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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:22:55 UTC

Update Date

2021-09-26 23:12:45 UTC

HMDB ID

HMDB0256797

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Proligestone

Description

Proligestone belongs to the class of organic compounds known as 1,3-dioxepanes. These are dioxepanes with the two ring oxygen atoms at position 1 and 3, respectively. Based on a literature review a small amount of articles have been published on Proligestone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Proligestone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Proligestone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112119232D          

 28 32  0  0  0  0            999 V2000
   -1.3287   -0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604   -0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840   -0.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277   -0.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5706   -0.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531    0.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380    1.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130    1.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271    0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049    1.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262    1.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697    0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919   -0.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7354   -0.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568   -1.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346   -0.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560   -0.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338    0.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1551    0.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9903    0.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1689    1.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6911    0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3476    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5682    0.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1006    0.6617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0541    2.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7687    2.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5180    2.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 24  1  0  0  0  0
  8 25  1  0  0  0  0
  3 25  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END

HMDB0256797
     RDKit          3D
Proligestone
 62 66  0  0  0  0  0  0  0  0999 V2000
   -1.9065   -1.0422    3.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178   -1.8153    2.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5031   -1.1560    0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0433    0.0878    0.9061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9106    0.7033   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6840    1.9407   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0361    2.7482   -1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0986    2.3517    0.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629   -0.2533   -1.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650   -1.0106   -1.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9539   -0.4641   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1459   -1.0278    0.5814 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5151   -0.5837   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8970   -2.0206   -0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152   -2.2955    0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047   -1.4349    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1432   -1.8793    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2894   -0.9730    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4440   -1.3577    0.4879 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1058    0.4351   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891    0.5469   -0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799    0.0129    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0749    0.7411    1.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084    0.4238   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478    1.0250    0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844    1.5866    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190    0.9852   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263    1.7307   -1.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894   -1.4236    4.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2147    0.0109    3.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205   -1.1931    3.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2615   -2.8449    2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988   -1.8112    2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050   -1.8532    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0133    3.3025   -1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3024    3.5098   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2693    2.1654   -2.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120   -0.9419   -1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4218    0.2596   -2.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402   -0.8042   -2.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108   -2.1116   -1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018   -0.3825   -2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990   -2.4148   -1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063   -2.6798   -0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0442   -3.3526    0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537   -2.1805    1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -2.9366    0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7915    0.5292   -1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3116    1.1772    0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734    1.6214   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6009    0.0222   -1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720    1.8097    1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0499    0.3180    1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762    0.6246    2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4902    1.3041   -0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680    1.8856    1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451    0.3356    1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4814    1.4662    1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    2.7059    0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3333    1.3814   -2.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0446    1.6824   -2.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979    2.8135   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 12  3  1  0
 24 13  1  0
 27  5  1  0
 27 11  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 17 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
M  END

  Mrv1652309112119232D          

 28 32  0  0  0  0            999 V2000
   -1.3287   -0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604   -0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840   -0.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277   -0.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5706   -0.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531    0.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380    1.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130    1.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271    0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049    1.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262    1.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697    0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919   -0.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7354   -0.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568   -1.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346   -0.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560   -0.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338    0.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1551    0.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9903    0.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1689    1.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6911    0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3476    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5682    0.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1006    0.6617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0541    2.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7687    2.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5180    2.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 24  1  0  0  0  0
  8 25  1  0  0  0  0
  3 25  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256797

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1OC23CCC(O1)(C(C)=O)C2(C)CCC1C3CCC2=CC(=O)CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O4/c1-5-20-27-23(15(2)25)12-13-24(28-20)19-7-6-16-14-17(26)8-10-21(16,3)18(19)9-11-22(23,24)4/h14,18-20H,5-13H2,1-4H3

> <INCHI_KEY>
MQSDUYIXZDSLSZ-UHFFFAOYSA-N

> <FORMULA>
C24H34O4

> <MOLECULAR_WEIGHT>
386.532

> <EXACT_MASS>
386.245709575

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
43.83730407198059

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
15-acetyl-17-ethyl-10,14-dimethyl-16,18-dioxapentacyclo[13.3.2.0^{1,14}.0^{2,11}.0^{5,10}]icos-5-en-7-one

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
4.411068260666665

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.818972679595575

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.908289165542552

> <JCHEM_PKA_STRONGEST_BASIC>
-4.016259415308189

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
107.21039999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-acetyl-17-ethyl-10,14-dimethyl-16,18-dioxapentacyclo[13.3.2.0^{1,14}.0^{2,11}.0^{5,10}]icos-5-en-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256797
     RDKit          3D
Proligestone
 62 66  0  0  0  0  0  0  0  0999 V2000
   -1.9065   -1.0422    3.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178   -1.8153    2.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5031   -1.1560    0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0433    0.0878    0.9061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9106    0.7033   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6840    1.9407   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0361    2.7482   -1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0986    2.3517    0.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629   -0.2533   -1.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650   -1.0106   -1.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9539   -0.4641   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1459   -1.0278    0.5814 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5151   -0.5837   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8970   -2.0206   -0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152   -2.2955    0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047   -1.4349    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1432   -1.8793    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2894   -0.9730    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4440   -1.3577    0.4879 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1058    0.4351   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891    0.5469   -0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799    0.0129    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0749    0.7411    1.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084    0.4238   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478    1.0250    0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844    1.5866    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190    0.9852   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263    1.7307   -1.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894   -1.4236    4.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2147    0.0109    3.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205   -1.1931    3.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2615   -2.8449    2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988   -1.8112    2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050   -1.8532    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0133    3.3025   -1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3024    3.5098   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2693    2.1654   -2.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120   -0.9419   -1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4218    0.2596   -2.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402   -0.8042   -2.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108   -2.1116   -1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018   -0.3825   -2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990   -2.4148   -1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063   -2.6798   -0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0442   -3.3526    0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537   -2.1805    1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -2.9366    0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7915    0.5292   -1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3116    1.1772    0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734    1.6214   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6009    0.0222   -1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720    1.8097    1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0499    0.3180    1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762    0.6246    2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4902    1.3041   -0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680    1.8856    1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451    0.3356    1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4814    1.4662    1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    2.7059    0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3333    1.3814   -2.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0446    1.6824   -2.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979    2.8135   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 12  3  1  0
 24 13  1  0
 27  5  1  0
 27 11  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 17 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.480  -0.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.046  -1.227   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.157  -0.266   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.545  -0.932   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.932  -0.262   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.273   1.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.311   2.442   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.771   2.440   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.291   1.138   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.182   2.393   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.716   2.248   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.357   0.848   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.465  -0.407   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.106  -1.807   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.639  -1.952   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.531  -0.697   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.064  -0.841   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.956   0.414   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.490   0.269   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.315   1.814   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.782   1.959   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.890   0.704   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.249   2.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.061   0.211   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.188   1.235   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.101   3.827   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.435   3.940   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.967   5.101   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9   13                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   25   26                                             
CONECT    9    8    5   10   24                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   22                                                  
CONECT   13   12    5   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   12   16   23                                             
CONECT   23   22                                                            
CONECT   24    9                                                            
CONECT   25    8    3                                                       
CONECT   26    8   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

COMPND    HMDB0256797
HETATM    1  C1  UNL     1      -1.906  -1.042   3.313  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.618  -1.815   2.233  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.503  -1.156   0.875  1.00  0.00           C  
HETATM    4  O1  UNL     1      -3.043   0.088   0.906  1.00  0.00           O  
HETATM    5  C4  UNL     1      -2.911   0.703  -0.369  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.684   1.941  -0.402  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.036   2.748  -1.562  1.00  0.00           C  
HETATM    8  O2  UNL     1      -4.099   2.352   0.698  1.00  0.00           O  
HETATM    9  C7  UNL     1      -3.163  -0.253  -1.495  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.865  -1.011  -1.719  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.954  -0.464  -0.674  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.146  -1.028   0.581  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.515  -0.584  -1.012  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.897  -2.021  -0.838  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.715  -2.295   0.409  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.905  -1.435   0.296  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.143  -1.879   0.289  1.00  0.00           C  
HETATM   18  C15 UNL     1       5.289  -0.973   0.173  1.00  0.00           C  
HETATM   19  O4  UNL     1       6.444  -1.358   0.488  1.00  0.00           O  
HETATM   20  C16 UNL     1       5.106   0.435  -0.325  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.689   0.547  -0.862  1.00  0.00           C  
HETATM   22  C18 UNL     1       2.680   0.013   0.179  1.00  0.00           C  
HETATM   23  C19 UNL     1       3.075   0.741   1.459  1.00  0.00           C  
HETATM   24  C20 UNL     1       1.308   0.424  -0.255  1.00  0.00           C  
HETATM   25  C21 UNL     1       0.548   1.025   0.898  1.00  0.00           C  
HETATM   26  C22 UNL     1      -0.784   1.587   0.607  1.00  0.00           C  
HETATM   27  C23 UNL     1      -1.419   0.985  -0.585  1.00  0.00           C  
HETATM   28  C24 UNL     1      -1.226   1.731  -1.841  1.00  0.00           C  
HETATM   29  H1  UNL     1      -2.289  -1.424   4.286  1.00  0.00           H  
HETATM   30  H2  UNL     1      -2.215   0.011   3.235  1.00  0.00           H  
HETATM   31  H3  UNL     1      -0.820  -1.193   3.315  1.00  0.00           H  
HETATM   32  H4  UNL     1      -2.261  -2.845   2.143  1.00  0.00           H  
HETATM   33  H5  UNL     1      -3.699  -1.811   2.494  1.00  0.00           H  
HETATM   34  H6  UNL     1      -3.005  -1.853   0.176  1.00  0.00           H  
HETATM   35  H7  UNL     1      -5.013   3.303  -1.296  1.00  0.00           H  
HETATM   36  H8  UNL     1      -3.302   3.510  -1.822  1.00  0.00           H  
HETATM   37  H9  UNL     1      -4.269   2.165  -2.490  1.00  0.00           H  
HETATM   38  H10 UNL     1      -4.012  -0.942  -1.296  1.00  0.00           H  
HETATM   39  H11 UNL     1      -3.422   0.260  -2.437  1.00  0.00           H  
HETATM   40  H12 UNL     1      -1.440  -0.804  -2.724  1.00  0.00           H  
HETATM   41  H13 UNL     1      -2.011  -2.112  -1.667  1.00  0.00           H  
HETATM   42  H14 UNL     1       0.602  -0.382  -2.102  1.00  0.00           H  
HETATM   43  H15 UNL     1       1.499  -2.415  -1.692  1.00  0.00           H  
HETATM   44  H16 UNL     1       0.006  -2.680  -0.776  1.00  0.00           H  
HETATM   45  H17 UNL     1       2.044  -3.353   0.338  1.00  0.00           H  
HETATM   46  H18 UNL     1       1.154  -2.180   1.334  1.00  0.00           H  
HETATM   47  H19 UNL     1       4.346  -2.937   0.369  1.00  0.00           H  
HETATM   48  H20 UNL     1       5.791   0.529  -1.192  1.00  0.00           H  
HETATM   49  H21 UNL     1       5.312   1.177   0.470  1.00  0.00           H  
HETATM   50  H22 UNL     1       3.473   1.621  -1.041  1.00  0.00           H  
HETATM   51  H23 UNL     1       3.601   0.022  -1.810  1.00  0.00           H  
HETATM   52  H24 UNL     1       3.172   1.810   1.201  1.00  0.00           H  
HETATM   53  H25 UNL     1       4.050   0.318   1.824  1.00  0.00           H  
HETATM   54  H26 UNL     1       2.376   0.625   2.280  1.00  0.00           H  
HETATM   55  H27 UNL     1       1.490   1.304  -0.957  1.00  0.00           H  
HETATM   56  H28 UNL     1       1.168   1.886   1.295  1.00  0.00           H  
HETATM   57  H29 UNL     1       0.445   0.336   1.762  1.00  0.00           H  
HETATM   58  H30 UNL     1      -1.481   1.466   1.466  1.00  0.00           H  
HETATM   59  H31 UNL     1      -0.770   2.706   0.438  1.00  0.00           H  
HETATM   60  H32 UNL     1      -0.333   1.381  -2.436  1.00  0.00           H  
HETATM   61  H33 UNL     1      -2.045   1.682  -2.569  1.00  0.00           H  
HETATM   62  H34 UNL     1      -1.098   2.814  -1.581  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   12   34
CONECT    4    5
CONECT    5    6    9   27
CONECT    6    7    8    8
CONECT    7   35   36   37
CONECT    9   10   38   39
CONECT   10   11   40   41
CONECT   11   12   13   27
CONECT   13   14   24   42
CONECT   14   15   43   44
CONECT   15   16   45   46
CONECT   16   17   17   22
CONECT   17   18   47
CONECT   18   19   19   20
CONECT   20   21   48   49
CONECT   21   22   50   51
CONECT   22   23   24
CONECT   23   52   53   54
CONECT   24   25   55
CONECT   25   26   56   57
CONECT   26   27   58   59
CONECT   27   28
CONECT   28   60   61   62
END

HMDB0256797
     RDKit          3D
Proligestone
 62 66  0  0  0  0  0  0  0  0999 V2000
   -1.9065   -1.0422    3.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178   -1.8153    2.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5031   -1.1560    0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0433    0.0878    0.9061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9106    0.7033   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6840    1.9407   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0361    2.7482   -1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0986    2.3517    0.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629   -0.2533   -1.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650   -1.0106   -1.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9539   -0.4641   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1459   -1.0278    0.5814 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5151   -0.5837   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8970   -2.0206   -0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152   -2.2955    0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047   -1.4349    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1432   -1.8793    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2894   -0.9730    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4440   -1.3577    0.4879 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1058    0.4351   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891    0.5469   -0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799    0.0129    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0749    0.7411    1.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084    0.4238   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478    1.0250    0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844    1.5866    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190    0.9852   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263    1.7307   -1.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894   -1.4236    4.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2147    0.0109    3.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205   -1.1931    3.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2615   -2.8449    2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988   -1.8112    2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050   -1.8532    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0133    3.3025   -1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3024    3.5098   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2693    2.1654   -2.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120   -0.9419   -1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4218    0.2596   -2.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402   -0.8042   -2.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108   -2.1116   -1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018   -0.3825   -2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990   -2.4148   -1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063   -2.6798   -0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0442   -3.3526    0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537   -2.1805    1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -2.9366    0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7915    0.5292   -1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3116    1.1772    0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734    1.6214   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6009    0.0222   -1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720    1.8097    1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0499    0.3180    1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762    0.6246    2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4902    1.3041   -0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680    1.8856    1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451    0.3356    1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4814    1.4662    1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    2.7059    0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3333    1.3814   -2.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0446    1.6824   -2.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979    2.8135   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
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 12  3  1  0
 24 13  1  0
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 22 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
  9 38  1  0
  9 39  1  0
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 13 42  1  0
 14 43  1  0
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 23 54  1  0
 24 55  1  0
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 26 58  1  0
 26 59  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₃₄O₄

Average Molecular Weight

386.532

Monoisotopic Molecular Weight

386.245709575

IUPAC Name

15-acetyl-17-ethyl-10,14-dimethyl-16,18-dioxapentacyclo[13.3.2.0^{1,14}.0^{2,11}.0^{5,10}]icos-5-en-7-one

Traditional Name

15-acetyl-17-ethyl-10,14-dimethyl-16,18-dioxapentacyclo[13.3.2.0^{1,14}.0^{2,11}.0^{5,10}]icos-5-en-7-one

CAS Registry Number

Not Available

SMILES

CCC1OC23CCC(O1)(C(C)=O)C2(C)CCC1C3CCC2=CC(=O)CCC12C

InChI Identifier

InChI=1S/C24H34O4/c1-5-20-27-23(15(2)25)12-13-24(28-20)19-7-6-16-14-17(26)8-10-21(16,3)18(19)9-11-22(23,24)4/h14,18-20H,5-13H2,1-4H3

InChI Key

MQSDUYIXZDSLSZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,3-dioxepanes. These are dioxepanes with the two ring oxygen atoms at position 1 and 3, respectively.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dioxepanes

Sub Class

1,3-dioxepanes

Direct Parent

1,3-dioxepanes

Alternative Parents

Substituents

Cyclohexenone
1,3-dioxepane
Meta-dioxane
Cyclic ketone
Ketone
Oxacycle
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.22	ALOGPS
logP	4.41	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	17.91	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	107.21 m³·mol⁻¹	ChemAxon
Polarizability	43.84 Å³	ChemAxon
Number of Rings	5	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
DeepCCS	[M-2H]-	224.315	30932474
DeepCCS	[M+Na]+	199.542	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Proligestone	CCC1OC23CCC(O1)(C(C)=O)C2(C)CCC1C3CCC2=CC(=O)CCC12C	4141.7	Standard polar	33892256
Proligestone	CCC1OC23CCC(O1)(C(C)=O)C2(C)CCC1C3CCC2=CC(=O)CCC12C	2938.4	Standard non polar	33892256
Proligestone	CCC1OC23CCC(O1)(C(C)=O)C2(C)CCC1C3CCC2=CC(=O)CCC12C	3213.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Proligestone,1TMS,isomer #1	CCC1OC2(C(C)=O)CCC3(O1)C1CCC4=CC(O[Si](C)(C)C)=CCC4(C)C1CCC23C	3289.9	Semi standard non polar	33892256
Proligestone,1TMS,isomer #1	CCC1OC2(C(C)=O)CCC3(O1)C1CCC4=CC(O[Si](C)(C)C)=CCC4(C)C1CCC23C	3110.8	Standard non polar	33892256
Proligestone,1TMS,isomer #1	CCC1OC2(C(C)=O)CCC3(O1)C1CCC4=CC(O[Si](C)(C)C)=CCC4(C)C1CCC23C	3520.0	Standard polar	33892256
Proligestone,1TMS,isomer #2	C=C(O[Si](C)(C)C)C12CCC3(OC(CC)O1)C1CCC4=CC(=O)CCC4(C)C1CCC23C	3302.0	Semi standard non polar	33892256
Proligestone,1TMS,isomer #2	C=C(O[Si](C)(C)C)C12CCC3(OC(CC)O1)C1CCC4=CC(=O)CCC4(C)C1CCC23C	3078.3	Standard non polar	33892256
Proligestone,1TMS,isomer #2	C=C(O[Si](C)(C)C)C12CCC3(OC(CC)O1)C1CCC4=CC(=O)CCC4(C)C1CCC23C	3587.1	Standard polar	33892256
Proligestone,2TMS,isomer #1	C=C(O[Si](C)(C)C)C12CCC3(OC(CC)O1)C1CCC4=CC(O[Si](C)(C)C)=CCC4(C)C1CCC23C	3203.1	Semi standard non polar	33892256
Proligestone,2TMS,isomer #1	C=C(O[Si](C)(C)C)C12CCC3(OC(CC)O1)C1CCC4=CC(O[Si](C)(C)C)=CCC4(C)C1CCC23C	3133.8	Standard non polar	33892256
Proligestone,2TMS,isomer #1	C=C(O[Si](C)(C)C)C12CCC3(OC(CC)O1)C1CCC4=CC(O[Si](C)(C)C)=CCC4(C)C1CCC23C	3615.7	Standard polar	33892256
Proligestone,1TBDMS,isomer #1	CCC1OC2(C(C)=O)CCC3(O1)C1CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C1CCC23C	3535.6	Semi standard non polar	33892256
Proligestone,1TBDMS,isomer #1	CCC1OC2(C(C)=O)CCC3(O1)C1CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C1CCC23C	3339.8	Standard non polar	33892256
Proligestone,1TBDMS,isomer #1	CCC1OC2(C(C)=O)CCC3(O1)C1CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C1CCC23C	3659.3	Standard polar	33892256
Proligestone,1TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C12CCC3(OC(CC)O1)C1CCC4=CC(=O)CCC4(C)C1CCC23C	3580.5	Semi standard non polar	33892256
Proligestone,1TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C12CCC3(OC(CC)O1)C1CCC4=CC(=O)CCC4(C)C1CCC23C	3352.5	Standard non polar	33892256
Proligestone,1TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C12CCC3(OC(CC)O1)C1CCC4=CC(=O)CCC4(C)C1CCC23C	3727.1	Standard polar	33892256
Proligestone,2TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C12CCC3(OC(CC)O1)C1CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C1CCC23C	3698.4	Semi standard non polar	33892256
Proligestone,2TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C12CCC3(OC(CC)O1)C1CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C1CCC23C	3584.2	Standard non polar	33892256
Proligestone,2TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C12CCC3(OC(CC)O1)C1CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C1CCC23C	3833.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Proligestone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9617000000-84a7441edfd23eff66de	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Proligestone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

78433791

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Proligestone

METLIN ID

Not Available

PubChem Compound

76477403

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Proligestone (HMDB0256797)

MOL for HMDB0256797 (Proligestone)

3D MOL for HMDB0256797 (Proligestone)

3D SDF for HMDB0256797 (Proligestone)

3D-SDF for HMDB0256797 (Proligestone)

PDB for HMDB0256797 (Proligestone)

3D PDB for HMDB0256797 (Proligestone)

SMILES for HMDB0256797 (Proligestone)

INCHI for HMDB0256797 (Proligestone)

Structure for HMDB0256797 (Proligestone)

3D Structure for HMDB0256797 (Proligestone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra