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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:16:36 UTC

Update Date

2022-03-07 02:56:42 UTC

HMDB ID

HMDB0040701

Secondary Accession Numbers

HMDB40701

Metabolite Identification

Common Name

9-Hydroxy-7-megastigmen-3-one glucoside

Description

9-Hydroxy-7-megastigmen-3-one 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 9-Hydroxy-7-megastigmen-3-one glucoside.

Structure

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


  Mrv0541 05061312032D          

 26 27  0  0  0  0            999 V2000
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448    6.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842    6.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
 10  1  1  0  0  0  0
 10  7  1  0  0  0  0
 11  2  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  1  0  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
 19  8  1  0  0  0  0
 19 13  1  0  0  0  0
 20  9  1  0  0  0  0
 21 12  2  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 11  1  0  0  0  0
 25 18  1  0  0  0  0
 26 14  1  0  0  0  0
 26 18  1  0  0  0  0
M  END

HMDB0040701
     RDKit          3D
9-Hydroxy-7-megastigmen-3-one glucoside
 58 59  0  0  0  0  0  0  0  0999 V2000
    0.6230    2.7748   -1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551    1.6468   -0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787    1.4412    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763    0.4348   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7925    0.2802    0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8868   -1.0309    1.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626   -1.3143    2.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1516   -0.9784    2.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0301    0.1564    1.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6475    0.7890    2.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2033    0.5728    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323    0.2780   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940   -1.0380   -1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7698    1.3537   -1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467    0.4730   -1.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2945    0.1089   -0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4068    0.0531   -1.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5272    0.1924   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7974    0.2715   -1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9882   -0.8732   -2.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6727   -0.8494    0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3638   -1.9814    0.1893 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4012   -1.2957    1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0906   -0.4080    2.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118   -1.2366    0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749   -2.2935   -0.6019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1965    3.4842   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192    2.3808   -2.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744    3.3508   -1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    1.9733    0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9964    2.1802    0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697   -0.3028   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9641    1.0897    1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9969   -1.8655    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9217   -0.4777    2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1100   -2.2308    1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610   -1.5664    3.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7098   -1.9529    2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8469   -0.7974    3.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0866    0.0753   -0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3313    1.6885    0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6832   -1.7786   -0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1235   -1.4462   -1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6947   -0.8329   -2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415    2.3813   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8761    1.2409   -2.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6538    1.2849   -2.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5452    0.8427    0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292    1.1942    0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8143    1.1877   -1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6563    0.3485   -0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1971   -0.5925   -2.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3098   -0.4053    1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648   -2.4519    1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019   -2.3267    1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184    0.2649    2.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863   -1.3065    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848   -2.1609   -1.0077 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
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  2 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
 12  5  1  0
 25 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 11 40  1  0
 11 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
M  END


  Mrv0541 05061312032D          

 26 27  0  0  0  0            999 V2000
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448    6.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842    6.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
 10  1  1  0  0  0  0
 10  7  1  0  0  0  0
 11  2  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  1  0  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
 19  8  1  0  0  0  0
 19 13  1  0  0  0  0
 20  9  1  0  0  0  0
 21 12  2  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 11  1  0  0  0  0
 25 18  1  0  0  0  0
 26 14  1  0  0  0  0
 26 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040701

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1C(C)CC(=O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-6,10-11,13-18,20,22-24H,7-9H2,1-4H3/b6-5+

> <INCHI_KEY>
NLPBBNGDXNHAJP-AATRIKPKSA-N

> <FORMULA>
C19H32O7

> <MOLECULAR_WEIGHT>
372.4532

> <EXACT_MASS>
372.214803378

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
40.195640814981914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
0.5414825693333328

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.19991895215015

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210123387403879

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836819473474

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
95.29369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.92e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040701
     RDKit          3D
9-Hydroxy-7-megastigmen-3-one glucoside
 58 59  0  0  0  0  0  0  0  0999 V2000
    0.6230    2.7748   -1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551    1.6468   -0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787    1.4412    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763    0.4348   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7925    0.2802    0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8868   -1.0309    1.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626   -1.3143    2.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1516   -0.9784    2.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0301    0.1564    1.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6475    0.7890    2.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2033    0.5728    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323    0.2780   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940   -1.0380   -1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7698    1.3537   -1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467    0.4730   -1.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2945    0.1089   -0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4068    0.0531   -1.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5272    0.1924   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7974    0.2715   -1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9882   -0.8732   -2.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6727   -0.8494    0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3638   -1.9814    0.1893 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4012   -1.2957    1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0906   -0.4080    2.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118   -1.2366    0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749   -2.2935   -0.6019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1965    3.4842   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192    2.3808   -2.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744    3.3508   -1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    1.9733    0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9964    2.1802    0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697   -0.3028   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9641    1.0897    1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9969   -1.8655    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9217   -0.4777    2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1100   -2.2308    1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610   -1.5664    3.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7098   -1.9529    2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8469   -0.7974    3.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0866    0.0753   -0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3313    1.6885    0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6832   -1.7786   -0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1235   -1.4462   -1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6947   -0.8329   -2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415    2.3813   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8761    1.2409   -2.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6538    1.2849   -2.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5452    0.8427    0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292    1.1942    0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8143    1.1877   -1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6563    0.3485   -0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1971   -0.5925   -2.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3098   -0.4053    1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648   -2.4519    1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019   -2.3267    1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184    0.2649    2.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863   -1.3065    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848   -2.1609   -1.0077 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
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  2 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
 12  5  1  0
 25 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 11 40  1  0
 11 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.324  12.730   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.344  12.730   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  17.710   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  18.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  17.710   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.336  16.170   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.002  18.480   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.335  20.020   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667  18.480   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667  15.400   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335  15.400   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   19                                                            
CONECT    4   19                                                            
CONECT    5    6   11                                                       
CONECT    6    5   13                                                       
CONECT    7   10   12                                                       
CONECT    8   12   19                                                       
CONECT    9   14   20                                                       
CONECT   10    1    7   13                                                  
CONECT   11    2    5   25                                                  
CONECT   12    7    8   21                                                  
CONECT   13    6   10   19                                                  
CONECT   14    9   15   26                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   25   26                                                  
CONECT   19    3    4    8   13                                             
CONECT   20    9                                                            
CONECT   21   12                                                            
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   11   18                                                       
CONECT   26   14   18                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0040701
HETATM    1  C1  UNL     1       0.623   2.775  -1.491  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.655   1.647  -0.481  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.679   1.441   0.150  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.476   0.435  -0.116  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.793   0.280   0.542  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.887  -1.031   1.309  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.663  -1.314   2.114  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.152  -0.978   2.133  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.030   0.156   1.734  1.00  0.00           C  
HETATM   10  O1  UNL     1      -5.647   0.789   2.603  1.00  0.00           O  
HETATM   11  C10 UNL     1      -5.203   0.573   0.315  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.932   0.278  -0.453  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.094  -1.038  -1.155  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.770   1.354  -1.500  1.00  0.00           C  
HETATM   15  O2  UNL     1       1.147   0.473  -1.025  1.00  0.00           O  
HETATM   16  C14 UNL     1       2.294   0.109  -0.391  1.00  0.00           C  
HETATM   17  O3  UNL     1       3.407   0.053  -1.230  1.00  0.00           O  
HETATM   18  C15 UNL     1       4.527   0.192  -0.431  1.00  0.00           C  
HETATM   19  C16 UNL     1       5.797   0.272  -1.246  1.00  0.00           C  
HETATM   20  O4  UNL     1       5.988  -0.873  -2.018  1.00  0.00           O  
HETATM   21  C17 UNL     1       4.673  -0.849   0.620  1.00  0.00           C  
HETATM   22  O5  UNL     1       5.364  -1.981   0.189  1.00  0.00           O  
HETATM   23  C18 UNL     1       3.401  -1.296   1.253  1.00  0.00           C  
HETATM   24  O6  UNL     1       3.091  -0.408   2.297  1.00  0.00           O  
HETATM   25  C19 UNL     1       2.212  -1.237   0.297  1.00  0.00           C  
HETATM   26  O7  UNL     1       2.375  -2.294  -0.602  1.00  0.00           O  
HETATM   27  H1  UNL     1      -0.197   3.484  -1.326  1.00  0.00           H  
HETATM   28  H2  UNL     1       0.519   2.381  -2.536  1.00  0.00           H  
HETATM   29  H3  UNL     1       1.574   3.351  -1.493  1.00  0.00           H  
HETATM   30  H4  UNL     1       1.334   1.973   0.327  1.00  0.00           H  
HETATM   31  H5  UNL     1      -0.996   2.180   0.874  1.00  0.00           H  
HETATM   32  H6  UNL     1      -1.170  -0.303  -0.833  1.00  0.00           H  
HETATM   33  H7  UNL     1      -2.964   1.090   1.281  1.00  0.00           H  
HETATM   34  H8  UNL     1      -2.997  -1.865   0.565  1.00  0.00           H  
HETATM   35  H9  UNL     1      -0.922  -0.478   2.099  1.00  0.00           H  
HETATM   36  H10 UNL     1      -1.110  -2.231   1.756  1.00  0.00           H  
HETATM   37  H11 UNL     1      -1.961  -1.566   3.165  1.00  0.00           H  
HETATM   38  H12 UNL     1      -4.710  -1.953   2.094  1.00  0.00           H  
HETATM   39  H13 UNL     1      -3.847  -0.797   3.183  1.00  0.00           H  
HETATM   40  H14 UNL     1      -6.087   0.075  -0.147  1.00  0.00           H  
HETATM   41  H15 UNL     1      -5.331   1.688   0.325  1.00  0.00           H  
HETATM   42  H16 UNL     1      -4.683  -1.779  -0.585  1.00  0.00           H  
HETATM   43  H17 UNL     1      -3.124  -1.446  -1.521  1.00  0.00           H  
HETATM   44  H18 UNL     1      -4.695  -0.833  -2.090  1.00  0.00           H  
HETATM   45  H19 UNL     1      -3.842   2.381  -1.039  1.00  0.00           H  
HETATM   46  H20 UNL     1      -2.876   1.241  -2.119  1.00  0.00           H  
HETATM   47  H21 UNL     1      -4.654   1.285  -2.169  1.00  0.00           H  
HETATM   48  H22 UNL     1       2.545   0.843   0.399  1.00  0.00           H  
HETATM   49  H23 UNL     1       4.429   1.194   0.076  1.00  0.00           H  
HETATM   50  H24 UNL     1       5.814   1.188  -1.870  1.00  0.00           H  
HETATM   51  H25 UNL     1       6.656   0.348  -0.548  1.00  0.00           H  
HETATM   52  H26 UNL     1       6.197  -0.593  -2.945  1.00  0.00           H  
HETATM   53  H27 UNL     1       5.310  -0.405   1.440  1.00  0.00           H  
HETATM   54  H28 UNL     1       5.665  -2.452   1.031  1.00  0.00           H  
HETATM   55  H29 UNL     1       3.502  -2.327   1.655  1.00  0.00           H  
HETATM   56  H30 UNL     1       3.818   0.265   2.421  1.00  0.00           H  
HETATM   57  H31 UNL     1       1.286  -1.307   0.880  1.00  0.00           H  
HETATM   58  H32 UNL     1       3.285  -2.161  -1.008  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   15   30
CONECT    3    4    4   31
CONECT    4    5   32
CONECT    5    6   12   33
CONECT    6    7    8   34
CONECT    7   35   36   37
CONECT    8    9   38   39
CONECT    9   10   10   11
CONECT   11   12   40   41
CONECT   12   13   14
CONECT   13   42   43   44
CONECT   14   45   46   47
CONECT   15   16
CONECT   16   17   25   48
CONECT   17   18
CONECT   18   19   21   49
CONECT   19   20   50   51
CONECT   20   52
CONECT   21   22   23   53
CONECT   22   54
CONECT   23   24   25   55
CONECT   24   56
CONECT   25   26   57
CONECT   26   58
END

HMDB0040701
     RDKit          3D
9-Hydroxy-7-megastigmen-3-one glucoside
 58 59  0  0  0  0  0  0  0  0999 V2000
    0.6230    2.7748   -1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551    1.6468   -0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787    1.4412    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763    0.4348   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7925    0.2802    0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8868   -1.0309    1.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626   -1.3143    2.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1516   -0.9784    2.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0301    0.1564    1.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6475    0.7890    2.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2033    0.5728    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323    0.2780   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940   -1.0380   -1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7698    1.3537   -1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467    0.4730   -1.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2945    0.1089   -0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4068    0.0531   -1.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5272    0.1924   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7974    0.2715   -1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9882   -0.8732   -2.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6727   -0.8494    0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3638   -1.9814    0.1893 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4012   -1.2957    1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0906   -0.4080    2.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118   -1.2366    0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749   -2.2935   -0.6019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1965    3.4842   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192    2.3808   -2.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744    3.3508   -1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    1.9733    0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9964    2.1802    0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697   -0.3028   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9641    1.0897    1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9969   -1.8655    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9217   -0.4777    2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1100   -2.2308    1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610   -1.5664    3.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7098   -1.9529    2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8469   -0.7974    3.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0866    0.0753   -0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3313    1.6885    0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6832   -1.7786   -0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1235   -1.4462   -1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6947   -0.8329   -2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415    2.3813   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8761    1.2409   -2.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6538    1.2849   -2.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5452    0.8427    0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292    1.1942    0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8143    1.1877   -1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6563    0.3485   -0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1971   -0.5925   -2.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3098   -0.4053    1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648   -2.4519    1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019   -2.3267    1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184    0.2649    2.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863   -1.3065    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848   -2.1609   -1.0077 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
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  2 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
 12  5  1  0
 25 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 11 40  1  0
 11 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₃₂O₇

Average Molecular Weight

372.4532

Monoisotopic Molecular Weight

372.214803378

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1C(C)CC(=O)CC1(C)C

InChI Identifier

InChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-6,10-11,13-18,20,22-24H,7-9H2,1-4H3/b6-5+

InChI Key

NLPBBNGDXNHAJP-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
Sesquiterpenoid
Megastigmane sesquiterpenoid
Cyclofarsesane sesquiterpenoid
Ionone derivative
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Cyclic ketone
Ketone
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Acetal
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

Cell membrane (HMDB: HMDB0040701)

Biofluid or Excreta

Urine (HMDB: HMDB0040701)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040701)

Source

Endogenous

Endogenous (HMDB: HMDB0040701)

Plant

Plant (HMDB: HMDB0040701)

Animal

Animal (HMDB: HMDB0040701)

Exogenous

Food

Food (HMDB: HMDB0040701)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040701)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040701)

Cellular process

Cell signaling (HMDB: HMDB0040701)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040701)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040701)

Nutrient

Nutrient (HMDB: HMDB0040701)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040701)

Emulsifier (HMDB: HMDB0040701)

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	2.92 g/L	ALOGPS
logP	0.28	ALOGPS
logP	0.54	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	95.29 m³·mol⁻¹	ChemAxon
Polarizability	40.2 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]+	187.847	31661259
DarkChem	[M-H]-	184.139	31661259
DeepCCS	[M+H]+	196.062	30932474
DeepCCS	[M-H]-	193.704	30932474
DeepCCS	[M-2H]-	227.812	30932474
DeepCCS	[M+Na]+	203.092	30932474
AllCCS	[M+H]+	193.7	32859911
AllCCS	[M+H-H2O]+	191.1	32859911
AllCCS	[M+NH4]+	196.1	32859911
AllCCS	[M+Na]+	196.8	32859911
AllCCS	[M-H]-	189.4	32859911
AllCCS	[M+Na-2H]-	190.3	32859911
AllCCS	[M+HCOO]-	191.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
9-Hydroxy-7-megastigmen-3-one glucoside	CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1C(C)CC(=O)CC1(C)C	3380.8	Standard polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside	CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1C(C)CC(=O)CC1(C)C	2656.1	Standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside	CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1C(C)CC(=O)CC1(C)C	2884.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
9-Hydroxy-7-megastigmen-3-one glucoside,1TMS,isomer #1	CC(/C=C/C1C(C)CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2896.4	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,1TMS,isomer #2	CC(/C=C/C1C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2888.8	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,1TMS,isomer #3	CC(/C=C/C1C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2881.7	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,1TMS,isomer #4	CC(/C=C/C1C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2879.5	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,1TMS,isomer #5	CC(/C=C/C1C(C)CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO)C(O)C(O)C1O	2887.9	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,1TMS,isomer #6	CC(/C=C/C1C(C)C=C(O[Si](C)(C)C)CC1(C)C)OC1OC(CO)C(O)C(O)C1O	2918.9	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,2TMS,isomer #1	CC(/C=C/C1C(C)CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2875.6	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,2TMS,isomer #10	CC(/C=C/C1C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2884.6	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,2TMS,isomer #11	CC(/C=C/C1C(C)CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2839.0	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,2TMS,isomer #12	CC(/C=C/C1C(C)C=C(O[Si](C)(C)C)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2883.9	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,2TMS,isomer #13	CC(/C=C/C1C(C)CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2844.4	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,2TMS,isomer #14	CC(/C=C/C1C(C)C=C(O[Si](C)(C)C)CC1(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2871.6	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,2TMS,isomer #2	CC(/C=C/C1C(C)CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2869.5	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,2TMS,isomer #3	CC(/C=C/C1C(C)CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2870.7	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,2TMS,isomer #4	CC(/C=C/C1C(C)CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2855.0	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,2TMS,isomer #5	CC(/C=C/C1C(C)C=C(O[Si](C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2874.5	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,2TMS,isomer #6	CC(/C=C/C1C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2880.4	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,2TMS,isomer #7	CC(/C=C/C1C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2874.8	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,2TMS,isomer #8	CC(/C=C/C1C(C)CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2856.8	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,2TMS,isomer #9	CC(/C=C/C1C(C)C=C(O[Si](C)(C)C)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2888.8	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,3TMS,isomer #1	CC(/C=C/C1C(C)CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2856.8	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,3TMS,isomer #10	CC(/C=C/C1C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2849.3	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,3TMS,isomer #11	CC(/C=C/C1C(C)CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2776.2	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,3TMS,isomer #12	CC(/C=C/C1C(C)C=C(O[Si](C)(C)C)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2815.2	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,3TMS,isomer #13	CC(/C=C/C1C(C)CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2780.5	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,3TMS,isomer #14	CC(/C=C/C1C(C)C=C(O[Si](C)(C)C)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2814.0	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,3TMS,isomer #15	CC(/C=C/C1C(C)CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2775.1	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,3TMS,isomer #16	CC(/C=C/C1C(C)C=C(O[Si](C)(C)C)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2809.2	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,3TMS,isomer #2	CC(/C=C/C1C(C)CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2851.3	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,3TMS,isomer #3	CC(/C=C/C1C(C)CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2801.2	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,3TMS,isomer #4	CC(/C=C/C1C(C)C=C(O[Si](C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2830.5	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,3TMS,isomer #5	CC(/C=C/C1C(C)CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2843.9	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,3TMS,isomer #6	CC(/C=C/C1C(C)CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2775.5	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,3TMS,isomer #7	CC(/C=C/C1C(C)C=C(O[Si](C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2820.2	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,3TMS,isomer #8	CC(/C=C/C1C(C)CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2791.7	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,3TMS,isomer #9	CC(/C=C/C1C(C)C=C(O[Si](C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2819.1	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,4TMS,isomer #1	CC(/C=C/C1C(C)CC(=O)CC1(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	2789.9	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,4TMS,isomer #2	CC(/C=C/C1C(C)CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2738.8	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,4TMS,isomer #3	CC(/C=C/C1C(C)C=C(O[Si](C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2791.6	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,4TMS,isomer #4	CC(/C=C/C1C(C)CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2746.7	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,4TMS,isomer #5	CC(/C=C/C1C(C)C=C(O[Si](C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2790.3	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,4TMS,isomer #6	CC(/C=C/C1C(C)CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2722.4	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,4TMS,isomer #7	CC(/C=C/C1C(C)C=C(O[Si](C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2769.2	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,4TMS,isomer #8	CC(/C=C/C1C(C)CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2719.3	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,4TMS,isomer #9	CC(/C=C/C1C(C)C=C(O[Si](C)(C)C)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2761.0	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,5TMS,isomer #1	CC(/C=C/C1C(C)CC(O[Si](C)(C)C)=CC1(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	2674.7	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,5TMS,isomer #1	CC(/C=C/C1C(C)CC(O[Si](C)(C)C)=CC1(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	2976.9	Standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,5TMS,isomer #2	CC(/C=C/C1C(C)C=C(O[Si](C)(C)C)CC1(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	2735.1	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,5TMS,isomer #2	CC(/C=C/C1C(C)C=C(O[Si](C)(C)C)CC1(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	2983.5	Standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,1TBDMS,isomer #1	CC(/C=C/C1C(C)CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3126.9	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,1TBDMS,isomer #2	CC(/C=C/C1C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3123.6	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,1TBDMS,isomer #3	CC(/C=C/C1C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3107.8	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,1TBDMS,isomer #4	CC(/C=C/C1C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3113.7	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,1TBDMS,isomer #5	CC(/C=C/C1C(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)OC1OC(CO)C(O)C(O)C1O	3115.9	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,1TBDMS,isomer #6	CC(/C=C/C1C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO)C(O)C(O)C1O	3148.7	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,2TBDMS,isomer #1	CC(/C=C/C1C(C)CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3316.3	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,2TBDMS,isomer #10	CC(/C=C/C1C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3322.3	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,2TBDMS,isomer #11	CC(/C=C/C1C(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3282.3	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,2TBDMS,isomer #12	CC(/C=C/C1C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3306.8	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,2TBDMS,isomer #13	CC(/C=C/C1C(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3282.2	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,2TBDMS,isomer #14	CC(/C=C/C1C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3306.7	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,2TBDMS,isomer #2	CC(/C=C/C1C(C)CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3306.9	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,2TBDMS,isomer #3	CC(/C=C/C1C(C)CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3314.4	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,2TBDMS,isomer #4	CC(/C=C/C1C(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3274.7	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,2TBDMS,isomer #5	CC(/C=C/C1C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3297.5	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,2TBDMS,isomer #6	CC(/C=C/C1C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3316.2	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,2TBDMS,isomer #7	CC(/C=C/C1C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3322.7	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,2TBDMS,isomer #8	CC(/C=C/C1C(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3286.8	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,2TBDMS,isomer #9	CC(/C=C/C1C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3316.7	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,3TBDMS,isomer #1	CC(/C=C/C1C(C)CC(=O)CC1(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	3512.2	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,3TBDMS,isomer #10	CC(/C=C/C1C(C)CC(=O)CC1(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	3512.5	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,3TBDMS,isomer #11	CC(/C=C/C1C(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3450.8	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,3TBDMS,isomer #12	CC(/C=C/C1C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3484.5	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,3TBDMS,isomer #13	CC(/C=C/C1C(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3445.8	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,3TBDMS,isomer #14	CC(/C=C/C1C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3481.4	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,3TBDMS,isomer #15	CC(/C=C/C1C(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3445.1	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,3TBDMS,isomer #16	CC(/C=C/C1C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3478.5	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,3TBDMS,isomer #2	CC(/C=C/C1C(C)CC(=O)CC1(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	3513.6	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,3TBDMS,isomer #3	CC(/C=C/C1C(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3437.7	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,3TBDMS,isomer #4	CC(/C=C/C1C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3480.1	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,3TBDMS,isomer #5	CC(/C=C/C1C(C)CC(=O)CC1(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	3505.8	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,3TBDMS,isomer #6	CC(/C=C/C1C(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3441.7	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,3TBDMS,isomer #7	CC(/C=C/C1C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3476.6	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,3TBDMS,isomer #8	CC(/C=C/C1C(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3433.1	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,3TBDMS,isomer #9	CC(/C=C/C1C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3479.2	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,4TBDMS,isomer #1	CC(/C=C/C1C(C)CC(=O)CC1(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	3706.9	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,4TBDMS,isomer #2	CC(/C=C/C1C(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(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	3596.1	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,4TBDMS,isomer #3	CC(/C=C/C1C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(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	3639.0	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,4TBDMS,isomer #4	CC(/C=C/C1C(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(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	3586.9	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,4TBDMS,isomer #5	CC(/C=C/C1C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(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	3636.3	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,4TBDMS,isomer #6	CC(/C=C/C1C(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(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	3586.1	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,4TBDMS,isomer #7	CC(/C=C/C1C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(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	3630.2	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,4TBDMS,isomer #8	CC(/C=C/C1C(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(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	3573.5	Semi standard non polar	33892256
9-Hydroxy-7-megastigmen-3-one glucoside,4TBDMS,isomer #9	CC(/C=C/C1C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(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	3619.2	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 - 9-Hydroxy-7-megastigmen-3-one glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9625000000-900ee9e82897b7009b95	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-Hydroxy-7-megastigmen-3-one glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-0002-5400129000-63cc1f68319c50696fd2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-Hydroxy-7-megastigmen-3-one 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 - 9-Hydroxy-7-megastigmen-3-one glucoside 10V, Positive-QTOF	splash10-08ml-0869000000-67d489c9ab4ffc4b3d92	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-7-megastigmen-3-one glucoside 20V, Positive-QTOF	splash10-03dl-1920000000-17124694d5f932ccebb9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-7-megastigmen-3-one glucoside 40V, Positive-QTOF	splash10-01ox-2910000000-6fc06440be0e8e602f30	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-7-megastigmen-3-one glucoside 10V, Negative-QTOF	splash10-05fr-0459000000-94550ed4d721468a154a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-7-megastigmen-3-one glucoside 20V, Negative-QTOF	splash10-0a4i-2792000000-f2fab6674ebdc004cc72	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-7-megastigmen-3-one glucoside 40V, Negative-QTOF	splash10-052f-6950000000-69814121ea39bf2f9c21	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-7-megastigmen-3-one glucoside 10V, Negative-QTOF	splash10-0ab9-0297000000-a9d441fb448f3e13094e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-7-megastigmen-3-one glucoside 20V, Negative-QTOF	splash10-0a4i-9555000000-5c9b771f0124a6f6f9a9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-7-megastigmen-3-one glucoside 40V, Negative-QTOF	splash10-0a4i-9710000000-7a590b77b1cc76af5a7a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-7-megastigmen-3-one glucoside 10V, Positive-QTOF	splash10-0h2f-0933000000-6233a2c7d38ef5f81a76	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-7-megastigmen-3-one glucoside 20V, Positive-QTOF	splash10-00du-0910000000-e9df72157d2a0d384dff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-7-megastigmen-3-one glucoside 40V, Positive-QTOF	splash10-0kmj-4970000000-325ddf1366c16a9d13a5	2021-09-22	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

FDB020503

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

131752911

PDB ID

Not Available

ChEBI ID

169335

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 ]
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Showing metabocard for 9-Hydroxy-7-megastigmen-3-one glucoside (HMDB0040701)

MOL for HMDB0040701 (9-Hydroxy-7-megastigmen-3-one glucoside)

3D MOL for HMDB0040701 (9-Hydroxy-7-megastigmen-3-one glucoside)

3D SDF for HMDB0040701 (9-Hydroxy-7-megastigmen-3-one glucoside)

3D-SDF for HMDB0040701 (9-Hydroxy-7-megastigmen-3-one glucoside)

PDB for HMDB0040701 (9-Hydroxy-7-megastigmen-3-one glucoside)

3D PDB for HMDB0040701 (9-Hydroxy-7-megastigmen-3-one glucoside)

SMILES for HMDB0040701 (9-Hydroxy-7-megastigmen-3-one glucoside)

INCHI for HMDB0040701 (9-Hydroxy-7-megastigmen-3-one glucoside)

Structure for HMDB0040701 (9-Hydroxy-7-megastigmen-3-one glucoside)

3D Structure for HMDB0040701 (9-Hydroxy-7-megastigmen-3-one glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra