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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:10:43 UTC

Update Date

2021-09-26 23:12:29 UTC

HMDB ID

HMDB0256645

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Plomestane

Description

15-methyl-2-(prop-2-yn-1-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,14-dione belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane. Based on a literature review very few articles have been published on 15-methyl-2-(prop-2-yn-1-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,14-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). Plomestane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Plomestane 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

HMDB0256645
     RDKit          3D
Plomestane
 49 52  0  0  0  0  0  0  0  0999 V2000
    2.3636   -2.6128   -2.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218   -1.4545   -2.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2915   -0.0618   -1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708    0.1470   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341   -0.6001    0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8930   -0.2408    0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9730    1.2275    0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0378    1.6854    1.2780 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    2.0548    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7378    1.6022   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859    2.5896   -0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083    1.9486   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452    0.7097    0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396    0.0629    0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8785    0.9329    1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9263   -0.1360    1.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5690   -1.3125    0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1074   -2.3918    0.9009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197   -0.9355    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9530   -0.3537   -1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529   -2.0468   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209   -1.6432    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2432   -0.2841   -0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3990   -3.6302   -2.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261    0.5132   -2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3063    0.4093   -1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634   -0.1727    1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2515   -1.6719    0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3742   -0.4811   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4559   -0.7711    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423    3.1265    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8571    3.1730   -1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6705    3.3202    0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698    2.6476   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904    1.6493   -1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1338    0.9603    1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.5364    1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389    1.6289    0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903    1.4411    2.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7474   -0.4495    2.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9395    0.2263    1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751   -0.5984   -2.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686   -0.7893   -1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978    0.7402   -1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7288   -2.9988    0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4176   -2.2507   -1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6205   -2.4219   -0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317   -1.6627    1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958   -0.2880   -1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 10  4  1  0
 23 13  1  0
 23  4  1  0
 19 14  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  9 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
M  END


  Mrv1652309112119112D          

 23 26  0  0  0  0            999 V2000
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939    1.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751    1.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433    2.5951    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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  5 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256645

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CCC4=CC(=O)CCC34CC#C)C1CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O2/c1-3-10-21-12-8-15(22)13-14(21)4-5-16-17-6-7-19(23)20(17,2)11-9-18(16)21/h1,13,16-18H,4-12H2,2H3

> <INCHI_KEY>
JKPDEYAOCSQBSZ-UHFFFAOYSA-N

> <FORMULA>
C21H26O2

> <MOLECULAR_WEIGHT>
310.437

> <EXACT_MASS>
310.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
35.61443014312781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
15-methyl-2-(prop-2-yn-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,14-dione

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
4.0109335696666655

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.96614869618121

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.863089415968773

> <JCHEM_PKA_STRONGEST_BASIC>
-4.925713059851222

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
91.2711

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-methyl-2-(prop-2-yn-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,14-dione

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0256645
     RDKit          3D
Plomestane
 49 52  0  0  0  0  0  0  0  0999 V2000
    2.3636   -2.6128   -2.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218   -1.4545   -2.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2915   -0.0618   -1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708    0.1470   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341   -0.6001    0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8930   -0.2408    0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9730    1.2275    0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0378    1.6854    1.2780 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    2.0548    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7378    1.6022   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859    2.5896   -0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083    1.9486   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452    0.7097    0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396    0.0629    0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8785    0.9329    1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9263   -0.1360    1.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5690   -1.3125    0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1074   -2.3918    0.9009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197   -0.9355    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9530   -0.3537   -1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529   -2.0468   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209   -1.6432    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2432   -0.2841   -0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3990   -3.6302   -2.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261    0.5132   -2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3063    0.4093   -1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634   -0.1727    1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2515   -1.6719    0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3742   -0.4811   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4559   -0.7711    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423    3.1265    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8571    3.1730   -1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6705    3.3202    0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698    2.6476   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904    1.6493   -1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1338    0.9603    1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.5364    1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389    1.6289    0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903    1.4411    2.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7474   -0.4495    2.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9395    0.2263    1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751   -0.5984   -2.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686   -0.7893   -1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978    0.7402   -1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7288   -2.9988    0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4176   -2.2507   -1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6205   -2.4219   -0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317   -1.6627    1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958   -0.2880   -1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 10  4  1  0
 23 13  1  0
 23  4  1  0
 19 14  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  9 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  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       8.069   3.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.398   1.854   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.882   3.020   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.380   3.667   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.387   4.844   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   10                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    2   11                                                  
CONECT   11   10                                                            
CONECT   12    6   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19    5   14   21                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

COMPND    HMDB0256645
HETATM    1  C1  UNL     1       2.364  -2.613  -2.534  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.322  -1.455  -2.180  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.292  -0.062  -1.778  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.671   0.147  -0.409  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.434  -0.600   0.666  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.893  -0.241   0.586  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.973   1.228   0.801  1.00  0.00           C  
HETATM    8  O1  UNL     1       5.038   1.685   1.278  1.00  0.00           O  
HETATM    9  C8  UNL     1       2.849   2.055   0.460  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.738   1.602  -0.111  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.686   2.590  -0.403  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.708   1.949  -0.382  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.545   0.710   0.420  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.740   0.063   0.933  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.879   0.933   1.371  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.926  -0.136   1.726  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.569  -1.313   0.892  1.00  0.00           C  
HETATM   18  O2  UNL     1      -4.107  -2.392   0.901  1.00  0.00           O  
HETATM   19  C17 UNL     1      -2.420  -0.935   0.029  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.953  -0.354  -1.232  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.453  -2.047  -0.219  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.021  -1.643   0.158  1.00  0.00           C  
HETATM   23  C21 UNL     1       0.243  -0.284  -0.449  1.00  0.00           C  
HETATM   24  H1  UNL     1       2.399  -3.630  -2.864  1.00  0.00           H  
HETATM   25  H2  UNL     1       1.626   0.513  -2.488  1.00  0.00           H  
HETATM   26  H3  UNL     1       3.306   0.409  -1.851  1.00  0.00           H  
HETATM   27  H4  UNL     1       2.063  -0.173   1.644  1.00  0.00           H  
HETATM   28  H5  UNL     1       2.252  -1.672   0.687  1.00  0.00           H  
HETATM   29  H6  UNL     1       4.374  -0.481  -0.361  1.00  0.00           H  
HETATM   30  H7  UNL     1       4.456  -0.771   1.389  1.00  0.00           H  
HETATM   31  H8  UNL     1       2.942   3.127   0.699  1.00  0.00           H  
HETATM   32  H9  UNL     1       0.857   3.173  -1.312  1.00  0.00           H  
HETATM   33  H10 UNL     1       0.671   3.320   0.449  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.470   2.648  -0.038  1.00  0.00           H  
HETATM   35  H12 UNL     1      -0.890   1.649  -1.454  1.00  0.00           H  
HETATM   36  H13 UNL     1       0.134   0.960   1.290  1.00  0.00           H  
HETATM   37  H14 UNL     1      -1.453  -0.536   1.852  1.00  0.00           H  
HETATM   38  H15 UNL     1      -3.239   1.629   0.620  1.00  0.00           H  
HETATM   39  H16 UNL     1      -2.590   1.441   2.318  1.00  0.00           H  
HETATM   40  H17 UNL     1      -3.747  -0.449   2.793  1.00  0.00           H  
HETATM   41  H18 UNL     1      -4.940   0.226   1.550  1.00  0.00           H  
HETATM   42  H19 UNL     1      -2.375  -0.598  -2.144  1.00  0.00           H  
HETATM   43  H20 UNL     1      -3.969  -0.789  -1.411  1.00  0.00           H  
HETATM   44  H21 UNL     1      -3.098   0.740  -1.217  1.00  0.00           H  
HETATM   45  H22 UNL     1      -1.729  -2.999   0.282  1.00  0.00           H  
HETATM   46  H23 UNL     1      -1.418  -2.251  -1.318  1.00  0.00           H  
HETATM   47  H24 UNL     1       0.620  -2.422  -0.266  1.00  0.00           H  
HETATM   48  H25 UNL     1       0.132  -1.663   1.252  1.00  0.00           H  
HETATM   49  H26 UNL     1      -0.096  -0.288  -1.483  1.00  0.00           H  
CONECT    1    2    2    2   24
CONECT    2    3
CONECT    3    4   25   26
CONECT    4    5   10   23
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8    8    9
CONECT    9   10   10   31
CONECT   10   11
CONECT   11   12   32   33
CONECT   12   13   34   35
CONECT   13   14   23   36
CONECT   14   15   19   37
CONECT   15   16   38   39
CONECT   16   17   40   41
CONECT   17   18   18   19
CONECT   19   20   21
CONECT   20   42   43   44
CONECT   21   22   45   46
CONECT   22   23   47   48
CONECT   23   49
END

HMDB0256645
     RDKit          3D
Plomestane
 49 52  0  0  0  0  0  0  0  0999 V2000
    2.3636   -2.6128   -2.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218   -1.4545   -2.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2915   -0.0618   -1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708    0.1470   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341   -0.6001    0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8930   -0.2408    0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9730    1.2275    0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0378    1.6854    1.2780 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    2.0548    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7378    1.6022   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859    2.5896   -0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083    1.9486   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452    0.7097    0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396    0.0629    0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8785    0.9329    1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9263   -0.1360    1.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5690   -1.3125    0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1074   -2.3918    0.9009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197   -0.9355    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9530   -0.3537   -1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529   -2.0468   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209   -1.6432    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2432   -0.2841   -0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3990   -3.6302   -2.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261    0.5132   -2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3063    0.4093   -1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634   -0.1727    1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2515   -1.6719    0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3742   -0.4811   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4559   -0.7711    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423    3.1265    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8571    3.1730   -1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6705    3.3202    0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698    2.6476   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904    1.6493   -1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1338    0.9603    1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.5364    1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389    1.6289    0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903    1.4411    2.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7474   -0.4495    2.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9395    0.2263    1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751   -0.5984   -2.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686   -0.7893   -1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978    0.7402   -1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7288   -2.9988    0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4176   -2.2507   -1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6205   -2.4219   -0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317   -1.6627    1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958   -0.2880   -1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 10  4  1  0
 23 13  1  0
 23  4  1  0
 19 14  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  9 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₆O₂

Average Molecular Weight

310.437

Monoisotopic Molecular Weight

310.193280077

IUPAC Name

15-methyl-2-(prop-2-yn-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,14-dione

Traditional Name

15-methyl-2-(prop-2-yn-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,14-dione

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4=CC(=O)CCC34CC#C)C1CCC2=O

InChI Identifier

InChI=1S/C21H26O2/c1-3-10-21-12-8-15(22)13-14(21)4-5-16-17-6-7-19(23)20(17,2)11-9-18(16)21/h1,13,16-18H,4-12H2,2H3

InChI Key

JKPDEYAOCSQBSZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Estrane steroids

Direct Parent

Estrogens and derivatives

Alternative Parents

Substituents

Estrogen-skeleton
3-oxo-delta-4-steroid
3-oxosteroid
17-oxosteroid
Oxosteroid
Delta-4-steroid
Cyclohexenone
Ketone
Cyclic ketone
Acetylide
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	3.71	ALOGPS
logP	4.01	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	18.86	ChemAxon
pKa (Strongest Basic)	-4.9	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	91.27 m³·mol⁻¹	ChemAxon
Polarizability	35.61 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
DeepCCS	[M-2H]-	204.936	30932474
DeepCCS	[M+Na]+	180.502	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Plomestane	CC12CCC3C(CCC4=CC(=O)CCC34CC#C)C1CCC2=O	3528.2	Standard polar	33892256
Plomestane	CC12CCC3C(CCC4=CC(=O)CCC34CC#C)C1CCC2=O	2763.0	Standard non polar	33892256
Plomestane	CC12CCC3C(CCC4=CC(=O)CCC34CC#C)C1CCC2=O	2819.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Plomestane,1TMS,isomer #1	C#CCC12CC=C(O[Si](C)(C)C)C=C1CCC1C3CCC(=O)C3(C)CCC12	2736.5	Semi standard non polar	33892256
Plomestane,1TMS,isomer #1	C#CCC12CC=C(O[Si](C)(C)C)C=C1CCC1C3CCC(=O)C3(C)CCC12	2744.0	Standard non polar	33892256
Plomestane,1TMS,isomer #1	C#CCC12CC=C(O[Si](C)(C)C)C=C1CCC1C3CCC(=O)C3(C)CCC12	3255.8	Standard polar	33892256
Plomestane,1TMS,isomer #2	C#CCC12CCC(=O)C=C1CCC1C3CC=C(O[Si](C)(C)C)C3(C)CCC12	2837.2	Semi standard non polar	33892256
Plomestane,1TMS,isomer #2	C#CCC12CCC(=O)C=C1CCC1C3CC=C(O[Si](C)(C)C)C3(C)CCC12	2642.7	Standard non polar	33892256
Plomestane,1TMS,isomer #2	C#CCC12CCC(=O)C=C1CCC1C3CC=C(O[Si](C)(C)C)C3(C)CCC12	3172.9	Standard polar	33892256
Plomestane,2TMS,isomer #1	C#CCC12CC=C(O[Si](C)(C)C)C=C1CCC1C3CC=C(O[Si](C)(C)C)C3(C)CCC12	2810.0	Semi standard non polar	33892256
Plomestane,2TMS,isomer #1	C#CCC12CC=C(O[Si](C)(C)C)C=C1CCC1C3CC=C(O[Si](C)(C)C)C3(C)CCC12	2767.0	Standard non polar	33892256
Plomestane,2TMS,isomer #1	C#CCC12CC=C(O[Si](C)(C)C)C=C1CCC1C3CC=C(O[Si](C)(C)C)C3(C)CCC12	3229.2	Standard polar	33892256
Plomestane,1TBDMS,isomer #1	C#CCC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C3CCC(=O)C3(C)CCC12	2998.1	Semi standard non polar	33892256
Plomestane,1TBDMS,isomer #1	C#CCC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C3CCC(=O)C3(C)CCC12	2977.6	Standard non polar	33892256
Plomestane,1TBDMS,isomer #1	C#CCC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C3CCC(=O)C3(C)CCC12	3402.5	Standard polar	33892256
Plomestane,1TBDMS,isomer #2	C#CCC12CCC(=O)C=C1CCC1C3CC=C(O[Si](C)(C)C(C)(C)C)C3(C)CCC12	3090.6	Semi standard non polar	33892256
Plomestane,1TBDMS,isomer #2	C#CCC12CCC(=O)C=C1CCC1C3CC=C(O[Si](C)(C)C(C)(C)C)C3(C)CCC12	2824.9	Standard non polar	33892256
Plomestane,1TBDMS,isomer #2	C#CCC12CCC(=O)C=C1CCC1C3CC=C(O[Si](C)(C)C(C)(C)C)C3(C)CCC12	3327.6	Standard polar	33892256
Plomestane,2TBDMS,isomer #1	C#CCC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C3CC=C(O[Si](C)(C)C(C)(C)C)C3(C)CCC12	3294.1	Semi standard non polar	33892256
Plomestane,2TBDMS,isomer #1	C#CCC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C3CC=C(O[Si](C)(C)C(C)(C)C)C3(C)CCC12	3077.2	Standard non polar	33892256
Plomestane,2TBDMS,isomer #1	C#CCC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C3CC=C(O[Si](C)(C)C(C)(C)C)C3(C)CCC12	3448.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Plomestane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f89-0390000000-3c7316f8c0ff3b44ef58	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Plomestane 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

10618494

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15574853

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 Plomestane (HMDB0256645)

MOL for HMDB0256645 (Plomestane)

3D MOL for HMDB0256645 (Plomestane)

3D SDF for HMDB0256645 (Plomestane)

3D-SDF for HMDB0256645 (Plomestane)

PDB for HMDB0256645 (Plomestane)

3D PDB for HMDB0256645 (Plomestane)

SMILES for HMDB0256645 (Plomestane)

INCHI for HMDB0256645 (Plomestane)

Structure for HMDB0256645 (Plomestane)

3D Structure for HMDB0256645 (Plomestane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra