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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 03:10:54 UTC

Update Date

2022-03-07 03:17:55 UTC

HMDB ID

HMDB0062522

Secondary Accession Numbers

HMDB62522

Metabolite Identification

Common Name

pregn-5-ene-3,20-dione-17-ol

Description

17alpha-hydroxypregn-5-ene-3,20-dione, also known as pregn-5-ene-3,20-dione-17-ol, belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. 17alpha-hydroxypregn-5-ene-3,20-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv1652303231704102D          

 27 30  0  0  1  0            999 V2000
    3.1508    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7280    1.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799    1.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315    0.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0584   -0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4023   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 14 26  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  1  0  0  0
M  END

HMDB0062522
     RDKit          3D
pregn-5-ene-3,20-dione-17-ol
 54 57  0  0  0  0  0  0  0  0999 V2000
   -5.4795    0.8684    0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3794    0.6001   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4035    1.2014   -1.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3019   -0.3615    0.1740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5146   -0.9656    1.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3322   -1.4602   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134   -1.2427   -1.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1378   -0.8709   -0.5512 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2116   -0.3245   -0.8486 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9640   -1.1817   -1.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3342   -0.6327   -1.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9852   -0.0202   -0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3572    0.4638   -1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1399    0.1960   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1660    0.7738    0.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6212   -0.8218    0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056   -0.6243    1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3708    0.1851    0.3463 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5508    1.6314    0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9541   -0.2842    0.4722 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1771    0.5023    1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2783    0.2500    1.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252    0.1957    0.1761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9105    1.5323   -0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2144    1.6448    1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3919    1.2103    0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7701   -0.0656    1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7325   -0.3365    2.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500   -2.4681   -0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1462   -1.2971   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386   -2.2540   -2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1260   -0.5175   -2.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0406   -1.7389    0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357    0.6996   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345   -1.0496   -2.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9362   -2.2543   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8381   -0.7656   -2.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8562   -0.1086   -2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935    1.5222   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436   -1.8505    0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2435   -0.8782    1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275   -1.6349    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579   -0.1591    2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835    1.8232    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411    2.3116    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590    2.0115    0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350   -1.3525    0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837    0.1707    2.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290    1.6026    1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537   -0.7037    2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672    1.0604    2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9406    2.0784   -0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162    1.4678   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6714    2.2213   -0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23  4  1  0
 23  8  1  0
 20  9  1  0
 18 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  1
  9 34  1  6
 10 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  1
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
M  END


  Mrv1652303231704102D          

 27 30  0  0  1  0            999 V2000
    3.1508    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7280    1.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799    1.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315    0.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0584   -0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4023   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 14 26  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0062522

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,16-18,24H,5-12H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1

> <INCHI_KEY>
RCFJDVCRANOZEL-CEGNMAFCSA-N

> <FORMULA>
C21H30O3

> <MOLECULAR_WEIGHT>
330.468

> <EXACT_MASS>
330.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.85417770969193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-one

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
3.0414341313333337

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.210460626201627

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.699503065253733

> <JCHEM_PKA_STRONGEST_BASIC>
-3.804971792450698

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
94.12859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062522
     RDKit          3D
pregn-5-ene-3,20-dione-17-ol
 54 57  0  0  0  0  0  0  0  0999 V2000
   -5.4795    0.8684    0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3794    0.6001   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4035    1.2014   -1.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3019   -0.3615    0.1740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5146   -0.9656    1.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3322   -1.4602   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134   -1.2427   -1.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1378   -0.8709   -0.5512 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2116   -0.3245   -0.8486 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9640   -1.1817   -1.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3342   -0.6327   -1.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9852   -0.0202   -0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3572    0.4638   -1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1399    0.1960   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1660    0.7738    0.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6212   -0.8218    0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056   -0.6243    1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3708    0.1851    0.3463 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5508    1.6314    0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9541   -0.2842    0.4722 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1771    0.5023    1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2783    0.2500    1.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252    0.1957    0.1761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9105    1.5323   -0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2144    1.6448    1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3919    1.2103    0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7701   -0.0656    1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7325   -0.3365    2.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500   -2.4681   -0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1462   -1.2971   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386   -2.2540   -2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1260   -0.5175   -2.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0406   -1.7389    0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357    0.6996   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345   -1.0496   -2.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9362   -2.2543   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8381   -0.7656   -2.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8562   -0.1086   -2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935    1.5222   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436   -1.8505    0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2435   -0.8782    1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275   -1.6349    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579   -0.1591    2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835    1.8232    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411    2.3116    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590    2.0115    0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350   -1.3525    0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837    0.1707    2.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290    1.6026    1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537   -0.7037    2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672    1.0604    2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9406    2.0784   -0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162    1.4678   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6714    2.2213   -0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23  4  1  0
 23  8  1  0
 20  9  1  0
 18 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  1
  9 34  1  6
 10 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  1
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
M  END

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  H   UNK     0       5.882   1.583   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.826   3.340   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.453   2.075   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.976   3.524   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.445   0.898   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.398   1.854   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0       3.842  -0.136   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0       6.351  -1.043   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10   16                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   10                                             
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5    2   11   12                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   26                                             
CONECT   15   14                                                            
CONECT   16   14    2   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   14   20   27                                             
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0062522
HETATM    1  C1  UNL     1      -5.480   0.868   0.819  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.379   0.600  -0.148  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.403   1.201  -1.206  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.302  -0.362   0.174  1.00  0.00           C  
HETATM    5  O2  UNL     1      -3.515  -0.966   1.413  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.332  -1.460  -0.902  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.013  -1.243  -1.670  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.138  -0.871  -0.551  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.212  -0.325  -0.849  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.964  -1.182  -1.852  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.334  -0.633  -1.937  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.985  -0.020  -0.977  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.357   0.464  -1.246  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.140   0.196  -0.018  1.00  0.00           C  
HETATM   15  O3  UNL     1       6.166   0.774   0.231  1.00  0.00           O  
HETATM   16  C13 UNL     1       4.621  -0.822   0.918  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.206  -0.624   1.329  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.371   0.185   0.346  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.551   1.631   0.755  1.00  0.00           C  
HETATM   20  C17 UNL     1       0.954  -0.284   0.472  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.177   0.502   1.496  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.278   0.250   1.544  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.925   0.196   0.176  1.00  0.00           C  
HETATM   24  C21 UNL     1      -1.910   1.532  -0.507  1.00  0.00           C  
HETATM   25  H1  UNL     1      -5.214   1.645   1.565  1.00  0.00           H  
HETATM   26  H2  UNL     1      -6.392   1.210   0.304  1.00  0.00           H  
HETATM   27  H3  UNL     1      -5.770  -0.066   1.372  1.00  0.00           H  
HETATM   28  H4  UNL     1      -3.732  -0.336   2.118  1.00  0.00           H  
HETATM   29  H5  UNL     1      -3.350  -2.468  -0.435  1.00  0.00           H  
HETATM   30  H6  UNL     1      -4.146  -1.297  -1.605  1.00  0.00           H  
HETATM   31  H7  UNL     1      -1.739  -2.254  -2.056  1.00  0.00           H  
HETATM   32  H8  UNL     1      -2.126  -0.518  -2.472  1.00  0.00           H  
HETATM   33  H9  UNL     1      -1.041  -1.739   0.133  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.236   0.700  -1.260  1.00  0.00           H  
HETATM   35  H11 UNL     1       0.434  -1.050  -2.829  1.00  0.00           H  
HETATM   36  H12 UNL     1       0.936  -2.254  -1.594  1.00  0.00           H  
HETATM   37  H13 UNL     1       2.838  -0.766  -2.920  1.00  0.00           H  
HETATM   38  H14 UNL     1       4.856  -0.109  -2.067  1.00  0.00           H  
HETATM   39  H15 UNL     1       4.393   1.522  -1.560  1.00  0.00           H  
HETATM   40  H16 UNL     1       4.744  -1.850   0.467  1.00  0.00           H  
HETATM   41  H17 UNL     1       5.243  -0.878   1.855  1.00  0.00           H  
HETATM   42  H18 UNL     1       2.727  -1.635   1.464  1.00  0.00           H  
HETATM   43  H19 UNL     1       3.158  -0.159   2.347  1.00  0.00           H  
HETATM   44  H20 UNL     1       2.383   1.823   1.812  1.00  0.00           H  
HETATM   45  H21 UNL     1       1.841   2.312   0.203  1.00  0.00           H  
HETATM   46  H22 UNL     1       3.559   2.012   0.493  1.00  0.00           H  
HETATM   47  H23 UNL     1       0.935  -1.352   0.846  1.00  0.00           H  
HETATM   48  H24 UNL     1       0.584   0.171   2.499  1.00  0.00           H  
HETATM   49  H25 UNL     1       0.329   1.603   1.368  1.00  0.00           H  
HETATM   50  H26 UNL     1      -1.554  -0.704   2.060  1.00  0.00           H  
HETATM   51  H27 UNL     1      -1.767   1.060   2.099  1.00  0.00           H  
HETATM   52  H28 UNL     1      -0.941   2.078  -0.383  1.00  0.00           H  
HETATM   53  H29 UNL     1      -2.116   1.468  -1.591  1.00  0.00           H  
HETATM   54  H30 UNL     1      -2.671   2.221  -0.080  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3    4
CONECT    4    5    6   23
CONECT    5   28
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9   23   33
CONECT    9   10   20   34
CONECT   10   11   35   36
CONECT   11   12   12   37
CONECT   12   13   18
CONECT   13   14   38   39
CONECT   14   15   15   16
CONECT   16   17   40   41
CONECT   17   18   42   43
CONECT   18   19   20
CONECT   19   44   45   46
CONECT   20   21   47
CONECT   21   22   48   49
CONECT   22   23   50   51
CONECT   23   24
CONECT   24   52   53   54
END

HMDB0062522
     RDKit          3D
pregn-5-ene-3,20-dione-17-ol
 54 57  0  0  0  0  0  0  0  0999 V2000
   -5.4795    0.8684    0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3794    0.6001   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4035    1.2014   -1.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3019   -0.3615    0.1740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5146   -0.9656    1.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3322   -1.4602   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134   -1.2427   -1.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1378   -0.8709   -0.5512 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2116   -0.3245   -0.8486 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9640   -1.1817   -1.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3342   -0.6327   -1.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9852   -0.0202   -0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3572    0.4638   -1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1399    0.1960   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1660    0.7738    0.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6212   -0.8218    0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056   -0.6243    1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3708    0.1851    0.3463 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5508    1.6314    0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9541   -0.2842    0.4722 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1771    0.5023    1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2783    0.2500    1.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252    0.1957    0.1761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9105    1.5323   -0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2144    1.6448    1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3919    1.2103    0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7701   -0.0656    1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7325   -0.3365    2.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500   -2.4681   -0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1462   -1.2971   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386   -2.2540   -2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1260   -0.5175   -2.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0406   -1.7389    0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357    0.6996   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345   -1.0496   -2.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9362   -2.2543   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8381   -0.7656   -2.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8562   -0.1086   -2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935    1.5222   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436   -1.8505    0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2435   -0.8782    1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275   -1.6349    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579   -0.1591    2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835    1.8232    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411    2.3116    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590    2.0115    0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350   -1.3525    0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837    0.1707    2.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290    1.6026    1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537   -0.7037    2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672    1.0604    2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9406    2.0784   -0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162    1.4678   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6714    2.2213   -0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23  4  1  0
 23  8  1  0
 20  9  1  0
 18 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  1
  9 34  1  6
 10 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  1
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
17-Hydroxypregnenedione	ChEBI
Pregn-5-ene-3,20-dione-17-ol	ChEBI
17a-Hydroxypregn-5-ene-3,20-dione	Generator
17Α-hydroxypregn-5-ene-3,20-dione	Generator

Chemical Formula

C₂₁H₃₀O₃

Average Molecular Weight

330.468

Monoisotopic Molecular Weight

330.219494826

IUPAC Name

(1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-one

Traditional Name

(1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-one

CAS Registry Number

641-80-5

SMILES

[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CC(=O)CC[C@]12C

InChI Identifier

InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,16-18,24H,5-12H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1

InChI Key

RCFJDVCRANOZEL-CEGNMAFCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

Progestogin-skeleton
20-oxosteroid
3-oxo-delta-5-steroid
3-oxosteroid
17-hydroxysteroid
Oxosteroid
Hydroxysteroid
Delta-5-steroid
Alpha-hydroxy ketone
Cyclic alcohol
Tertiary alcohol
Cyclic ketone
Ketone
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

17alpha-hydroxy steroid (CHEBI:63843 )
20-oxo steroid (CHEBI:63843 )
C21-steroid (CHEBI:63843 )
3-oxo Delta(5)-steroid (CHEBI:63843 )

Ontology

Not Available

Exogenous (HMDB: HMDB0062522)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.021 g/l	ALOGPS
LogP	3.33	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.33	ALOGPS
logP	3.04	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.7	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	94.13 m³·mol⁻¹	ChemAxon
Polarizability	37.85 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	180.864	31661259
DarkChem	[M-H]-	176.067	31661259
DeepCCS	[M-2H]-	213.549	30932474
DeepCCS	[M+Na]+	188.678	30932474
AllCCS	[M+H]+	182.8	32859911
AllCCS	[M+H-H2O]+	180.0	32859911
AllCCS	[M+NH4]+	185.4	32859911
AllCCS	[M+Na]+	186.2	32859911
AllCCS	[M-H]-	188.8	32859911
AllCCS	[M+Na-2H]-	189.2	32859911
AllCCS	[M+HCOO]-	189.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm √ó 2.1 mm; 1.7 Œºmparticle diameter). Predicted by Afia on May 17, 2022.	6.53 minutes	32390414
Predicted by Siyang on May 30, 2022	16.207 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.99 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2611.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	376.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	207.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	183.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	412.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	663.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	695.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	80.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1342.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	460.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1455.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	434.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	443.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	288.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	432.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
pregn-5-ene-3,20-dione-17-ol	[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CC(=O)CC[C@]12C	3087.6	Standard polar	33892256
pregn-5-ene-3,20-dione-17-ol	[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CC(=O)CC[C@]12C	2729.1	Standard non polar	33892256
pregn-5-ene-3,20-dione-17-ol	[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CC(=O)CC[C@]12C	2862.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
pregn-5-ene-3,20-dione-17-ol,1TMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2949.3	Semi standard non polar	33892256
pregn-5-ene-3,20-dione-17-ol,1TMS,isomer #2	CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	2940.8	Semi standard non polar	33892256
pregn-5-ene-3,20-dione-17-ol,1TMS,isomer #3	CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3010.3	Semi standard non polar	33892256
pregn-5-ene-3,20-dione-17-ol,1TMS,isomer #4	C=C(O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2854.0	Semi standard non polar	33892256
pregn-5-ene-3,20-dione-17-ol,2TMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	2983.8	Semi standard non polar	33892256
pregn-5-ene-3,20-dione-17-ol,2TMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	2862.0	Standard non polar	33892256
pregn-5-ene-3,20-dione-17-ol,2TMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3227.2	Standard polar	33892256
pregn-5-ene-3,20-dione-17-ol,2TMS,isomer #2	CC(=O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3070.0	Semi standard non polar	33892256
pregn-5-ene-3,20-dione-17-ol,2TMS,isomer #2	CC(=O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	2930.5	Standard non polar	33892256
pregn-5-ene-3,20-dione-17-ol,2TMS,isomer #2	CC(=O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3275.6	Standard polar	33892256
pregn-5-ene-3,20-dione-17-ol,2TMS,isomer #3	C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2951.3	Semi standard non polar	33892256
pregn-5-ene-3,20-dione-17-ol,2TMS,isomer #3	C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2865.8	Standard non polar	33892256
pregn-5-ene-3,20-dione-17-ol,2TMS,isomer #3	C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	3265.8	Standard polar	33892256
pregn-5-ene-3,20-dione-17-ol,2TMS,isomer #4	C=C(O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	2878.6	Semi standard non polar	33892256
pregn-5-ene-3,20-dione-17-ol,2TMS,isomer #4	C=C(O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	2821.2	Standard non polar	33892256
pregn-5-ene-3,20-dione-17-ol,2TMS,isomer #4	C=C(O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3342.2	Standard polar	33892256
pregn-5-ene-3,20-dione-17-ol,2TMS,isomer #5	C=C(O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	2965.7	Semi standard non polar	33892256
pregn-5-ene-3,20-dione-17-ol,2TMS,isomer #5	C=C(O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	2891.9	Standard non polar	33892256
pregn-5-ene-3,20-dione-17-ol,2TMS,isomer #5	C=C(O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3388.6	Standard polar	33892256
pregn-5-ene-3,20-dione-17-ol,3TMS,isomer #1	C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	2969.0	Semi standard non polar	33892256
pregn-5-ene-3,20-dione-17-ol,3TMS,isomer #1	C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	2917.3	Standard non polar	33892256
pregn-5-ene-3,20-dione-17-ol,3TMS,isomer #1	C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3266.9	Standard polar	33892256
pregn-5-ene-3,20-dione-17-ol,3TMS,isomer #2	C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3045.4	Semi standard non polar	33892256
pregn-5-ene-3,20-dione-17-ol,3TMS,isomer #2	C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	2970.4	Standard non polar	33892256
pregn-5-ene-3,20-dione-17-ol,3TMS,isomer #2	C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3342.5	Standard polar	33892256
pregn-5-ene-3,20-dione-17-ol,1TBDMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	3177.2	Semi standard non polar	33892256
pregn-5-ene-3,20-dione-17-ol,1TBDMS,isomer #2	CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3202.3	Semi standard non polar	33892256
pregn-5-ene-3,20-dione-17-ol,1TBDMS,isomer #3	CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3254.3	Semi standard non polar	33892256
pregn-5-ene-3,20-dione-17-ol,1TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	3128.0	Semi standard non polar	33892256
pregn-5-ene-3,20-dione-17-ol,2TBDMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3479.6	Semi standard non polar	33892256
pregn-5-ene-3,20-dione-17-ol,2TBDMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3269.1	Standard non polar	33892256
pregn-5-ene-3,20-dione-17-ol,2TBDMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3435.4	Standard polar	33892256
pregn-5-ene-3,20-dione-17-ol,2TBDMS,isomer #2	CC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3549.3	Semi standard non polar	33892256
pregn-5-ene-3,20-dione-17-ol,2TBDMS,isomer #2	CC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3394.2	Standard non polar	33892256
pregn-5-ene-3,20-dione-17-ol,2TBDMS,isomer #2	CC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3493.0	Standard polar	33892256
pregn-5-ene-3,20-dione-17-ol,2TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	3483.5	Semi standard non polar	33892256
pregn-5-ene-3,20-dione-17-ol,2TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	3394.2	Standard non polar	33892256
pregn-5-ene-3,20-dione-17-ol,2TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	3468.4	Standard polar	33892256
pregn-5-ene-3,20-dione-17-ol,2TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3407.4	Semi standard non polar	33892256
pregn-5-ene-3,20-dione-17-ol,2TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3204.0	Standard non polar	33892256
pregn-5-ene-3,20-dione-17-ol,2TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3553.6	Standard polar	33892256
pregn-5-ene-3,20-dione-17-ol,2TBDMS,isomer #5	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3475.8	Semi standard non polar	33892256
pregn-5-ene-3,20-dione-17-ol,2TBDMS,isomer #5	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3326.4	Standard non polar	33892256
pregn-5-ene-3,20-dione-17-ol,2TBDMS,isomer #5	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3611.1	Standard polar	33892256
pregn-5-ene-3,20-dione-17-ol,3TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3730.0	Semi standard non polar	33892256
pregn-5-ene-3,20-dione-17-ol,3TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3451.4	Standard non polar	33892256
pregn-5-ene-3,20-dione-17-ol,3TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3498.8	Standard polar	33892256
pregn-5-ene-3,20-dione-17-ol,3TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3781.7	Semi standard non polar	33892256
pregn-5-ene-3,20-dione-17-ol,3TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3574.2	Standard non polar	33892256
pregn-5-ene-3,20-dione-17-ol,3TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3603.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - pregn-5-ene-3,20-dione-17-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-000l-2293000000-3f84e69c5b4f043d6ae1	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - pregn-5-ene-3,20-dione-17-ol GC-MS (1 TMS) - 70eV, Positive	splash10-000l-2129000000-25603f69bd129c1be80b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - pregn-5-ene-3,20-dione-17-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pregn-5-ene-3,20-dione-17-ol 10V, Positive-QTOF	splash10-001i-0029000000-17918d63f9e8057875b6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pregn-5-ene-3,20-dione-17-ol 20V, Positive-QTOF	splash10-0lzi-0195000000-aaadc0f0571b58f1cf00	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pregn-5-ene-3,20-dione-17-ol 40V, Positive-QTOF	splash10-03g1-1890000000-86de16931486bf08908c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pregn-5-ene-3,20-dione-17-ol 10V, Negative-QTOF	splash10-004i-0009000000-b829a295d3e0dcdcb3f2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pregn-5-ene-3,20-dione-17-ol 20V, Negative-QTOF	splash10-002r-0097000000-41db31593b4f58cd4bc4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pregn-5-ene-3,20-dione-17-ol 40V, Negative-QTOF	splash10-0bti-1092000000-4e44e3cf0e0a382463bf	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pregn-5-ene-3,20-dione-17-ol 10V, Positive-QTOF	splash10-01q9-0029000000-7eb5acae492a5cfc823c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pregn-5-ene-3,20-dione-17-ol 20V, Positive-QTOF	splash10-03dj-0932000000-2e6219142687653434de	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pregn-5-ene-3,20-dione-17-ol 40V, Positive-QTOF	splash10-02vl-3930000000-961d2af7b4033ae6eeff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pregn-5-ene-3,20-dione-17-ol 10V, Negative-QTOF	splash10-004i-0039000000-8b733a2d2a661578ddbe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pregn-5-ene-3,20-dione-17-ol 20V, Negative-QTOF	splash10-004r-0049000000-1387b7ed039fc5504c87	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pregn-5-ene-3,20-dione-17-ol 40V, Negative-QTOF	splash10-00kr-0091000000-bb64f34fa17dd096a1bc	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

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

192722

PDB ID

Not Available

ChEBI ID

63843

Food Biomarker Ontology

Not Available

VMH ID

M02761

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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for pregn-5-ene-3,20-dione-17-ol (HMDB0062522)

MOL for HMDB0062522 (pregn-5-ene-3,20-dione-17-ol)

3D MOL for HMDB0062522 (pregn-5-ene-3,20-dione-17-ol)

3D SDF for HMDB0062522 (pregn-5-ene-3,20-dione-17-ol)

3D-SDF for HMDB0062522 (pregn-5-ene-3,20-dione-17-ol)

PDB for HMDB0062522 (pregn-5-ene-3,20-dione-17-ol)

3D PDB for HMDB0062522 (pregn-5-ene-3,20-dione-17-ol)

SMILES for HMDB0062522 (pregn-5-ene-3,20-dione-17-ol)

INCHI for HMDB0062522 (pregn-5-ene-3,20-dione-17-ol)

Structure for HMDB0062522 (pregn-5-ene-3,20-dione-17-ol)

3D Structure for HMDB0062522 (pregn-5-ene-3,20-dione-17-ol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra