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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 03:10:47 UTC

Update Date

2022-03-07 03:17:55 UTC

HMDB ID

HMDB0062521

Secondary Accession Numbers

HMDB62521

Metabolite Identification

Common Name

pregn-5-ene-3,20-dione

Description

pregn-5-ene-3,20-dione is classified as a gluco/mineralocorticoids, progestogin or a Gluco/mineralocorticoids, progestogin derivative. Gluco/mineralocorticoids, progestogins are steroids with a structure based on a hydroxylated prostane moiety. pregn-5-ene-3,20-dione is considered to be practically insoluble (in water) and relatively neutral

Structure

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


  Mrv1652306031608362D          

 27 30  0  0  1  0            999 V2000
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3705    2.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    0.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951   -0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13  1  1  0  0  0  0
 14  4  2  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 17 13  1  6  0  0  0
 18  7  1  0  0  0  0
 18 16  1  0  0  0  0
 19  9  1  0  0  0  0
 19 16  1  0  0  0  0
 20  2  1  6  0  0  0
 20 10  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21  3  1  6  0  0  0
 21 11  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 13  2  0  0  0  0
 23 15  2  0  0  0  0
 16 24  1  6  0  0  0
 17 25  1  1  0  0  0
 18 26  1  1  0  0  0
 19 27  1  1  0  0  0
M  END

HMDB0062521
     RDKit          3D
pregn-5-ene-3,20-dione
 53 56  0  0  0  0  0  0  0  0999 V2000
   -5.6403   -1.0666   -0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135   -1.2555   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8723   -2.3095    0.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2443   -0.2011   -0.6939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5695    1.0916    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084    1.7339    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2348    0.8725   -0.3467 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1720    0.9374    0.1094 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8065    2.1553   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174    2.1914   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8868    1.1242    0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3209    1.3499    0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1326    0.4131   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3412    0.4732   -0.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709   -0.5687   -0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2584   -1.2090   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047   -0.2362    0.3296 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1311   -0.6208    1.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911   -0.2309   -0.3835 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2854   -1.5501   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0852   -1.4808   -0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8792   -0.5032   -0.1166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9593   -0.8081    1.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9609   -0.0172   -0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8627   -1.3246   -1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3058   -1.7274   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0982    0.0756   -1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1242    0.8536    0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1183    1.7983   -0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588    1.6218    1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1926    2.7957    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261    1.0884   -1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778    1.1220    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396    1.9304   -1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327    3.0524   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7137    3.1860   -0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6108    2.3973    0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348    1.0736    1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668   -0.1591   -1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2011   -1.4076   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5120   -2.0304    0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319   -1.7203   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348   -1.6909    1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7250    0.0007    2.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762   -0.5654    2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956   -0.0996   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1984   -1.8745    0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475   -2.3173   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9342   -1.1011   -1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123   -2.5069   -0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7180   -1.8770    1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2838   -0.1887    1.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0152   -0.6898    1.7195 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  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22  4  1  0
 22  7  1  0
 19  8  1  0
 17 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  6
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  6
  8 33  1  1
  9 34  1  0
  9 35  1  0
 10 36  1  0
 12 37  1  0
 12 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  6
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
M  END


  Mrv1652306031608362D          

 27 30  0  0  1  0            999 V2000
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3705    2.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    0.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951   -0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13  1  1  0  0  0  0
 14  4  2  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 17 13  1  6  0  0  0
 18  7  1  0  0  0  0
 18 16  1  0  0  0  0
 19  9  1  0  0  0  0
 19 16  1  0  0  0  0
 20  2  1  6  0  0  0
 20 10  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21  3  1  6  0  0  0
 21 11  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 13  2  0  0  0  0
 23 15  2  0  0  0  0
 16 24  1  6  0  0  0
 17 25  1  1  0  0  0
 18 26  1  1  0  0  0
 19 27  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0062521

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,16-19H,5-12H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1

> <INCHI_KEY>
MNRHZPCIEGLWGK-LEKSSAKUSA-N

> <FORMULA>
C21H30O2

> <MOLECULAR_WEIGHT>
314.469

> <EXACT_MASS>
314.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.186612132049675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
3.7888592543333335

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.40332583223539

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.227566456003093

> <JCHEM_PKA_STRONGEST_BASIC>
-7.091014044945501

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
92.72859999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.68e-03 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0062521
     RDKit          3D
pregn-5-ene-3,20-dione
 53 56  0  0  0  0  0  0  0  0999 V2000
   -5.6403   -1.0666   -0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135   -1.2555   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8723   -2.3095    0.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2443   -0.2011   -0.6939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5695    1.0916    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084    1.7339    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2348    0.8725   -0.3467 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1720    0.9374    0.1094 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8065    2.1553   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174    2.1914   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8868    1.1242    0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3209    1.3499    0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1326    0.4131   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3412    0.4732   -0.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709   -0.5687   -0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2584   -1.2090   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047   -0.2362    0.3296 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1311   -0.6208    1.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911   -0.2309   -0.3835 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2854   -1.5501   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0852   -1.4808   -0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8792   -0.5032   -0.1166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9593   -0.8081    1.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9609   -0.0172   -0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8627   -1.3246   -1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3058   -1.7274   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0982    0.0756   -1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1242    0.8536    0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1183    1.7983   -0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588    1.6218    1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1926    2.7957    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261    1.0884   -1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778    1.1220    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396    1.9304   -1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327    3.0524   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7137    3.1860   -0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6108    2.3973    0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348    1.0736    1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668   -0.1591   -1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2011   -1.4076   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5120   -2.0304    0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319   -1.7203   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348   -1.6909    1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7250    0.0007    2.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762   -0.5654    2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956   -0.0996   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1984   -1.8745    0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475   -2.3173   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9342   -1.1011   -1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123   -2.5069   -0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7180   -1.8770    1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2838   -0.1887    1.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0152   -0.6898    1.7195 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  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22  4  1  0
 22  7  1  0
 19  8  1  0
 17 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  6
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  6
  8 33  1  1
  9 34  1  0
  9 35  1  0
 10 36  1  0
 12 37  1  0
 12 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  6
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       0.452   2.809   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.487   2.489   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.791   3.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.541  -1.585   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.025  -1.314   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.495   0.325   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.770  -0.539   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.519   1.947   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.971   2.761   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.003   2.218   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.455   3.032   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.049  -0.678   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.978   3.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.533  -0.407   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.042   0.499   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.502   0.135   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.923   1.804   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.986   0.406   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.494   1.312   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.010   1.041   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.462   1.854   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.558   4.447   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      13.558   0.228   0.000  0.00  0.00           O+0
HETATM   24  H   UNK     0       5.509  -1.043   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       1.411   1.514   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       5.978   1.583   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       8.017  -0.136   0.000  0.00  0.00           H+0
CONECT    1   13                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4    5   14                                                       
CONECT    5    4   16                                                       
CONECT    6    7   17                                                       
CONECT    7    6   18                                                       
CONECT    8   10   15                                                       
CONECT    9   11   19                                                       
CONECT   10    8   20                                                       
CONECT   11    9   21                                                       
CONECT   12   14   15                                                       
CONECT   13    1   17   22                                                  
CONECT   14    4   12   20                                                  
CONECT   15    8   12   23                                                  
CONECT   16    5   18   19   24                                             
CONECT   17    6   13   21   25                                             
CONECT   18    7   16   21   26                                             
CONECT   19    9   16   20   27                                             
CONECT   20    2   10   14   19                                             
CONECT   21    3   11   17   18                                             
CONECT   22   13                                                            
CONECT   23   15                                                            
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26   18                                                            
CONECT   27   19                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0062521
HETATM    1  C1  UNL     1      -5.640  -1.067  -0.791  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.213  -1.256  -0.451  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.872  -2.310   0.036  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.244  -0.201  -0.694  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.569   1.092   0.067  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.208   1.734   0.372  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.235   0.872  -0.347  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.172   0.937   0.109  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.806   2.155  -0.586  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.217   2.191  -0.114  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.887   1.124   0.294  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.321   1.350   0.742  1.00  0.00           C  
HETATM   13  C12 UNL     1       5.133   0.413  -0.072  1.00  0.00           C  
HETATM   14  O2  UNL     1       6.341   0.473  -0.018  1.00  0.00           O  
HETATM   15  C13 UNL     1       4.471  -0.569  -0.927  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.258  -1.209  -0.335  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.305  -0.236   0.330  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.131  -0.621   1.787  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.991  -0.231  -0.384  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.285  -1.550  -0.224  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.085  -1.481  -0.901  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.879  -0.503  -0.117  1.00  0.00           C  
HETATM   23  C21 UNL     1      -1.959  -0.808   1.355  1.00  0.00           C  
HETATM   24  H1  UNL     1      -5.961  -0.017  -0.599  1.00  0.00           H  
HETATM   25  H2  UNL     1      -5.863  -1.325  -1.862  1.00  0.00           H  
HETATM   26  H3  UNL     1      -6.306  -1.727  -0.171  1.00  0.00           H  
HETATM   27  H4  UNL     1      -3.098   0.076  -1.755  1.00  0.00           H  
HETATM   28  H5  UNL     1      -4.124   0.854   0.977  1.00  0.00           H  
HETATM   29  H6  UNL     1      -4.118   1.798  -0.557  1.00  0.00           H  
HETATM   30  H7  UNL     1      -2.059   1.622   1.460  1.00  0.00           H  
HETATM   31  H8  UNL     1      -2.193   2.796   0.052  1.00  0.00           H  
HETATM   32  H9  UNL     1      -1.326   1.088  -1.437  1.00  0.00           H  
HETATM   33  H10 UNL     1       0.278   1.122   1.193  1.00  0.00           H  
HETATM   34  H11 UNL     1       0.740   1.930  -1.673  1.00  0.00           H  
HETATM   35  H12 UNL     1       0.233   3.052  -0.299  1.00  0.00           H  
HETATM   36  H13 UNL     1       2.714   3.186  -0.115  1.00  0.00           H  
HETATM   37  H14 UNL     1       4.611   2.397   0.576  1.00  0.00           H  
HETATM   38  H15 UNL     1       4.335   1.074   1.818  1.00  0.00           H  
HETATM   39  H16 UNL     1       4.267  -0.159  -1.960  1.00  0.00           H  
HETATM   40  H17 UNL     1       5.201  -1.408  -1.123  1.00  0.00           H  
HETATM   41  H18 UNL     1       3.512  -2.030   0.366  1.00  0.00           H  
HETATM   42  H19 UNL     1       2.732  -1.720  -1.194  1.00  0.00           H  
HETATM   43  H20 UNL     1       2.435  -1.691   1.892  1.00  0.00           H  
HETATM   44  H21 UNL     1       2.725   0.001   2.466  1.00  0.00           H  
HETATM   45  H22 UNL     1       1.076  -0.565   2.123  1.00  0.00           H  
HETATM   46  H23 UNL     1       1.196  -0.100  -1.473  1.00  0.00           H  
HETATM   47  H24 UNL     1       0.198  -1.874   0.819  1.00  0.00           H  
HETATM   48  H25 UNL     1       0.848  -2.317  -0.768  1.00  0.00           H  
HETATM   49  H26 UNL     1      -0.934  -1.101  -1.915  1.00  0.00           H  
HETATM   50  H27 UNL     1      -1.512  -2.507  -0.891  1.00  0.00           H  
HETATM   51  H28 UNL     1      -1.718  -1.877   1.514  1.00  0.00           H  
HETATM   52  H29 UNL     1      -1.284  -0.189   1.977  1.00  0.00           H  
HETATM   53  H30 UNL     1      -3.015  -0.690   1.720  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    3    4
CONECT    4    5   22   27
CONECT    5    6   28   29
CONECT    6    7   30   31
CONECT    7    8   22   32
CONECT    8    9   19   33
CONECT    9   10   34   35
CONECT   10   11   11   36
CONECT   11   12   17
CONECT   12   13   37   38
CONECT   13   14   14   15
CONECT   15   16   39   40
CONECT   16   17   41   42
CONECT   17   18   19
CONECT   18   43   44   45
CONECT   19   20   46
CONECT   20   21   47   48
CONECT   21   22   49   50
CONECT   22   23
CONECT   23   51   52   53
END

HMDB0062521
     RDKit          3D
pregn-5-ene-3,20-dione
 53 56  0  0  0  0  0  0  0  0999 V2000
   -5.6403   -1.0666   -0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135   -1.2555   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8723   -2.3095    0.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2443   -0.2011   -0.6939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5695    1.0916    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084    1.7339    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2348    0.8725   -0.3467 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1720    0.9374    0.1094 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8065    2.1553   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174    2.1914   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8868    1.1242    0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3209    1.3499    0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1326    0.4131   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3412    0.4732   -0.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709   -0.5687   -0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2584   -1.2090   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047   -0.2362    0.3296 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1311   -0.6208    1.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911   -0.2309   -0.3835 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2854   -1.5501   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0852   -1.4808   -0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8792   -0.5032   -0.1166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9593   -0.8081    1.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9609   -0.0172   -0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8627   -1.3246   -1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3058   -1.7274   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0982    0.0756   -1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1242    0.8536    0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1183    1.7983   -0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588    1.6218    1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1926    2.7957    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261    1.0884   -1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778    1.1220    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396    1.9304   -1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327    3.0524   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7137    3.1860   -0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6108    2.3973    0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348    1.0736    1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668   -0.1591   -1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2011   -1.4076   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5120   -2.0304    0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319   -1.7203   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348   -1.6909    1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7250    0.0007    2.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762   -0.5654    2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956   -0.0996   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1984   -1.8745    0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475   -2.3173   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9342   -1.1011   -1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123   -2.5069   -0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7180   -1.8770    1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2838   -0.1887    1.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0152   -0.6898    1.7195 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  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22  4  1  0
 22  7  1  0
 19  8  1  0
 17 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  6
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  6
  8 33  1  1
  9 34  1  0
  9 35  1  0
 10 36  1  0
 12 37  1  0
 12 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  6
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Pregnene-3,20-dione	ChEBI

Chemical Formula

C₂₁H₃₀O₂

Average Molecular Weight

314.469

Monoisotopic Molecular Weight

314.224580206

IUPAC Name

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

Traditional Name

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

CAS Registry Number

1236-09-5

SMILES

[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)=O

InChI Identifier

InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,16-19H,5-12H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1

InChI Key

MNRHZPCIEGLWGK-LEKSSAKUSA-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
Oxosteroid
3-oxosteroid
3-oxo-delta-5-steroid
Delta-5-steroid
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

20-oxo steroid (CHEBI:63837 )
C21-steroid (CHEBI:63837 )
3-oxo Delta(5)-steroid (CHEBI:63837 )

Ontology

Not Available

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	0.0077 g/l	ALOGPS
LogP	3.89	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.89	ALOGPS
logP	3.79	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	16.23	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	92.73 m³·mol⁻¹	ChemAxon
Polarizability	37.19 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	177.911	31661259
DarkChem	[M-H]-	174.229	31661259
DeepCCS	[M-2H]-	209.0	30932474
DeepCCS	[M+Na]+	183.37	30932474
AllCCS	[M+H]+	180.2	32859911
AllCCS	[M+H-H2O]+	177.3	32859911
AllCCS	[M+NH4]+	182.8	32859911
AllCCS	[M+Na]+	183.6	32859911
AllCCS	[M-H]-	186.9	32859911
AllCCS	[M+Na-2H]-	187.2	32859911
AllCCS	[M+HCOO]-	187.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
pregn-5-ene-3,20-dione	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)=O	2977.2	Standard polar	33892256
pregn-5-ene-3,20-dione	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)=O	2664.4	Standard non polar	33892256
pregn-5-ene-3,20-dione	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)=O	2797.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
pregn-5-ene-3,20-dione,1TMS,isomer #1	CC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2804.2	Semi standard non polar	33892256
pregn-5-ene-3,20-dione,1TMS,isomer #1	CC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2725.8	Standard non polar	33892256
pregn-5-ene-3,20-dione,1TMS,isomer #1	CC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3100.7	Standard polar	33892256
pregn-5-ene-3,20-dione,1TMS,isomer #2	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	2814.5	Semi standard non polar	33892256
pregn-5-ene-3,20-dione,1TMS,isomer #2	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	2675.2	Standard non polar	33892256
pregn-5-ene-3,20-dione,1TMS,isomer #2	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3128.6	Standard polar	33892256
pregn-5-ene-3,20-dione,1TMS,isomer #3	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	2864.1	Semi standard non polar	33892256
pregn-5-ene-3,20-dione,1TMS,isomer #3	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	2770.2	Standard non polar	33892256
pregn-5-ene-3,20-dione,1TMS,isomer #3	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3157.2	Standard polar	33892256
pregn-5-ene-3,20-dione,1TMS,isomer #4	C=C(O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2809.3	Semi standard non polar	33892256
pregn-5-ene-3,20-dione,1TMS,isomer #4	C=C(O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2720.5	Standard non polar	33892256
pregn-5-ene-3,20-dione,1TMS,isomer #4	C=C(O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3202.5	Standard polar	33892256
pregn-5-ene-3,20-dione,2TMS,isomer #1	CC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	2860.6	Semi standard non polar	33892256
pregn-5-ene-3,20-dione,2TMS,isomer #1	CC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	2796.6	Standard non polar	33892256
pregn-5-ene-3,20-dione,2TMS,isomer #1	CC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3156.2	Standard polar	33892256
pregn-5-ene-3,20-dione,2TMS,isomer #2	CC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	2910.6	Semi standard non polar	33892256
pregn-5-ene-3,20-dione,2TMS,isomer #2	CC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	2865.0	Standard non polar	33892256
pregn-5-ene-3,20-dione,2TMS,isomer #2	CC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3199.7	Standard polar	33892256
pregn-5-ene-3,20-dione,2TMS,isomer #3	C=C(O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	2842.7	Semi standard non polar	33892256
pregn-5-ene-3,20-dione,2TMS,isomer #3	C=C(O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	2786.4	Standard non polar	33892256
pregn-5-ene-3,20-dione,2TMS,isomer #3	C=C(O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3247.5	Standard polar	33892256
pregn-5-ene-3,20-dione,2TMS,isomer #4	C=C(O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	2904.7	Semi standard non polar	33892256
pregn-5-ene-3,20-dione,2TMS,isomer #4	C=C(O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	2848.4	Standard non polar	33892256
pregn-5-ene-3,20-dione,2TMS,isomer #4	C=C(O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3290.9	Standard polar	33892256
pregn-5-ene-3,20-dione,1TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3051.5	Semi standard non polar	33892256
pregn-5-ene-3,20-dione,1TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2983.5	Standard non polar	33892256
pregn-5-ene-3,20-dione,1TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3255.8	Standard polar	33892256
pregn-5-ene-3,20-dione,1TBDMS,isomer #2	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3051.3	Semi standard non polar	33892256
pregn-5-ene-3,20-dione,1TBDMS,isomer #2	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	2878.7	Standard non polar	33892256
pregn-5-ene-3,20-dione,1TBDMS,isomer #2	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3270.0	Standard polar	33892256
pregn-5-ene-3,20-dione,1TBDMS,isomer #3	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3109.0	Semi standard non polar	33892256
pregn-5-ene-3,20-dione,1TBDMS,isomer #3	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	2988.4	Standard non polar	33892256
pregn-5-ene-3,20-dione,1TBDMS,isomer #3	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3307.1	Standard polar	33892256
pregn-5-ene-3,20-dione,1TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3059.3	Semi standard non polar	33892256
pregn-5-ene-3,20-dione,1TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2984.0	Standard non polar	33892256
pregn-5-ene-3,20-dione,1TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3341.8	Standard polar	33892256
pregn-5-ene-3,20-dione,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3350.0	Semi standard non polar	33892256
pregn-5-ene-3,20-dione,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3178.8	Standard non polar	33892256
pregn-5-ene-3,20-dione,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3389.9	Standard polar	33892256
pregn-5-ene-3,20-dione,2TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3390.1	Semi standard non polar	33892256
pregn-5-ene-3,20-dione,2TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3293.9	Standard non polar	33892256
pregn-5-ene-3,20-dione,2TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3443.5	Standard polar	33892256
pregn-5-ene-3,20-dione,2TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3346.8	Semi standard non polar	33892256
pregn-5-ene-3,20-dione,2TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3162.4	Standard non polar	33892256
pregn-5-ene-3,20-dione,2TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C	3454.1	Standard polar	33892256
pregn-5-ene-3,20-dione,2TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3424.0	Semi standard non polar	33892256
pregn-5-ene-3,20-dione,2TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3272.5	Standard non polar	33892256
pregn-5-ene-3,20-dione,2TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3509.4	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 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-0290000000-3d84786df3b6d07df080	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - pregn-5-ene-3,20-dione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - pregn-5-ene-3,20-dione 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 10V, Positive-QTOF	splash10-014i-0169000000-6b603eeb79925e509bd9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pregn-5-ene-3,20-dione 20V, Positive-QTOF	splash10-05tk-0391000000-65d169e33081e25ef83b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pregn-5-ene-3,20-dione 40V, Positive-QTOF	splash10-052v-1390000000-dd0b32b79a8ebf4c8308	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pregn-5-ene-3,20-dione 10V, Negative-QTOF	splash10-03di-0019000000-1ba757fe6b847f19398c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pregn-5-ene-3,20-dione 20V, Negative-QTOF	splash10-03di-0039000000-58b97c9890b9d72be7dc	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pregn-5-ene-3,20-dione 40V, Negative-QTOF	splash10-0002-1090000000-e2565b4dae182413dc35	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pregn-5-ene-3,20-dione 10V, Negative-QTOF	splash10-03di-0009000000-2514638890974c4f71f3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pregn-5-ene-3,20-dione 20V, Negative-QTOF	splash10-03di-0049000000-83f78896ebe5b7d6bf53	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pregn-5-ene-3,20-dione 40V, Negative-QTOF	splash10-01pk-0093000000-a54ddccc7d82eb94c854	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pregn-5-ene-3,20-dione 10V, Positive-QTOF	splash10-014j-0089000000-a8996d2a5e8ea651a6f4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pregn-5-ene-3,20-dione 20V, Positive-QTOF	splash10-00os-0390000000-32248a9d9a7f7566f019	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pregn-5-ene-3,20-dione 40V, Positive-QTOF	splash10-052f-7920000000-e11e3c4a02e5f73192bb	2021-09-24	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

150901

PDB ID

Not Available

ChEBI ID

63837

Food Biomarker Ontology

Not Available

VMH ID

M02760

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 (HMDB0062521)

MOL for HMDB0062521 (pregn-5-ene-3,20-dione)

3D MOL for HMDB0062521 (pregn-5-ene-3,20-dione)

3D SDF for HMDB0062521 (pregn-5-ene-3,20-dione)

3D-SDF for HMDB0062521 (pregn-5-ene-3,20-dione)

PDB for HMDB0062521 (pregn-5-ene-3,20-dione)

3D PDB for HMDB0062521 (pregn-5-ene-3,20-dione)

SMILES for HMDB0062521 (pregn-5-ene-3,20-dione)

INCHI for HMDB0062521 (pregn-5-ene-3,20-dione)

Structure for HMDB0062521 (pregn-5-ene-3,20-dione)

3D Structure for HMDB0062521 (pregn-5-ene-3,20-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra