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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:27:00 UTC

Update Date

2022-03-07 02:54:52 UTC

HMDB ID

HMDB0036318

Secondary Accession Numbers

HMDB36318

Metabolite Identification

Common Name

9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside

Description

9,13-Dihydroxy-4-megastigmen-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 significant number of articles have been published on 9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside.

Structure

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


  Mrv0541 05061309042D          

 27 28  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165    3.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  4  1  0  0  0  0
 11  6  2  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  5  1  0  0  0  0
 13 11  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  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19  7  1  0  0  0  0
 19 13  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 22 12  2  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 10  1  0  0  0  0
 26 18  1  0  0  0  0
 27 14  1  0  0  0  0
 27 18  1  0  0  0  0
M  END

HMDB0036318
     RDKit          3D
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside
 59 60  0  0  0  0  0  0  0  0999 V2000
   -0.0954   -0.8229   -2.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4791   -0.7886   -1.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151   -0.9863   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    0.0847   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7662    0.0768    0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6280    1.2510    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944    2.2108   -0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2605    3.1856   -0.6402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7069    1.4353    1.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9855    0.4717    2.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4520    0.8352    3.3830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6868   -0.9381    2.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5807   -1.1447    0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8238   -2.3663    1.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865   -1.5568   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704    0.3786   -0.8727 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189    0.1293   -0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8271    0.6970    0.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337    0.2642    0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2988    0.4933    2.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5390    0.1150    2.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0767    1.0778    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3953    0.7227    0.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7937    0.9033   -1.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5755   -0.1289   -1.8196 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3489    0.7564   -1.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729   -0.0975   -2.7633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457    0.1903   -2.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181   -1.4351   -2.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596   -1.3228   -3.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640   -1.6533   -0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739   -1.9630   -0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492   -1.0105    0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395    0.1678   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780    1.0525    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408    0.3029    1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2711    2.6184   -0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2761    1.6680   -1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1383    3.7288   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3597    2.2847    1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6513   -1.4119    1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4518   -1.4198    2.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4085   -2.8752    2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8070   -3.1701    0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591   -2.1527    1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6917   -1.3768   -1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5608   -2.6352   -0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2434   -0.9903   -0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589   -0.9688   -0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568   -0.8249    0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897   -0.1128    2.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743    1.5433    2.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8909   -0.6679    2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9696    2.1410    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7220    0.0087   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1569    1.8398   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935    0.1418   -2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065    1.7282   -2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169    0.3162   -3.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 13  5  1  0
 26 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 17 49  1  0
 19 50  1  0
 20 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
 27 59  1  0
M  END


  Mrv0541 05061309042D          

 27 28  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165    3.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  4  1  0  0  0  0
 11  6  2  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  5  1  0  0  0  0
 13 11  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  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19  7  1  0  0  0  0
 19 13  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 22 12  2  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 10  1  0  0  0  0
 26 18  1  0  0  0  0
 27 14  1  0  0  0  0
 27 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036318

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC1C(CO)=CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H32O8/c1-10(26-18-17(25)16(24)15(23)14(9-21)27-18)4-5-13-11(8-20)6-12(22)7-19(13,2)3/h6,10,13-18,20-21,23-25H,4-5,7-9H2,1-3H3

> <INCHI_KEY>
ZZFQYZCZBBRLTI-UHFFFAOYSA-N

> <FORMULA>
C19H32O8

> <MOLECULAR_WEIGHT>
388.4526

> <EXACT_MASS>
388.209718

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
40.98428219738909

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
-0.5791087256666663

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.195260914947436

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210034038124983

> <JCHEM_PKA_STRONGEST_BASIC>
-2.753684925742947

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
96.9325

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036318
     RDKit          3D
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside
 59 60  0  0  0  0  0  0  0  0999 V2000
   -0.0954   -0.8229   -2.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4791   -0.7886   -1.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151   -0.9863   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    0.0847   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7662    0.0768    0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6280    1.2510    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944    2.2108   -0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2605    3.1856   -0.6402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7069    1.4353    1.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9855    0.4717    2.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4520    0.8352    3.3830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6868   -0.9381    2.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5807   -1.1447    0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8238   -2.3663    1.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865   -1.5568   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704    0.3786   -0.8727 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189    0.1293   -0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8271    0.6970    0.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337    0.2642    0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2988    0.4933    2.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5390    0.1150    2.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0767    1.0778    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3953    0.7227    0.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7937    0.9033   -1.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5755   -0.1289   -1.8196 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3489    0.7564   -1.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729   -0.0975   -2.7633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457    0.1903   -2.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181   -1.4351   -2.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596   -1.3228   -3.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640   -1.6533   -0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739   -1.9630   -0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492   -1.0105    0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395    0.1678   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780    1.0525    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408    0.3029    1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2711    2.6184   -0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2761    1.6680   -1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1383    3.7288   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3597    2.2847    1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6513   -1.4119    1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4518   -1.4198    2.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4085   -2.8752    2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8070   -3.1701    0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591   -2.1527    1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6917   -1.3768   -1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5608   -2.6352   -0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2434   -0.9903   -0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589   -0.9688   -0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568   -0.8249    0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897   -0.1128    2.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743    1.5433    2.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8909   -0.6679    2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9696    2.1410    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7220    0.0087   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1569    1.8398   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935    0.1418   -2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065    1.7282   -2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169    0.3162   -3.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 13  5  1  0
 26 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 17 49  1  0
 19 50  1  0
 20 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
 27 59  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   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.141   9.147   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.151   7.433   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.667   3.080   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -6.668   8.470   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335   7.700   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   19                                                            
CONECT    3   19                                                            
CONECT    4    5   10                                                       
CONECT    5    4   13                                                       
CONECT    6   11   12                                                       
CONECT    7   12   19                                                       
CONECT    8   11   20                                                       
CONECT    9   14   21                                                       
CONECT   10    1    4   26                                                  
CONECT   11    6    8   13                                                  
CONECT   12    6    7   22                                                  
CONECT   13    5   11   19                                                  
CONECT   14    9   15   27                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15   17   24                                                  
CONECT   17   16   18   25                                                  
CONECT   18   17   26   27                                                  
CONECT   19    2    3    7   13                                             
CONECT   20    8                                                            
CONECT   21    9                                                            
CONECT   22   12                                                            
CONECT   23   15                                                            
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26   10   18                                                       
CONECT   27   14   18                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0036318
HETATM    1  C1  UNL     1      -0.095  -0.823  -2.469  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.479  -0.789  -1.089  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.615  -0.986  -0.023  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.644   0.085  -0.115  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.766   0.077   0.836  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.628   1.251   0.522  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.294   2.211  -0.582  1.00  0.00           C  
HETATM    8  O1  UNL     1      -4.261   3.186  -0.640  1.00  0.00           O  
HETATM    9  C8  UNL     1      -4.707   1.435   1.241  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.986   0.472   2.299  1.00  0.00           C  
HETATM   11  O2  UNL     1      -5.452   0.835   3.383  1.00  0.00           O  
HETATM   12  C10 UNL     1      -4.687  -0.938   2.011  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.581  -1.145   0.983  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.824  -2.366   1.482  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.287  -1.557  -0.295  1.00  0.00           C  
HETATM   16  O3  UNL     1       1.170   0.379  -0.873  1.00  0.00           O  
HETATM   17  C14 UNL     1       2.519   0.129  -0.564  1.00  0.00           C  
HETATM   18  O4  UNL     1       2.827   0.697   0.654  1.00  0.00           O  
HETATM   19  C15 UNL     1       4.134   0.264   0.980  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.299   0.493   2.456  1.00  0.00           C  
HETATM   21  O5  UNL     1       5.539   0.115   2.930  1.00  0.00           O  
HETATM   22  C17 UNL     1       5.077   1.078   0.155  1.00  0.00           C  
HETATM   23  O6  UNL     1       6.395   0.723   0.432  1.00  0.00           O  
HETATM   24  C18 UNL     1       4.794   0.903  -1.300  1.00  0.00           C  
HETATM   25  O7  UNL     1       5.575  -0.129  -1.820  1.00  0.00           O  
HETATM   26  C19 UNL     1       3.349   0.756  -1.642  1.00  0.00           C  
HETATM   27  O8  UNL     1       3.273  -0.097  -2.763  1.00  0.00           O  
HETATM   28  H1  UNL     1      -0.246   0.190  -2.901  1.00  0.00           H  
HETATM   29  H2  UNL     1      -1.018  -1.435  -2.549  1.00  0.00           H  
HETATM   30  H3  UNL     1       0.660  -1.323  -3.142  1.00  0.00           H  
HETATM   31  H4  UNL     1       1.164  -1.653  -0.966  1.00  0.00           H  
HETATM   32  H5  UNL     1      -1.074  -1.963  -0.291  1.00  0.00           H  
HETATM   33  H6  UNL     1      -0.049  -1.011   0.931  1.00  0.00           H  
HETATM   34  H7  UNL     1      -1.939   0.168  -1.185  1.00  0.00           H  
HETATM   35  H8  UNL     1      -1.078   1.052   0.069  1.00  0.00           H  
HETATM   36  H9  UNL     1      -2.341   0.303   1.858  1.00  0.00           H  
HETATM   37  H10 UNL     1      -2.271   2.618  -0.449  1.00  0.00           H  
HETATM   38  H11 UNL     1      -3.276   1.668  -1.556  1.00  0.00           H  
HETATM   39  H12 UNL     1      -4.138   3.729  -1.459  1.00  0.00           H  
HETATM   40  H13 UNL     1      -5.360   2.285   1.047  1.00  0.00           H  
HETATM   41  H14 UNL     1      -5.651  -1.412   1.689  1.00  0.00           H  
HETATM   42  H15 UNL     1      -4.452  -1.420   2.987  1.00  0.00           H  
HETATM   43  H16 UNL     1      -3.409  -2.875   2.318  1.00  0.00           H  
HETATM   44  H17 UNL     1      -2.807  -3.170   0.696  1.00  0.00           H  
HETATM   45  H18 UNL     1      -1.859  -2.153   1.931  1.00  0.00           H  
HETATM   46  H19 UNL     1      -3.692  -1.377  -1.191  1.00  0.00           H  
HETATM   47  H20 UNL     1      -4.561  -2.635  -0.275  1.00  0.00           H  
HETATM   48  H21 UNL     1      -5.243  -0.990  -0.416  1.00  0.00           H  
HETATM   49  H22 UNL     1       2.659  -0.969  -0.581  1.00  0.00           H  
HETATM   50  H23 UNL     1       4.257  -0.825   0.743  1.00  0.00           H  
HETATM   51  H24 UNL     1       3.490  -0.113   2.959  1.00  0.00           H  
HETATM   52  H25 UNL     1       4.074   1.543   2.695  1.00  0.00           H  
HETATM   53  H26 UNL     1       5.891  -0.668   2.446  1.00  0.00           H  
HETATM   54  H27 UNL     1       4.970   2.141   0.478  1.00  0.00           H  
HETATM   55  H28 UNL     1       6.722   0.009  -0.170  1.00  0.00           H  
HETATM   56  H29 UNL     1       5.157   1.840  -1.817  1.00  0.00           H  
HETATM   57  H30 UNL     1       6.093   0.142  -2.617  1.00  0.00           H  
HETATM   58  H31 UNL     1       2.907   1.728  -2.004  1.00  0.00           H  
HETATM   59  H32 UNL     1       3.817   0.316  -3.473  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   16   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   13   36
CONECT    6    7    9    9
CONECT    7    8   37   38
CONECT    8   39
CONECT    9   10   40
CONECT   10   11   11   12
CONECT   12   13   41   42
CONECT   13   14   15
CONECT   14   43   44   45
CONECT   15   46   47   48
CONECT   16   17
CONECT   17   18   26   49
CONECT   18   19
CONECT   19   20   22   50
CONECT   20   21   51   52
CONECT   21   53
CONECT   22   23   24   54
CONECT   23   55
CONECT   24   25   26   56
CONECT   25   57
CONECT   26   27   58
CONECT   27   59
END

HMDB0036318
     RDKit          3D
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside
 59 60  0  0  0  0  0  0  0  0999 V2000
   -0.0954   -0.8229   -2.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4791   -0.7886   -1.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151   -0.9863   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    0.0847   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7662    0.0768    0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6280    1.2510    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944    2.2108   -0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2605    3.1856   -0.6402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7069    1.4353    1.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9855    0.4717    2.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4520    0.8352    3.3830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6868   -0.9381    2.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5807   -1.1447    0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8238   -2.3663    1.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865   -1.5568   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704    0.3786   -0.8727 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189    0.1293   -0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8271    0.6970    0.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337    0.2642    0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2988    0.4933    2.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5390    0.1150    2.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0767    1.0778    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3953    0.7227    0.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7937    0.9033   -1.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5755   -0.1289   -1.8196 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3489    0.7564   -1.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729   -0.0975   -2.7633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457    0.1903   -2.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181   -1.4351   -2.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596   -1.3228   -3.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640   -1.6533   -0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739   -1.9630   -0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492   -1.0105    0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395    0.1678   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780    1.0525    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408    0.3029    1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2711    2.6184   -0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2761    1.6680   -1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1383    3.7288   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3597    2.2847    1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6513   -1.4119    1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4518   -1.4198    2.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4085   -2.8752    2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8070   -3.1701    0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591   -2.1527    1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6917   -1.3768   -1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5608   -2.6352   -0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2434   -0.9903   -0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589   -0.9688   -0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568   -0.8249    0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897   -0.1128    2.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743    1.5433    2.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8909   -0.6679    2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9696    2.1410    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7220    0.0087   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1569    1.8398   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935    0.1418   -2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065    1.7282   -2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169    0.3162   -3.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 13  5  1  0
 26 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 17 49  1  0
 19 50  1  0
 20 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
 27 59  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2'-Deoxy-5-ethyl-uridine 5'-(tetrahydrogen triphosphate)	HMDB
5-Et-2'-dUTP	HMDB
5-Etdutp	HMDB
5-Ethyl-2'-deoxyuridine triphosphate	HMDB
5-Ethyl-2'-deoxyuridine-5'-triphosphate	HMDB
Hmdutp	HMDB

Chemical Formula

C₁₉H₃₂O₈

Average Molecular Weight

388.4526

Monoisotopic Molecular Weight

388.209718

IUPAC Name

3-(hydroxymethyl)-5,5-dimethyl-4-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)cyclohex-2-en-1-one

Traditional Name

3-(hydroxymethyl)-5,5-dimethyl-4-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)cyclohex-2-en-1-one

CAS Registry Number

188305-07-9

SMILES

CC(CCC1C(CO)=CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C19H32O8/c1-10(26-18-17(25)16(24)15(23)14(9-21)27-18)4-5-13-11(8-20)6-12(22)7-19(13,2)3/h6,10,13-18,20-21,23-25H,4-5,7-9H2,1-3H3

InChI Key

ZZFQYZCZBBRLTI-UHFFFAOYSA-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
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Cyclohexenone
Monosaccharide
Oxane
Ketone
Secondary alcohol
Cyclic ketone
Polyol
Organoheterocyclic compound
Acetal
Oxacycle
Primary alcohol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0036318)

Biofluid or Excreta

Urine (HMDB: HMDB0036318)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036318)

Source

Endogenous

Animal

Animal (HMDB: HMDB0036318)

Endogenous (HMDB: HMDB0036318)

Plant

Poaceae (HMDB: HMDB0036318)

Exogenous

Food

Food (HMDB: HMDB0036318)

Cereal and cereal product

Cereal

Barley (FooDB: FOOD00088)

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036318)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036318)

Cellular process

Cell signaling (HMDB: HMDB0036318)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036318)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036318)

Nutrient

Nutrient (HMDB: HMDB0036318)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036318)

Emulsifier (HMDB: HMDB0036318)

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	3.18 g/L	ALOGPS
logP	-0.26	ALOGPS
logP	-0.58	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	96.93 m³·mol⁻¹	ChemAxon
Polarizability	40.98 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	191.356	31661259
DarkChem	[M-H]-	185.055	31661259
DeepCCS	[M+H]+	199.627	30932474
DeepCCS	[M-H]-	197.077	30932474
DeepCCS	[M-2H]-	231.295	30932474
DeepCCS	[M+Na]+	207.123	30932474
AllCCS	[M+H]+	195.7	32859911
AllCCS	[M+H-H2O]+	193.2	32859911
AllCCS	[M+NH4]+	198.0	32859911
AllCCS	[M+Na]+	198.7	32859911
AllCCS	[M-H]-	192.4	32859911
AllCCS	[M+Na-2H]-	193.2	32859911
AllCCS	[M+HCOO]-	194.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside	CC(CCC1C(CO)=CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O	3808.2	Standard polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside	CC(CCC1C(CO)=CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O	2950.5	Standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside	CC(CCC1C(CO)=CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O	3251.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,1TMS,isomer #1	CC(CCC1C(CO[Si](C)(C)C)=CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O	3147.4	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,1TMS,isomer #2	CC(CCC1C(CO)=CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3179.3	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,1TMS,isomer #3	CC(CCC1C(CO)=CC(=O)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3167.0	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,1TMS,isomer #4	CC(CCC1C(CO)=CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3151.0	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,1TMS,isomer #5	CC(CCC1C(CO)=CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3151.7	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,1TMS,isomer #6	CC(CCC1C(CO)=CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO)C(O)C(O)C1O	3152.4	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,2TMS,isomer #1	CC(CCC1C(CO[Si](C)(C)C)=CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3077.5	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,2TMS,isomer #10	CC(CCC1C(CO)=CC(=O)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3107.9	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,2TMS,isomer #11	CC(CCC1C(CO)=CC(=O)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3097.4	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,2TMS,isomer #12	CC(CCC1C(CO)=CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3065.1	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,2TMS,isomer #13	CC(CCC1C(CO)=CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3117.5	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,2TMS,isomer #14	CC(CCC1C(CO)=CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3037.1	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,2TMS,isomer #15	CC(CCC1C(CO)=CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3053.9	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,2TMS,isomer #2	CC(CCC1C(CO[Si](C)(C)C)=CC(=O)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3072.8	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,2TMS,isomer #3	CC(CCC1C(CO[Si](C)(C)C)=CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3047.7	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,2TMS,isomer #4	CC(CCC1C(CO[Si](C)(C)C)=CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3050.7	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,2TMS,isomer #5	CC(CCC1C(CO[Si](C)(C)C)=CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO)C(O)C(O)C1O	3028.3	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,2TMS,isomer #6	CC(CCC1C(CO)=CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3123.8	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,2TMS,isomer #7	CC(CCC1C(CO)=CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3109.9	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,2TMS,isomer #8	CC(CCC1C(CO)=CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3108.5	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,2TMS,isomer #9	CC(CCC1C(CO)=CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3061.0	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,3TMS,isomer #1	CC(CCC1C(CO[Si](C)(C)C)=CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3006.5	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,3TMS,isomer #10	CC(CCC1C(CO[Si](C)(C)C)=CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2953.2	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,3TMS,isomer #11	CC(CCC1C(CO)=CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3029.8	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,3TMS,isomer #12	CC(CCC1C(CO)=CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3033.4	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,3TMS,isomer #13	CC(CCC1C(CO)=CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2983.7	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,3TMS,isomer #14	CC(CCC1C(CO)=CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3031.7	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,3TMS,isomer #15	CC(CCC1C(CO)=CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2957.0	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,3TMS,isomer #16	CC(CCC1C(CO)=CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2981.2	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,3TMS,isomer #17	CC(CCC1C(CO)=CC(=O)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3034.2	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,3TMS,isomer #18	CC(CCC1C(CO)=CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2966.4	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,3TMS,isomer #19	CC(CCC1C(CO)=CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2972.9	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,3TMS,isomer #2	CC(CCC1C(CO[Si](C)(C)C)=CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2995.3	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,3TMS,isomer #20	CC(CCC1C(CO)=CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2976.7	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,3TMS,isomer #3	CC(CCC1C(CO[Si](C)(C)C)=CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2994.9	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,3TMS,isomer #4	CC(CCC1C(CO[Si](C)(C)C)=CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2918.2	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,3TMS,isomer #5	CC(CCC1C(CO[Si](C)(C)C)=CC(=O)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2993.2	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,3TMS,isomer #6	CC(CCC1C(CO[Si](C)(C)C)=CC(=O)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2999.3	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,3TMS,isomer #7	CC(CCC1C(CO[Si](C)(C)C)=CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2949.2	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,3TMS,isomer #8	CC(CCC1C(CO[Si](C)(C)C)=CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2992.2	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,3TMS,isomer #9	CC(CCC1C(CO[Si](C)(C)C)=CC(O[Si](C)(C)C)=CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2919.5	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,4TMS,isomer #1	CC(CCC1C(CO[Si](C)(C)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	2968.0	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,4TMS,isomer #10	CC(CCC1C(CO[Si](C)(C)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	2862.5	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,4TMS,isomer #11	CC(CCC1C(CO)=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	2990.3	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,4TMS,isomer #12	CC(CCC1C(CO)=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	2928.4	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,4TMS,isomer #13	CC(CCC1C(CO)=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	2927.5	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,4TMS,isomer #14	CC(CCC1C(CO)=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	2919.9	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,4TMS,isomer #15	CC(CCC1C(CO)=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	2931.6	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,4TMS,isomer #2	CC(CCC1C(CO[Si](C)(C)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	2946.6	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,4TMS,isomer #3	CC(CCC1C(CO[Si](C)(C)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	2884.6	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,4TMS,isomer #4	CC(CCC1C(CO[Si](C)(C)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	2943.5	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,4TMS,isomer #5	CC(CCC1C(CO[Si](C)(C)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	2858.2	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,4TMS,isomer #6	CC(CCC1C(CO[Si](C)(C)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	2877.6	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,4TMS,isomer #7	CC(CCC1C(CO[Si](C)(C)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	2948.5	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,4TMS,isomer #8	CC(CCC1C(CO[Si](C)(C)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	2869.7	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,4TMS,isomer #9	CC(CCC1C(CO[Si](C)(C)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	2883.8	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,5TMS,isomer #1	CC(CCC1C(CO[Si](C)(C)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	2908.7	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,5TMS,isomer #2	CC(CCC1C(CO[Si](C)(C)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	2858.0	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,5TMS,isomer #3	CC(CCC1C(CO[Si](C)(C)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	2850.0	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,5TMS,isomer #4	CC(CCC1C(CO[Si](C)(C)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	2844.8	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,5TMS,isomer #5	CC(CCC1C(CO[Si](C)(C)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	2843.1	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,5TMS,isomer #6	CC(CCC1C(CO)=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	2922.0	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,6TMS,isomer #1	CC(CCC1C(CO[Si](C)(C)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	2833.2	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,6TMS,isomer #1	CC(CCC1C(CO[Si](C)(C)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	3177.3	Standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,1TBDMS,isomer #1	CC(CCC1C(CO[Si](C)(C)C(C)(C)C)=CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O	3381.2	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,1TBDMS,isomer #2	CC(CCC1C(CO)=CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3410.3	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,1TBDMS,isomer #3	CC(CCC1C(CO)=CC(=O)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3413.0	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,1TBDMS,isomer #4	CC(CCC1C(CO)=CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3389.6	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,1TBDMS,isomer #5	CC(CCC1C(CO)=CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3401.3	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,1TBDMS,isomer #6	CC(CCC1C(CO)=CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)OC1OC(CO)C(O)C(O)C1O	3377.0	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,2TBDMS,isomer #1	CC(CCC1C(CO[Si](C)(C)C(C)(C)C)=CC(=O)CC1(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3517.2	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,2TBDMS,isomer #10	CC(CCC1C(CO)=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	3562.4	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,2TBDMS,isomer #11	CC(CCC1C(CO)=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	3562.3	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,2TBDMS,isomer #12	CC(CCC1C(CO)=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	3520.2	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,2TBDMS,isomer #13	CC(CCC1C(CO)=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	3569.7	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,2TBDMS,isomer #14	CC(CCC1C(CO)=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	3496.0	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,2TBDMS,isomer #15	CC(CCC1C(CO)=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	3504.6	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,2TBDMS,isomer #2	CC(CCC1C(CO[Si](C)(C)C(C)(C)C)=CC(=O)CC1(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3524.1	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,2TBDMS,isomer #3	CC(CCC1C(CO[Si](C)(C)C(C)(C)C)=CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3480.4	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,2TBDMS,isomer #4	CC(CCC1C(CO[Si](C)(C)C(C)(C)C)=CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3513.5	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,2TBDMS,isomer #5	CC(CCC1C(CO[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)OC1OC(CO)C(O)C(O)C1O	3485.6	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,2TBDMS,isomer #6	CC(CCC1C(CO)=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	3579.8	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,2TBDMS,isomer #7	CC(CCC1C(CO)=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	3569.5	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,2TBDMS,isomer #8	CC(CCC1C(CO)=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	3573.9	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,2TBDMS,isomer #9	CC(CCC1C(CO)=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	3512.6	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,3TBDMS,isomer #1	CC(CCC1C(CO[Si](C)(C)C(C)(C)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	3693.1	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,3TBDMS,isomer #10	CC(CCC1C(CO[Si](C)(C)C(C)(C)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	3601.3	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,3TBDMS,isomer #11	CC(CCC1C(CO)=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	3759.5	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,3TBDMS,isomer #12	CC(CCC1C(CO)=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	3757.0	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,3TBDMS,isomer #13	CC(CCC1C(CO)=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	3662.9	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,3TBDMS,isomer #14	CC(CCC1C(CO)=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	3758.1	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,3TBDMS,isomer #15	CC(CCC1C(CO)=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	3651.2	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,3TBDMS,isomer #16	CC(CCC1C(CO)=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	3649.1	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,3TBDMS,isomer #17	CC(CCC1C(CO)=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	3739.2	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,3TBDMS,isomer #18	CC(CCC1C(CO)=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	3647.3	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,3TBDMS,isomer #19	CC(CCC1C(CO)=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	3644.2	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,3TBDMS,isomer #2	CC(CCC1C(CO[Si](C)(C)C(C)(C)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	3662.5	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,3TBDMS,isomer #20	CC(CCC1C(CO)=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	3652.5	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,3TBDMS,isomer #3	CC(CCC1C(CO[Si](C)(C)C(C)(C)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	3680.0	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,3TBDMS,isomer #4	CC(CCC1C(CO[Si](C)(C)C(C)(C)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	3598.4	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,3TBDMS,isomer #5	CC(CCC1C(CO[Si](C)(C)C(C)(C)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	3660.0	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,3TBDMS,isomer #6	CC(CCC1C(CO[Si](C)(C)C(C)(C)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	3662.4	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,3TBDMS,isomer #7	CC(CCC1C(CO[Si](C)(C)C(C)(C)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	3606.2	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,3TBDMS,isomer #8	CC(CCC1C(CO[Si](C)(C)C(C)(C)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	3662.4	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,3TBDMS,isomer #9	CC(CCC1C(CO[Si](C)(C)C(C)(C)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	3592.0	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,4TBDMS,isomer #1	CC(CCC1C(CO[Si](C)(C)C(C)(C)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	3841.1	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,4TBDMS,isomer #10	CC(CCC1C(CO[Si](C)(C)C(C)(C)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	3707.4	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,4TBDMS,isomer #11	CC(CCC1C(CO)=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	3929.5	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,4TBDMS,isomer #12	CC(CCC1C(CO)=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	3791.2	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,4TBDMS,isomer #13	CC(CCC1C(CO)=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	3783.2	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,4TBDMS,isomer #14	CC(CCC1C(CO)=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	3788.8	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,4TBDMS,isomer #15	CC(CCC1C(CO)=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	3765.9	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,4TBDMS,isomer #2	CC(CCC1C(CO[Si](C)(C)C(C)(C)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	3836.9	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,4TBDMS,isomer #3	CC(CCC1C(CO[Si](C)(C)C(C)(C)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	3713.9	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,4TBDMS,isomer #4	CC(CCC1C(CO[Si](C)(C)C(C)(C)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	3835.9	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,4TBDMS,isomer #5	CC(CCC1C(CO[Si](C)(C)C(C)(C)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	3712.4	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,4TBDMS,isomer #6	CC(CCC1C(CO[Si](C)(C)C(C)(C)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	3704.2	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,4TBDMS,isomer #7	CC(CCC1C(CO[Si](C)(C)C(C)(C)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	3803.1	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,4TBDMS,isomer #8	CC(CCC1C(CO[Si](C)(C)C(C)(C)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	3700.6	Semi standard non polar	33892256
9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside,4TBDMS,isomer #9	CC(CCC1C(CO[Si](C)(C)C(C)(C)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	3701.4	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 - 9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-6659000000-de72f1a17b6c625db901	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-03di-1172139000-a56df1dbd120076a892d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9,13-Dihydroxy-4-megastigmen-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 - 9,13-Dihydroxy-4-megastigmen-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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside 6V, Positive-QTOF	splash10-00ba-0950000000-48702996b35088f2f405	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside 10V, Positive-QTOF	splash10-0adr-0289000000-592afd0fd02402f6f4b1	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside 20V, Positive-QTOF	splash10-0a4i-0491000000-fba8c5f4356bbe013fe8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside 40V, Positive-QTOF	splash10-0a6r-5980000000-a5a8d5831985f6685045	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside 10V, Positive-QTOF	splash10-0adr-0289000000-592afd0fd02402f6f4b1	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside 20V, Positive-QTOF	splash10-0a4i-0491000000-fba8c5f4356bbe013fe8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside 40V, Positive-QTOF	splash10-0a6r-5980000000-a5a8d5831985f6685045	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside 10V, Negative-QTOF	splash10-0550-0279000000-b6c0d1ee09c7ad896d53	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside 20V, Negative-QTOF	splash10-056r-1593000000-3572aa7d4927588a1880	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside 40V, Negative-QTOF	splash10-0a6v-6890000000-c8d228f4f27e56b6f7a2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside 10V, Negative-QTOF	splash10-0550-0279000000-b6c0d1ee09c7ad896d53	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside 20V, Negative-QTOF	splash10-056r-1593000000-3572aa7d4927588a1880	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside 40V, Negative-QTOF	splash10-0a6v-6890000000-c8d228f4f27e56b6f7a2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside 10V, Negative-QTOF	splash10-000i-0129000000-027f0928edc10d4cada2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside 20V, Negative-QTOF	splash10-000i-8549000000-4f28f1654802890ce15c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside 40V, Negative-QTOF	splash10-0a4i-9130000000-c9453a822231b9b7ceb4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside 10V, Positive-QTOF	splash10-0a4u-0984000000-bb2b3ed83857fdfbd48f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside 20V, Positive-QTOF	splash10-004r-5943000000-496f33f49ad364dd98a4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside 40V, Positive-QTOF	splash10-0ug1-7692000000-ddd77b30661ea60c150a	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB015187

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

72791584

PDB ID

Not Available

ChEBI ID

175106

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 9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside (HMDB0036318)

MOL for HMDB0036318 (9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside)

3D MOL for HMDB0036318 (9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside)

3D SDF for HMDB0036318 (9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside)

3D-SDF for HMDB0036318 (9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside)

PDB for HMDB0036318 (9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside)

3D PDB for HMDB0036318 (9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside)

SMILES for HMDB0036318 (9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside)

INCHI for HMDB0036318 (9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside)

Structure for HMDB0036318 (9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside)

3D Structure for HMDB0036318 (9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra