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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:59:53 UTC

Update Date

2022-03-07 02:55:04 UTC

HMDB ID

HMDB0036822

Secondary Accession Numbers

HMDB36822

Metabolite Identification

Common Name

(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside

Description

(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 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 (3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside.

Structure

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

  Mrv0541 02241208092D          

 26 27  0  0  0  0            999 V2000
   -3.2192   -0.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2344   -1.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9551   -1.9758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5275   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8053   -1.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969   -2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902   -0.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694   -0.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610   -0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610   -0.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762    0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680   -0.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902   -0.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986   -0.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4834   -1.6759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039    0.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    0.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398    1.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2620    2.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9551    0.7751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2344    0.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2192   -0.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263   -0.8740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0170    0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971   -0.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9567    0.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  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  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0036822
     RDKit          3D
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside
 56 57  0  0  0  0  0  0  0  0999 V2000
   -2.7538   -2.6251    0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2456   -1.3747    1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3522   -1.4004    1.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7630   -0.1364    2.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4316   -0.1554    3.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4157    1.1726    1.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575    0.9923    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3178    0.7173   -0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7556    2.3548    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5199   -0.0903    0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -0.2248    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    0.3973   -0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2594    0.1481   -1.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554   -0.5234   -3.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670   -0.7681   -0.9957 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2141   -0.3633   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2524   -1.1246   -1.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772   -0.5519   -0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7923    0.5479   -1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7760   -0.0331   -3.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7282   -0.0431    0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7855    0.8861    0.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5429    0.6377    1.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516    0.6937    2.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3460   -0.2962    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7707   -1.5316    1.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3501   -3.4777    0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7169   -2.7828    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7064   -2.4598   -0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9260   -2.3195    1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3831    1.5917    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0371    1.9064    2.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3981    0.5849   -0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0286   -0.2399   -1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2759    1.5845   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0932    3.0638    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713    2.2335    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    2.8691   -0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192    0.1675    2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5498   -0.9112    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809    1.0688   -1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7513    1.1060   -1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855   -0.1971   -3.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1692   -1.6309   -2.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942   -0.2320   -3.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583    0.6745   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2442   -1.3607   -1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0974    1.3933   -1.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8082    0.9531   -1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9356    0.2310   -3.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681   -0.8548    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6703    0.4034    0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355    1.6291    0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249   -0.1955    2.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431    0.0813    1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292   -2.1855    0.6916 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
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 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
 10  2  1  0
 25 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 16 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
M  END

  Mrv0541 02241208092D          

 26 27  0  0  0  0            999 V2000
   -3.2192   -0.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2344   -1.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9551   -1.9758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5275   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8053   -1.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969   -2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902   -0.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694   -0.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610   -0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610   -0.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762    0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680   -0.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902   -0.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986   -0.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4834   -1.6759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039    0.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    0.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398    1.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2620    2.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9551    0.7751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2344    0.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2192   -0.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263   -0.8740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0170    0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971   -0.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9567    0.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  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  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036822

> <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/C19H30O7/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/h5-7,11,13-18,20,22-24H,8-9H2,1-4H3/b6-5+

> <INCHI_KEY>
SZOPSAFLRCYJCX-AATRIKPKSA-N

> <FORMULA>
C19H30O7

> <MOLECULAR_WEIGHT>
370.4373

> <EXACT_MASS>
370.199153314

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
39.433471154031864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
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>
0.36

> <JCHEM_LOGP>
0.49564823433333277

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199918951604083

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21012338599629

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836819473536

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
96.12039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
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

