313   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.660  -1.543   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.992  -2.313   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.660  -0.006   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.000  -3.083   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.992   0.763   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.327  -0.006   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.667   0.763   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.667   2.306   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.327   3.083   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.992   2.306   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.660   3.083   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.327   4.623   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.001   3.083   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.001  -0.006   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.333   0.763   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    1    7    9   10                                             
CONECT    9    8                                                            
CONECT   10    5    8   11   16                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   17                                                       
CONECT   16   10                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22   24                                                  
CONECT   22   17   21   23                                                  
CONECT   23   22                                                            
CONECT   24   21                                                            
CONECT   25   20                                                            
CONECT   26   19   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0029772
HETATM    1  C1  UNL     1       3.566  -2.749   0.047  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.989  -1.349   0.207  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.276  -1.067   0.115  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.687   0.327   0.275  1.00  0.00           C  
HETATM    5  O1  UNL     1       6.854   0.609   0.679  1.00  0.00           O  
HETATM    6  C5  UNL     1       4.760   1.449  -0.026  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.413   0.899  -0.449  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.549   0.455  -1.891  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.416   2.047  -0.360  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.061  -0.228   0.466  1.00  0.00           C  
HETATM   11  O2  UNL     1       3.303   0.200   1.781  1.00  0.00           O  
HETATM   12  C10 UNL     1       1.672  -0.716   0.307  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.756  -0.700   1.253  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.640  -1.193   1.086  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.704  -2.518   1.856  1.00  0.00           C  
HETATM   16  O3  UNL     1      -1.583  -0.295   1.567  1.00  0.00           O  
HETATM   17  C14 UNL     1      -2.492   0.067   0.607  1.00  0.00           C  
HETATM   18  O4  UNL     1      -3.766  -0.254   1.077  1.00  0.00           O  
HETATM   19  C15 UNL     1      -4.612  -0.240  -0.035  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.866  -0.989   0.352  1.00  0.00           C  
HETATM   21  O5  UNL     1      -6.796  -1.051  -0.667  1.00  0.00           O  
HETATM   22  C17 UNL     1      -4.891   1.209  -0.355  1.00  0.00           C  
HETATM   23  O6  UNL     1      -5.559   1.824   0.694  1.00  0.00           O  
HETATM   24  C18 UNL     1      -3.575   1.868  -0.671  1.00  0.00           C  
HETATM   25  O7  UNL     1      -3.184   1.496  -1.964  1.00  0.00           O  
HETATM   26  C19 UNL     1      -2.490   1.547   0.306  1.00  0.00           C  
HETATM   27  O8  UNL     1      -1.270   1.925  -0.296  1.00  0.00           O  
HETATM   28  H1  UNL     1       4.287  -3.461   0.499  1.00  0.00           H  
HETATM   29  H2  UNL     1       3.563  -2.962  -1.057  1.00  0.00           H  
HETATM   30  H3  UNL     1       2.585  -2.965   0.505  1.00  0.00           H  
HETATM   31  H4  UNL     1       5.996  -1.831  -0.070  1.00  0.00           H  
HETATM   32  H5  UNL     1       5.176   2.098  -0.824  1.00  0.00           H  
HETATM   33  H6  UNL     1       4.604   2.037   0.901  1.00  0.00           H  
HETATM   34  H7  UNL     1       2.687  -0.101  -2.263  1.00  0.00           H  
HETATM   35  H8  UNL     1       4.456  -0.164  -2.027  1.00  0.00           H  
HETATM   36  H9  UNL     1       3.721   1.376  -2.504  1.00  0.00           H  
HETATM   37  H10 UNL     1       2.910   3.007  -0.105  1.00  0.00           H  
HETATM   38  H11 UNL     1       1.646   1.869   0.403  1.00  0.00           H  
HETATM   39  H12 UNL     1       1.958   2.222  -1.376  1.00  0.00           H  
HETATM   40  H13 UNL     1       2.717   0.992   1.971  1.00  0.00           H  
HETATM   41  H14 UNL     1       1.394  -1.115  -0.657  1.00  0.00           H  
HETATM   42  H15 UNL     1       1.028  -0.301   2.223  1.00  0.00           H  
HETATM   43  H16 UNL     1      -0.883  -1.384   0.016  1.00  0.00           H  
HETATM   44  H17 UNL     1      -1.682  -2.985   1.786  1.00  0.00           H  
HETATM   45  H18 UNL     1      -0.355  -2.309   2.887  1.00  0.00           H  
HETATM   46  H19 UNL     1       0.030  -3.184   1.363  1.00  0.00           H  
HETATM   47  H20 UNL     1      -2.271  -0.449  -0.369  1.00  0.00           H  
HETATM   48  H21 UNL     1      -4.119  -0.692  -0.907  1.00  0.00           H  
HETATM   49  H22 UNL     1      -6.262  -0.554   1.290  1.00  0.00           H  
HETATM   50  H23 UNL     1      -5.555  -2.028   0.595  1.00  0.00           H  
HETATM   51  H24 UNL     1      -7.292  -1.931  -0.650  1.00  0.00           H  
HETATM   52  H25 UNL     1      -5.534   1.282  -1.254  1.00  0.00           H  
HETATM   53  H26 UNL     1      -5.065   2.594   1.054  1.00  0.00           H  
HETATM   54  H27 UNL     1      -3.751   2.972  -0.707  1.00  0.00           H  
HETATM   55  H28 UNL     1      -2.863   0.584  -2.028  1.00  0.00           H  
HETATM   56  H29 UNL     1      -2.595   2.118   1.240  1.00  0.00           H  
HETATM   57  H30 UNL     1      -1.400   2.692  -0.920  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3   10
CONECT    3    4   31
CONECT    4    5    5    6
CONECT    6    7   32   33
CONECT    7    8    9   10
CONECT    8   34   35   36
CONECT    9   37   38   39
CONECT   10   11   12
CONECT   11   40
CONECT   12   13   13   41
CONECT   13   14   42
CONECT   14   15   16   43
CONECT   15   44   45   46
CONECT   16   17
CONECT   17   18   26   47
CONECT   18   19
CONECT   19   20   22   48
CONECT   20   21   49   50
CONECT   21   51
CONECT   22   23   24   52
CONECT   23   53
CONECT   24   25   26   54
CONECT   25   55
CONECT   26   27   56
CONECT   27   57
END

HMDB0029772
     RDKit          3D
Corchoionol C 9-glucoside
 57 58  0  0  0  0  0  0  0  0999 V2000
    3.5655   -2.7492    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888   -1.3487    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2759   -1.0673    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6870    0.3272    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8544    0.6085    0.6786 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7599    1.4493   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4128    0.8993   -0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5489    0.4551   -1.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    2.0469   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613   -0.2277    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3026    0.1996    1.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717   -0.7162    0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557   -0.6998    1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402   -1.1928    1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035   -2.5182    1.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5832   -0.2948    1.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4922    0.0672    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7662   -0.2544    1.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6120   -0.2402   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8656   -0.9888    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7963   -1.0506   -0.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908    1.2095   -0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5594    1.8244    0.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750    1.8683   -0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841    1.4958   -1.9639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4905    1.5472    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697    1.9246   -0.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.4609    0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5626   -2.9619   -1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5854   -2.9653    0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9956   -1.8307   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1763    2.0984   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037    2.0368    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6871   -0.1010   -2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4558   -0.1644   -2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7212    1.3760   -2.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100    3.0074   -0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465    1.8685    0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575    2.2217   -1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7169    0.9918    1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936   -1.1146   -0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0276   -0.3012    2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8834   -1.3837    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823   -2.9853    1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551   -2.3091    2.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301   -3.1840    1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713   -0.4489   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1186   -0.6921   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2621   -0.5544    1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5554   -2.0284    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2921   -1.9307   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5339    1.2823   -1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0645    2.5940    1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7515    2.9719   -0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628    0.5836   -2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951    2.1180    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003    2.6921   -0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 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  2  1  0
 26 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  6 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
 17 47  1  0
 19 48  1  0
 20 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
 27 57  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Corchoionoside C	HMDB

Chemical Formula

C₁₉H₃₀O₈

Average Molecular Weight

386.4367

Monoisotopic Molecular Weight

386.194067936

IUPAC Name

4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one

Traditional Name

4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one

CAS Registry Number

Not Available

SMILES

CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C

InChI Identifier

InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+

InChI Key

SWYRVCGNMNAFEK-AATRIKPKSA-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
Cyclofarsesane sesquiterpenoid
Megastigmane sesquiterpenoid
Sesquiterpenoid
Ionone derivative
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Cyclohexenone
Monosaccharide
Oxane
Tertiary alcohol
Ketone
Cyclic ketone
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Source

Exogenous

Exogenous (HMDB: HMDB0029772)

Capers (FooDB: FOOD00039)

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Endogenous (HMDB: HMDB0029772)

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
Water Solubility	2.97 g/L	ALOGPS
logP	-0.3	ALOGPS
logP	-0.35	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	97.34 m³·mol⁻¹	ChemAxon
Polarizability	40.53 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]+	188.814	31661259
DarkChem	[M-H]-	188.134	31661259
DeepCCS	[M+H]+	196.607	30932474
DeepCCS	[M-H]-	194.249	30932474
DeepCCS	[M-2H]-	228.497	30932474
DeepCCS	[M+Na]+	203.806	30932474
AllCCS	[M+H]+	195.3	32859911
AllCCS	[M+H-H2O]+	192.8	32859911
AllCCS	[M+NH4]+	197.7	32859911
AllCCS	[M+Na]+	198.4	32859911
AllCCS	[M-H]-	191.5	32859911
AllCCS	[M+Na-2H]-	192.4	32859911
AllCCS	[M+HCOO]-	193.5	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.	2.82 minutes	32390414
Predicted by Siyang on May 30, 2022	10.3791 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.36 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	153.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1646.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	183.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	90.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	163.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	58.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	315.0 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	331.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	143.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	685.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	219.4 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	934.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	212.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	213.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	299.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	254.8 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	15.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Corchoionol C 9-glucoside	CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C	4456.6	Standard polar	33892256
Corchoionol C 9-glucoside	CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C	2827.5	Standard non polar	33892256
Corchoionol C 9-glucoside	CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C	3075.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Corchoionol C 9-glucoside,1TMS,isomer #1	CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3066.5	Semi standard non polar	33892256
Corchoionol C 9-glucoside,1TMS,isomer #2	CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3060.5	Semi standard non polar	33892256
Corchoionol C 9-glucoside,1TMS,isomer #3	CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3050.9	Semi standard non polar	33892256
Corchoionol C 9-glucoside,1TMS,isomer #4	CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3051.5	Semi standard non polar	33892256
Corchoionol C 9-glucoside,1TMS,isomer #5	CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)OC1OC(CO)C(O)C(O)C1O)O[Si](C)(C)C	3118.2	Semi standard non polar	33892256
Corchoionol C 9-glucoside,1TMS,isomer #6	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO)C(O)C(O)C1O	3053.8	Semi standard non polar	33892256
Corchoionol C 9-glucoside,2TMS,isomer #1	CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C	3040.6	Semi standard non polar	33892256
Corchoionol C 9-glucoside,2TMS,isomer #10	CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	3043.9	Semi standard non polar	33892256
Corchoionol C 9-glucoside,2TMS,isomer #11	CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3011.9	Semi standard non polar	33892256
Corchoionol C 9-glucoside,2TMS,isomer #12	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2947.8	Semi standard non polar	33892256
Corchoionol C 9-glucoside,2TMS,isomer #13	CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	3043.9	Semi standard non polar	33892256
Corchoionol C 9-glucoside,2TMS,isomer #14	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2962.2	Semi standard non polar	33892256
Corchoionol C 9-glucoside,2TMS,isomer #15	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(/C=C/C(C)OC1OC(CO)C(O)C(O)C1O)O[Si](C)(C)C	3034.2	Semi standard non polar	33892256
Corchoionol C 9-glucoside,2TMS,isomer #2	CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3007.7	Semi standard non polar	33892256
Corchoionol C 9-glucoside,2TMS,isomer #3	CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2998.1	Semi standard non polar	33892256
Corchoionol C 9-glucoside,2TMS,isomer #4	CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2996.2	Semi standard non polar	33892256
Corchoionol C 9-glucoside,2TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2960.8	Semi standard non polar	33892256
Corchoionol C 9-glucoside,2TMS,isomer #6	CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	3056.9	Semi standard non polar	33892256
Corchoionol C 9-glucoside,2TMS,isomer #7	CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3004.3	Semi standard non polar	33892256
Corchoionol C 9-glucoside,2TMS,isomer #8	CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2995.3	Semi standard non polar	33892256
Corchoionol C 9-glucoside,2TMS,isomer #9	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2972.4	Semi standard non polar	33892256
Corchoionol C 9-glucoside,3TMS,isomer #1	CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	2975.8	Semi standard non polar	33892256
Corchoionol C 9-glucoside,3TMS,isomer #10	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2870.9	Semi standard non polar	33892256
Corchoionol C 9-glucoside,3TMS,isomer #11	CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	2975.1	Semi standard non polar	33892256
Corchoionol C 9-glucoside,3TMS,isomer #12	CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	2975.2	Semi standard non polar	33892256
Corchoionol C 9-glucoside,3TMS,isomer #13	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(/C=C/C(C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	2945.9	Semi standard non polar	33892256
Corchoionol C 9-glucoside,3TMS,isomer #14	CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2946.3	Semi standard non polar	33892256
Corchoionol C 9-glucoside,3TMS,isomer #15	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2868.0	Semi standard non polar	33892256
Corchoionol C 9-glucoside,3TMS,isomer #16	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2875.2	Semi standard non polar	33892256
Corchoionol C 9-glucoside,3TMS,isomer #17	CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2975.3	Semi standard non polar	33892256
Corchoionol C 9-glucoside,3TMS,isomer #18	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(/C=C/C(C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	2904.3	Semi standard non polar	33892256
Corchoionol C 9-glucoside,3TMS,isomer #19	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2869.8	Semi standard non polar	33892256
Corchoionol C 9-glucoside,3TMS,isomer #2	CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	2959.4	Semi standard non polar	33892256
Corchoionol C 9-glucoside,3TMS,isomer #20	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(/C=C/C(C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	2928.7	Semi standard non polar	33892256
Corchoionol C 9-glucoside,3TMS,isomer #3	CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	2963.1	Semi standard non polar	33892256
Corchoionol C 9-glucoside,3TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(/C=C/C(C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C	2907.6	Semi standard non polar	33892256
Corchoionol C 9-glucoside,3TMS,isomer #5	CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2938.4	Semi standard non polar	33892256
Corchoionol C 9-glucoside,3TMS,isomer #6	CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2935.1	Semi standard non polar	33892256
Corchoionol C 9-glucoside,3TMS,isomer #7	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2876.0	Semi standard non polar	33892256
Corchoionol C 9-glucoside,3TMS,isomer #8	CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2935.5	Semi standard non polar	33892256
Corchoionol C 9-glucoside,3TMS,isomer #9	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2842.4	Semi standard non polar	33892256
Corchoionol C 9-glucoside,4TMS,isomer #1	CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	2917.8	Semi standard non polar	33892256
Corchoionol C 9-glucoside,4TMS,isomer #10	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2802.4	Semi standard non polar	33892256
Corchoionol C 9-glucoside,4TMS,isomer #11	CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2902.8	Semi standard non polar	33892256
Corchoionol C 9-glucoside,4TMS,isomer #12	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(/C=C/C(C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	2838.7	Semi standard non polar	33892256
Corchoionol C 9-glucoside,4TMS,isomer #13	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(/C=C/C(C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	2855.8	Semi standard non polar	33892256
Corchoionol C 9-glucoside,4TMS,isomer #14	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2810.8	Semi standard non polar	33892256
Corchoionol C 9-glucoside,4TMS,isomer #15	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(/C=C/C(C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2820.0	Semi standard non polar	33892256
Corchoionol C 9-glucoside,4TMS,isomer #2	CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	2915.5	Semi standard non polar	33892256
Corchoionol C 9-glucoside,4TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(/C=C/C(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	2846.8	Semi standard non polar	33892256
Corchoionol C 9-glucoside,4TMS,isomer #4	CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2895.4	Semi standard non polar	33892256
Corchoionol C 9-glucoside,4TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(/C=C/C(C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	2816.0	Semi standard non polar	33892256
Corchoionol C 9-glucoside,4TMS,isomer #6	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(/C=C/C(C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	2824.9	Semi standard non polar	33892256
Corchoionol C 9-glucoside,4TMS,isomer #7	CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2898.5	Semi standard non polar	33892256
Corchoionol C 9-glucoside,4TMS,isomer #8	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2816.5	Semi standard non polar	33892256
Corchoionol C 9-glucoside,4TMS,isomer #9	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2818.8	Semi standard non polar	33892256
Corchoionol C 9-glucoside,5TMS,isomer #1	CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2848.8	Semi standard non polar	33892256
Corchoionol C 9-glucoside,5TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(/C=C/C(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	2802.0	Semi standard non polar	33892256
Corchoionol C 9-glucoside,5TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(/C=C/C(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	2794.0	Semi standard non polar	33892256
Corchoionol C 9-glucoside,5TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(/C=C/C(C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2774.2	Semi standard non polar	33892256
Corchoionol C 9-glucoside,5TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2777.8	Semi standard non polar	33892256
Corchoionol C 9-glucoside,5TMS,isomer #6	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(/C=C/C(C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2776.1	Semi standard non polar	33892256
Corchoionol C 9-glucoside,6TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(/C=C/C(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2761.9	Semi standard non polar	33892256
Corchoionol C 9-glucoside,6TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(/C=C/C(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	3096.3	Standard non polar	33892256
Corchoionol C 9-glucoside,1TBDMS,isomer #1	CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3301.4	Semi standard non polar	33892256
Corchoionol C 9-glucoside,1TBDMS,isomer #2	CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3310.9	Semi standard non polar	33892256
Corchoionol C 9-glucoside,1TBDMS,isomer #3	CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3290.1	Semi standard non polar	33892256
Corchoionol C 9-glucoside,1TBDMS,isomer #4	CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3295.1	Semi standard non polar	33892256
Corchoionol C 9-glucoside,1TBDMS,isomer #5	CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)OC1OC(CO)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C	3363.4	Semi standard non polar	33892256
Corchoionol C 9-glucoside,1TBDMS,isomer #6	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO)C(O)C(O)C1O	3280.9	Semi standard non polar	33892256
Corchoionol C 9-glucoside,2TBDMS,isomer #1	CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C	3500.3	Semi standard non polar	33892256
Corchoionol C 9-glucoside,2TBDMS,isomer #10	CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	3506.4	Semi standard non polar	33892256
Corchoionol C 9-glucoside,2TBDMS,isomer #11	CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3465.3	Semi standard non polar	33892256
Corchoionol C 9-glucoside,2TBDMS,isomer #12	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3387.1	Semi standard non polar	33892256
Corchoionol C 9-glucoside,2TBDMS,isomer #13	CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3506.8	Semi standard non polar	33892256
Corchoionol C 9-glucoside,2TBDMS,isomer #14	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3402.5	Semi standard non polar	33892256
Corchoionol C 9-glucoside,2TBDMS,isomer #15	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(/C=C/C(C)OC1OC(CO)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C	3510.2	Semi standard non polar	33892256
Corchoionol C 9-glucoside,2TBDMS,isomer #2	CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3468.7	Semi standard non polar	33892256
Corchoionol C 9-glucoside,2TBDMS,isomer #3	CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3463.1	Semi standard non polar	33892256
Corchoionol C 9-glucoside,2TBDMS,isomer #4	CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3456.4	Semi standard non polar	33892256
Corchoionol C 9-glucoside,2TBDMS,isomer #5	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3408.6	Semi standard non polar	33892256
Corchoionol C 9-glucoside,2TBDMS,isomer #6	CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C	3527.6	Semi standard non polar	33892256
Corchoionol C 9-glucoside,2TBDMS,isomer #7	CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3460.9	Semi standard non polar	33892256
Corchoionol C 9-glucoside,2TBDMS,isomer #8	CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3457.4	Semi standard non polar	33892256
Corchoionol C 9-glucoside,2TBDMS,isomer #9	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3416.6	Semi standard non polar	33892256
Corchoionol C 9-glucoside,3TBDMS,isomer #1	CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C	3664.7	Semi standard non polar	33892256
Corchoionol C 9-glucoside,3TBDMS,isomer #10	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3495.7	Semi standard non polar	33892256
Corchoionol C 9-glucoside,3TBDMS,isomer #11	CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	3666.6	Semi standard non polar	33892256
Corchoionol C 9-glucoside,3TBDMS,isomer #12	CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3661.3	Semi standard non polar	33892256
Corchoionol C 9-glucoside,3TBDMS,isomer #13	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(/C=C/C(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C	3602.9	Semi standard non polar	33892256
Corchoionol C 9-glucoside,3TBDMS,isomer #14	CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3630.2	Semi standard non polar	33892256
Corchoionol C 9-glucoside,3TBDMS,isomer #15	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3511.4	Semi standard non polar	33892256
Corchoionol C 9-glucoside,3TBDMS,isomer #16	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3510.0	Semi standard non polar	33892256
Corchoionol C 9-glucoside,3TBDMS,isomer #17	CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3663.0	Semi standard non polar	33892256
Corchoionol C 9-glucoside,3TBDMS,isomer #18	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(/C=C/C(C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	3594.2	Semi standard non polar	33892256
Corchoionol C 9-glucoside,3TBDMS,isomer #19	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3507.3	Semi standard non polar	33892256
Corchoionol C 9-glucoside,3TBDMS,isomer #2	CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	3661.8	Semi standard non polar	33892256
Corchoionol C 9-glucoside,3TBDMS,isomer #20	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(/C=C/C(C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3594.9	Semi standard non polar	33892256
Corchoionol C 9-glucoside,3TBDMS,isomer #3	CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3651.0	Semi standard non polar	33892256
Corchoionol C 9-glucoside,3TBDMS,isomer #4	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(/C=C/C(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C	3567.5	Semi standard non polar	33892256
Corchoionol C 9-glucoside,3TBDMS,isomer #5	CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3636.1	Semi standard non polar	33892256
Corchoionol C 9-glucoside,3TBDMS,isomer #6	CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3633.5	Semi standard non polar	33892256
Corchoionol C 9-glucoside,3TBDMS,isomer #7	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3512.9	Semi standard non polar	33892256
Corchoionol C 9-glucoside,3TBDMS,isomer #8	CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3633.7	Semi standard non polar	33892256
Corchoionol C 9-glucoside,3TBDMS,isomer #9	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3497.7	Semi standard non polar	33892256
Corchoionol C 9-glucoside,4TBDMS,isomer #1	CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	3811.3	Semi standard non polar	33892256
Corchoionol C 9-glucoside,4TBDMS,isomer #10	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3620.5	Semi standard non polar	33892256
Corchoionol C 9-glucoside,4TBDMS,isomer #11	CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3805.4	Semi standard non polar	33892256
Corchoionol C 9-glucoside,4TBDMS,isomer #12	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(/C=C/C(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	3677.6	Semi standard non polar	33892256
Corchoionol C 9-glucoside,4TBDMS,isomer #13	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(/C=C/C(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3673.3	Semi standard non polar	33892256
Corchoionol C 9-glucoside,4TBDMS,isomer #14	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3614.3	Semi standard non polar	33892256
Corchoionol C 9-glucoside,4TBDMS,isomer #15	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(/C=C/C(C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3676.4	Semi standard non polar	33892256
Corchoionol C 9-glucoside,4TBDMS,isomer #2	CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3800.6	Semi standard non polar	33892256
Corchoionol C 9-glucoside,4TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(/C=C/C(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C	3661.2	Semi standard non polar	33892256
Corchoionol C 9-glucoside,4TBDMS,isomer #4	CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3800.5	Semi standard non polar	33892256
Corchoionol C 9-glucoside,4TBDMS,isomer #5	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(/C=C/C(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	3675.1	Semi standard non polar	33892256
Corchoionol C 9-glucoside,4TBDMS,isomer #6	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(/C=C/C(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3646.0	Semi standard non polar	33892256
Corchoionol C 9-glucoside,4TBDMS,isomer #7	CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3800.8	Semi standard non polar	33892256
Corchoionol C 9-glucoside,4TBDMS,isomer #8	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3631.4	Semi standard non polar	33892256
Corchoionol C 9-glucoside,4TBDMS,isomer #9	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3618.0	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 - Corchoionol C 9-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0q29-9616000000-2ef4038a05ff1b2b1edb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchoionol C 9-glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-0bvi-1262019000-082173ab0b1dc17449c1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchoionol C 9-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchoionol C 9-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 - Corchoionol C 9-glucoside 10V, Positive-QTOF	splash10-0ar9-1197000000-b33b4fb5c119b397abac	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoionol C 9-glucoside 20V, Positive-QTOF	splash10-0a6r-2490000000-5278039510b85d54c7b7	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoionol C 9-glucoside 40V, Positive-QTOF	splash10-0a4i-9560000000-6214e1e95286b874b0b7	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoionol C 9-glucoside 10V, Negative-QTOF	splash10-0079-2589000000-fad4efa9951fce64ecd9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoionol C 9-glucoside 20V, Negative-QTOF	splash10-00di-3492000000-9c4b1032d4db2fbd14a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoionol C 9-glucoside 40V, Negative-QTOF	splash10-0ab9-8590000000-d4f45760fa355ff633f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoionol C 9-glucoside 10V, Positive-QTOF	splash10-0ap0-0779000000-bd14077783cb3b078414	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoionol C 9-glucoside 20V, Positive-QTOF	splash10-0a4i-3692000000-8c6c2a920a19ee1b6aba	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoionol C 9-glucoside 40V, Positive-QTOF	splash10-0aou-9180000000-24c6b15560f5f879e502	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoionol C 9-glucoside 10V, Negative-QTOF	splash10-000i-0019000000-4621e5633984e7887af7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoionol C 9-glucoside 20V, Negative-QTOF	splash10-0f79-7967000000-e7b40744d8bbb8f0d4b4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoionol C 9-glucoside 40V, Negative-QTOF	splash10-05fr-6190000000-15b2550a8b0751b8ac50	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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

FDB000979

KNApSAcK ID

C00032855

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

13857517

PDB ID

Not Available

ChEBI ID

168230

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 Corchoionol C 9-glucoside (HMDB0029772)

MOL for HMDB0029772 (Corchoionol C 9-glucoside)

3D MOL for HMDB0029772 (Corchoionol C 9-glucoside)

3D SDF for HMDB0029772 (Corchoionol C 9-glucoside)

3D-SDF for HMDB0029772 (Corchoionol C 9-glucoside)

PDB for HMDB0029772 (Corchoionol C 9-glucoside)

3D PDB for HMDB0029772 (Corchoionol C 9-glucoside)

SMILES for HMDB0029772 (Corchoionol C 9-glucoside)

INCHI for HMDB0029772 (Corchoionol C 9-glucoside)

Structure for HMDB0029772 (Corchoionol C 9-glucoside)

3D Structure for HMDB0029772 (Corchoionol C 9-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra