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

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:27:00 UTC
Update Date2022-03-07 02:54:52 UTC
HMDB IDHMDB0036318
Secondary Accession Numbers
  • HMDB36318
Metabolite Identification
Common Name9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside
Description9,13-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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

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

  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
Download

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

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
Download

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

  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

$$$$
Download

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

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

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

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

CC(CCC1C(CO)=CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0036318 (9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside)

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
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2'-Deoxy-5-ethyl-uridine 5'-(tetrahydrogen triphosphate)HMDB
5-Et-2'-dUTPHMDB
5-EtdutpHMDB
5-Ethyl-2'-deoxyuridine triphosphateHMDB
5-Ethyl-2'-deoxyuridine-5'-triphosphateHMDB
HmdutpHMDB
Chemical FormulaC19H32O8
Average Molecular Weight388.4526
Monoisotopic Molecular Weight388.209718
IUPAC Name3-(hydroxymethyl)-5,5-dimethyl-4-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)cyclohex-2-en-1-one
Traditional Name3-(hydroxymethyl)-5,5-dimethyl-4-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)cyclohex-2-en-1-one
CAS Registry Number188305-07-9
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 KeyZZFQYZCZBBRLTI-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl glycosides
Direct ParentFatty 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 FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015187
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound72791584
PDB IDNot Available
ChEBI ID175106
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.