$$$$

HMDB0036822
     RDKit          3D
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside
 56 57  0  0  0  0  0  0  0  0999 V2000
   -2.7538   -2.6251    0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2456   -1.3747    1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3522   -1.4004    1.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7630   -0.1364    2.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4316   -0.1554    3.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4157    1.1726    1.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575    0.9923    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3178    0.7173   -0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7556    2.3548    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5199   -0.0903    0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -0.2248    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    0.3973   -0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2594    0.1481   -1.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554   -0.5234   -3.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670   -0.7681   -0.9957 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2141   -0.3633   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2524   -1.1246   -1.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772   -0.5519   -0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7923    0.5479   -1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7760   -0.0331   -3.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7282   -0.0431    0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7855    0.8861    0.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5429    0.6377    1.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516    0.6937    2.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3460   -0.2962    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7707   -1.5316    1.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3501   -3.4777    0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7169   -2.7828    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7064   -2.4598   -0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9260   -2.3195    1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3831    1.5917    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0371    1.9064    2.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3981    0.5849   -0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0286   -0.2399   -1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2759    1.5845   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0932    3.0638    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713    2.2335    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    2.8691   -0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192    0.1675    2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5498   -0.9112    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809    1.0688   -1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7513    1.1060   -1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855   -0.1971   -3.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1692   -1.6309   -2.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942   -0.2320   -3.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583    0.6745   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2442   -1.3607   -1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0974    1.3933   -1.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8082    0.9531   -1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9356    0.2310   -3.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681   -0.8548    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6703    0.4034    0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355    1.6291    0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249   -0.1955    2.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431    0.0813    1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292   -2.1855    0.6916 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
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 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
 10  2  1  0
 25 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 16 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.009  -1.401   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.038  -2.938   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -7.383  -3.688   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -4.718  -3.732   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.370  -2.987   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.048  -3.781   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.342  -1.444   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.996  -0.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.674  -1.493   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.674  -0.748   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.702   0.795   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.994  -1.542   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.342  -0.792   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.664  -1.585   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.636  -3.128   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.367   0.749   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.715   1.495   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.741   3.034   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.089   3.781   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       7.383   1.447   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.038   0.702   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.009  -0.838   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.329  -1.631   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.632   0.543   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.661  -0.651   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.653   0.510   0.000  0.00  0.00           C+0
CONECT    1    2   25                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   25                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21   17   20   22                                                  
CONECT   22   14   21   23                                                  
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25    1    7   24   26                                             
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0036822
HETATM    1  C1  UNL     1      -2.754  -2.625   0.466  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.246  -1.375   1.115  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.352  -1.400   1.831  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.763  -0.136   2.431  1.00  0.00           C  
HETATM    5  O1  UNL     1      -5.432  -0.155   3.490  1.00  0.00           O  
HETATM    6  C5  UNL     1      -4.416   1.173   1.828  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.457   0.992   0.637  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.318   0.717  -0.561  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.756   2.355   0.516  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.520  -0.090   0.987  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.306  -0.225   0.156  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.043   0.397  -0.980  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.259   0.148  -1.713  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.155  -0.523  -3.029  1.00  0.00           C  
HETATM   15  O2  UNL     1       0.967  -0.768  -0.996  1.00  0.00           O  
HETATM   16  C14 UNL     1       2.214  -0.363  -0.579  1.00  0.00           C  
HETATM   17  O3  UNL     1       3.252  -1.125  -1.051  1.00  0.00           O  
HETATM   18  C15 UNL     1       4.477  -0.552  -0.833  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.792   0.548  -1.830  1.00  0.00           C  
HETATM   20  O4  UNL     1       4.776  -0.033  -3.096  1.00  0.00           O  
HETATM   21  C17 UNL     1       4.728  -0.043   0.541  1.00  0.00           C  
HETATM   22  O5  UNL     1       5.786   0.886   0.485  1.00  0.00           O  
HETATM   23  C18 UNL     1       3.543   0.638   1.181  1.00  0.00           C  
HETATM   24  O6  UNL     1       3.752   0.694   2.556  1.00  0.00           O  
HETATM   25  C19 UNL     1       2.346  -0.296   0.931  1.00  0.00           C  
HETATM   26  O7  UNL     1       2.771  -1.532   1.428  1.00  0.00           O  
HETATM   27  H1  UNL     1      -3.350  -3.478   0.782  1.00  0.00           H  
HETATM   28  H2  UNL     1      -1.717  -2.783   0.832  1.00  0.00           H  
HETATM   29  H3  UNL     1      -2.706  -2.460  -0.625  1.00  0.00           H  
HETATM   30  H4  UNL     1      -4.926  -2.319   1.966  1.00  0.00           H  
HETATM   31  H5  UNL     1      -5.383   1.592   1.430  1.00  0.00           H  
HETATM   32  H6  UNL     1      -4.037   1.906   2.544  1.00  0.00           H  
HETATM   33  H7  UNL     1      -5.398   0.585  -0.304  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.029  -0.240  -1.077  1.00  0.00           H  
HETATM   35  H9  UNL     1      -4.276   1.584  -1.261  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.093   3.064   1.318  1.00  0.00           H  
HETATM   37  H11 UNL     1      -1.671   2.233   0.694  1.00  0.00           H  
HETATM   38  H12 UNL     1      -2.998   2.869  -0.428  1.00  0.00           H  
HETATM   39  H13 UNL     1      -2.119   0.168   2.023  1.00  0.00           H  
HETATM   40  H14 UNL     1      -0.550  -0.911   0.523  1.00  0.00           H  
HETATM   41  H15 UNL     1      -1.781   1.069  -1.361  1.00  0.00           H  
HETATM   42  H16 UNL     1       0.751   1.106  -1.884  1.00  0.00           H  
HETATM   43  H17 UNL     1       0.485  -0.197  -3.867  1.00  0.00           H  
HETATM   44  H18 UNL     1      -0.169  -1.631  -2.907  1.00  0.00           H  
HETATM   45  H19 UNL     1      -1.194  -0.232  -3.304  1.00  0.00           H  
HETATM   46  H20 UNL     1       2.358   0.675  -0.946  1.00  0.00           H  
HETATM   47  H21 UNL     1       5.244  -1.361  -1.025  1.00  0.00           H  
HETATM   48  H22 UNL     1       4.097   1.393  -1.723  1.00  0.00           H  
HETATM   49  H23 UNL     1       5.808   0.953  -1.607  1.00  0.00           H  
HETATM   50  H24 UNL     1       3.936   0.231  -3.523  1.00  0.00           H  
HETATM   51  H25 UNL     1       5.068  -0.855   1.232  1.00  0.00           H  
HETATM   52  H26 UNL     1       6.670   0.403   0.519  1.00  0.00           H  
HETATM   53  H27 UNL     1       3.335   1.629   0.742  1.00  0.00           H  
HETATM   54  H28 UNL     1       4.125  -0.195   2.819  1.00  0.00           H  
HETATM   55  H29 UNL     1       1.443   0.081   1.427  1.00  0.00           H  
HETATM   56  H30 UNL     1       2.929  -2.185   0.692  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3   10
CONECT    3    4   30
CONECT    4    5    5    6
CONECT    6    7   31   32
CONECT    7    8    9   10
CONECT    8   33   34   35
CONECT    9   36   37   38
CONECT   10   11   39
CONECT   11   12   12   40
CONECT   12   13   41
CONECT   13   14   15   42
CONECT   14   43   44   45
CONECT   15   16
CONECT   16   17   25   46
CONECT   17   18
CONECT   18   19   21   47
CONECT   19   20   48   49
CONECT   20   50
CONECT   21   22   23   51
CONECT   22   52
CONECT   23   24   25   53
CONECT   24   54
CONECT   25   26   55
CONECT   26   56
END

HMDB0036822
     RDKit          3D
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside
 56 57  0  0  0  0  0  0  0  0999 V2000
   -2.7538   -2.6251    0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2456   -1.3747    1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3522   -1.4004    1.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7630   -0.1364    2.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4316   -0.1554    3.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4157    1.1726    1.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575    0.9923    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3178    0.7173   -0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7556    2.3548    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5199   -0.0903    0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -0.2248    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    0.3973   -0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2594    0.1481   -1.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554   -0.5234   -3.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670   -0.7681   -0.9957 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2141   -0.3633   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2524   -1.1246   -1.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772   -0.5519   -0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7923    0.5479   -1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7760   -0.0331   -3.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7282   -0.0431    0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7855    0.8861    0.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5429    0.6377    1.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516    0.6937    2.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3460   -0.2962    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7707   -1.5316    1.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3501   -3.4777    0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7169   -2.7828    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7064   -2.4598   -0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9260   -2.3195    1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3831    1.5917    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0371    1.9064    2.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3981    0.5849   -0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0286   -0.2399   -1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2759    1.5845   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0932    3.0638    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713    2.2335    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    2.8691   -0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192    0.1675    2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5498   -0.9112    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809    1.0688   -1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7513    1.1060   -1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855   -0.1971   -3.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1692   -1.6309   -2.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942   -0.2320   -3.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583    0.6745   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2442   -1.3607   -1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0974    1.3933   -1.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8082    0.9531   -1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9356    0.2310   -3.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681   -0.8548    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6703    0.4034    0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355    1.6291    0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249   -0.1955    2.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431    0.0813    1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292   -2.1855    0.6916 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
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 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
 10  2  1  0
 25 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 16 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-oxo-a-Ionol 9-glucoside	Generator
3-oxo-Α-ionol 9-glucoside	Generator

Chemical Formula

C₁₉H₃₀O₇

Average Molecular Weight

370.4373

Monoisotopic Molecular Weight

370.199153314

IUPAC Name

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

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\C1C(C)=CC(=O)CC1(C)C

InChI Identifier

InChI=1S/C19H30O7/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/h5-7,11,13-18,20,22-24H,8-9H2,1-4H3/b6-5+

InChI Key

SZOPSAFLRCYJCX-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
Cyclohexenone
Monosaccharide
Oxane
Cyclic ketone
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Acetal
Polyol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Primary alcohol
Organic oxygen compound
Alcohol
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0036822)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036822)

Source

Endogenous

Endogenous (HMDB: HMDB0036822)

Plant

Plant (HMDB: HMDB0036822)

Animal

Animal (HMDB: HMDB0036822)

Exogenous

Food

Food (HMDB: HMDB0036822)

Fruit

Berry

Red raspberry (FooDB: FOOD00162)

Fruits (FooDB: FOOD00871)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036822)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036822)

Lipid metabolism pathway (HMDB: HMDB0036822)

Cellular process

Cell signaling (HMDB: HMDB0036822)

Biochemical process

Lipid transport (HMDB: HMDB0036822)

Role

Biological role

Energy source (HMDB: HMDB0036822)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036822)

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	2.76 g/L	ALOGPS
logP	0.36	ALOGPS
logP	0.5	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	96.12 m³·mol⁻¹	ChemAxon
Polarizability	39.43 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]+	186.998	31661259
DarkChem	[M-H]-	184.582	31661259
DeepCCS	[M+H]+	192.678	30932474
DeepCCS	[M-H]-	190.32	30932474
DeepCCS	[M-2H]-	224.698	30932474
DeepCCS	[M+Na]+	200.423	30932474
AllCCS	[M+H]+	192.9	32859911
AllCCS	[M+H-H2O]+	190.3	32859911
AllCCS	[M+NH4]+	195.4	32859911
AllCCS	[M+Na]+	196.1	32859911
AllCCS	[M-H]-	188.7	32859911
AllCCS	[M+Na-2H]-	189.5	32859911
AllCCS	[M+HCOO]-	190.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside	CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1C(C)=CC(=O)CC1(C)C	4326.2	Standard polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside	CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1C(C)=CC(=O)CC1(C)C	2659.1	Standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside	CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1C(C)=CC(=O)CC1(C)C	2929.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,1TMS,isomer #1	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2947.3	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,1TMS,isomer #2	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2940.6	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,1TMS,isomer #3	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2931.9	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,1TMS,isomer #4	CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2928.4	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,1TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)OC1OC(CO)C(O)C(O)C1O	2906.3	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,2TMS,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	2912.4	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,2TMS,isomer #10	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	2844.6	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,2TMS,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	2914.3	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,2TMS,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	2897.4	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,2TMS,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	2843.2	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,2TMS,isomer #5	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	2912.3	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 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[Si](C)(C)C	2894.7	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,2TMS,isomer #7	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	2848.9	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,2TMS,isomer #8	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	2925.2	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,2TMS,isomer #9	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	2834.2	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 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[Si](C)(C)C)C1O	2863.1	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,3TMS,isomer #10	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	2770.7	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,3TMS,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	2860.7	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,3TMS,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	2782.5	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,3TMS,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	2860.7	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,3TMS,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	2763.3	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,3TMS,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	2776.2	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,3TMS,isomer #7	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	2858.3	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,3TMS,isomer #8	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	2767.9	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,3TMS,isomer #9	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	2776.3	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 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[Si](C)(C)C	2813.1	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,4TMS,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	2738.6	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 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[Si](C)(C)C	2751.3	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,4TMS,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	2725.3	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,4TMS,isomer #5	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	2738.7	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,5TMS,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	2702.7	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,5TMS,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	2996.9	Standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,1TBDMS,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	3166.7	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,1TBDMS,isomer #2	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	3172.4	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,1TBDMS,isomer #3	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	3151.8	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,1TBDMS,isomer #4	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	3160.9	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,1TBDMS,isomer #5	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	3133.8	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 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[Si](C)(C)C(C)(C)C)C(O)C1O	3344.2	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,2TBDMS,isomer #10	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	3280.0	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,2TBDMS,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	3343.7	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,2TBDMS,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	3336.6	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,2TBDMS,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	3273.0	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,2TBDMS,isomer #5	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	3339.8	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 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[Si](C)(C)C(C)(C)C	3339.4	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,2TBDMS,isomer #7	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	3282.9	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,2TBDMS,isomer #8	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	3345.7	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,2TBDMS,isomer #9	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	3266.0	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 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[Si](C)(C)C(C)(C)C)C1O	3544.3	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,3TBDMS,isomer #10	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	3431.4	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 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[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3549.4	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,3TBDMS,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	3420.4	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,3TBDMS,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	3544.1	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,3TBDMS,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	3422.0	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,3TBDMS,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	3417.4	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,3TBDMS,isomer #7	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	3540.9	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,3TBDMS,isomer #8	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	3434.6	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,3TBDMS,isomer #9	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	3430.6	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 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[Si](C)(C)C(C)(C)C	3755.2	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,4TBDMS,isomer #2	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[Si](C)(C)C(C)(C)C)C1O	3582.1	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 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[Si](C)(C)C(C)(C)C	3571.0	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside,4TBDMS,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[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3571.8	Semi standard non polar	33892256
(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 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)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	3573.0	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 - (3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pi9-9827000000-1db08de386a08909a7df	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-0006-2501139000-c9d494cda8d1adc3d9fd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 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 - (3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside 10V, Positive-QTOF	splash10-0pi3-0869000000-22a177ce1317b41946ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside 20V, Positive-QTOF	splash10-052f-1930000000-85b80168aff68281c4be	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside 40V, Positive-QTOF	splash10-0006-3910000000-1b440412814b175b2ac0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside 10V, Negative-QTOF	splash10-066r-1559000000-745c7551b40a0588346d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside 20V, Negative-QTOF	splash10-0a4i-2792000000-4017d010dc056fef6edc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside 40V, Negative-QTOF	splash10-0a4l-6950000000-99b01fc28ebbf23db4be	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside 10V, Positive-QTOF	splash10-0006-0922000000-d2d9214a4e5451eb2581	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside 20V, Positive-QTOF	splash10-0fl9-1911000000-809630faa3e3b94b60b9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside 40V, Positive-QTOF	splash10-00ri-4930000000-dce79f41b53b52cdbf1f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside 10V, Negative-QTOF	splash10-0aor-0295000000-e412f23a2d166984b763	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside 20V, Negative-QTOF	splash10-052r-9765000000-ef42828b0362736b3946	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside 40V, Negative-QTOF	splash10-0a4i-9621000000-a2bf4527de59a7fdf920	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

FDB015770

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

131752058

PDB ID

Not Available

ChEBI ID

169794

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 (3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside (HMDB0036822)

MOL for HMDB0036822 ((3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside)

3D MOL for HMDB0036822 ((3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside)

3D SDF for HMDB0036822 ((3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside)

3D-SDF for HMDB0036822 ((3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside)

PDB for HMDB0036822 ((3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside)

3D PDB for HMDB0036822 ((3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside)

SMILES for HMDB0036822 ((3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside)

INCHI for HMDB0036822 ((3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside)

Structure for HMDB0036822 ((3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside)

3D Structure for HMDB0036822 ((3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra