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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:49:03 UTC

Update Date

2021-09-26 23:08:30 UTC

HMDB ID

HMDB0254483

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Mespirenone

Description

Mespirenone belongs to the class of organic compounds known as spironolactones and derivatives. These are steroid lactones with a structure based on the spironolactone skeleton. Based on a literature review very few articles have been published on Mespirenone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Mespirenone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mespirenone 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


  Mrv1652309112115492D          

 30 35  0  0  0  0            999 V2000
    3.8220   -1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1877   -0.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0110   -0.3390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7301    0.2945    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0959    1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9192    1.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2849    1.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1082    1.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4739    2.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    2.6720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0164    3.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1931    3.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8273    2.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0040    2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    1.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035    1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6686    0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298    1.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632    2.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574    2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7232    3.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465    3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526    3.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689    1.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3113    2.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    3.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998    4.0359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5965    2.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3698    3.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 23  1  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 20 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END

HMDB0254483
     RDKit          3D
Mespirenone
 60 65  0  0  0  0  0  0  0  0999 V2000
    3.1468    4.8863    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8799    3.5765   -0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149    3.3111   -1.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019    2.3767    0.6620 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142    0.8430   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0540    0.2183   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841   -1.2376   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339   -1.6954   -1.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4332   -3.1019   -2.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0472   -3.5613   -3.2164 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5883   -3.9579   -1.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624   -3.4465   -0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074   -2.0717    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185   -2.1421    1.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6486   -1.4552    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237   -2.0656    0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7233   -1.5676    0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420   -0.0806    0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4214    0.4655    2.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521    0.4076   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623    1.8290   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618    2.1389   -1.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068    1.8838   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100    0.5429    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8226   -0.2630   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224    0.3404   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1934    0.5750    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1953    0.6129    1.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8788    0.7453    1.3759 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166    0.0233    0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    5.3519    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028    5.5770   -0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673    4.8003    1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    1.2110   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6950    0.7303   -1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321    0.2365    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769   -1.0422   -2.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043   -4.9953   -1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268   -4.1512    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337   -1.2642    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049   -2.2415    1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584   -3.0285    1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268   -1.6981   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -1.9082    2.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3719   -3.1860    0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3775   -1.9416    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9867   -1.9565   -0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3964    0.6817    2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815   -0.2233    2.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9137    1.4667    1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9815   -0.1871   -1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4896    2.6638   -0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1834    1.3608   -2.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478    3.1599   -1.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9463    2.8005    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5093   -0.2364   -1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9127   -1.2984   -0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2327    1.3352   -0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0134   -0.3317   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680    0.1844    1.3202 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  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 20 30  1  0
 30  5  1  0
 13  7  1  0
 30 15  1  0
 24 18  1  0
 23 21  1  0
 29 24  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
 11 38  1  0
 12 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 19 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 30 60  1  0
M  END


  Mrv1652309112115492D          

 30 35  0  0  0  0            999 V2000
    3.8220   -1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1877   -0.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0110   -0.3390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7301    0.2945    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0959    1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9192    1.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2849    1.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1082    1.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4739    2.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    2.6720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0164    3.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1931    3.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8273    2.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0040    2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    1.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035    1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6686    0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298    1.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632    2.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574    2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7232    3.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465    3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526    3.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689    1.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3113    2.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    3.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998    4.0359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5965    2.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3698    3.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 23  1  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 20 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254483

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)SC1CC2=CC(=O)C=CC2(C)C2CCC3(C)C(C4CC4C33CCC(=O)O3)C12

> <INCHI_IDENTIFIER>
InChI=1S/C25H30O4S/c1-13(26)30-19-11-14-10-15(27)4-7-23(14,2)17-5-8-24(3)22(21(17)19)16-12-18(16)25(24)9-6-20(28)29-25/h4,7,10,16-19,21-22H,5-6,8-9,11-12H2,1-3H3

> <INCHI_KEY>
CPHJTSJQUQZOLJ-UHFFFAOYSA-N

> <FORMULA>
C25H30O4S

> <MOLECULAR_WEIGHT>
426.57

> <EXACT_MASS>
426.18648062

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
46.78709381470879

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
18'-(acetylsulfanyl)-7',11'-dimethylspiro[oxolane-2,6'-pentacyclo[8.8.0.0^{2,7}.0^{3,5}.0^{11,16}]octadecane]-12',15'-diene-5,14'-dione

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
3.3782754220000006

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.738825621757186

> <JCHEM_PKA_STRONGEST_BASIC>
-5.049715313925458

> <JCHEM_POLAR_SURFACE_AREA>
60.44

> <JCHEM_REFRACTIVITY>
117.21459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18'-(acetylsulfanyl)-7',11'-dimethylspiro[oxolane-2,6'-pentacyclo[8.8.0.0^{2,7}.0^{3,5}.0^{11,16}]octadecane]-12',15'-diene-5,14'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254483
     RDKit          3D
Mespirenone
 60 65  0  0  0  0  0  0  0  0999 V2000
    3.1468    4.8863    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8799    3.5765   -0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149    3.3111   -1.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019    2.3767    0.6620 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142    0.8430   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0540    0.2183   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841   -1.2376   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339   -1.6954   -1.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4332   -3.1019   -2.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0472   -3.5613   -3.2164 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5883   -3.9579   -1.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624   -3.4465   -0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074   -2.0717    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185   -2.1421    1.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6486   -1.4552    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237   -2.0656    0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7233   -1.5676    0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420   -0.0806    0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4214    0.4655    2.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521    0.4076   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623    1.8290   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618    2.1389   -1.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068    1.8838   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100    0.5429    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8226   -0.2630   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224    0.3404   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1934    0.5750    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1953    0.6129    1.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8788    0.7453    1.3759 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166    0.0233    0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    5.3519    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028    5.5770   -0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673    4.8003    1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    1.2110   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6950    0.7303   -1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321    0.2365    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769   -1.0422   -2.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043   -4.9953   -1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268   -4.1512    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337   -1.2642    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049   -2.2415    1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584   -3.0285    1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268   -1.6981   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -1.9082    2.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3719   -3.1860    0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3775   -1.9416    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9867   -1.9565   -0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3964    0.6817    2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815   -0.2233    2.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9137    1.4667    1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9815   -0.1871   -1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4896    2.6638   -0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1834    1.3608   -2.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478    3.1599   -1.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9463    2.8005    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5093   -0.2364   -1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9127   -1.2984   -0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2327    1.3352   -0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0134   -0.3317   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680    0.1844    1.3202 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  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 20 30  1  0
 30  5  1  0
 13  7  1  0
 30 15  1  0
 24 18  1  0
 23 21  1  0
 29 24  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
 11 38  1  0
 12 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 19 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 30 60  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       7.134  -2.112   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.817  -0.732   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.354  -0.633   0.000  0.00  0.00           O+0
HETATM    4  S   UNK     0       6.963   0.550   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0       7.646   1.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.182   2.029   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.865   3.409   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.402   3.508   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.085   4.889   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      13.621   4.988   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.231   6.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.694   6.071   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.011   4.691   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.474   4.592   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.791   3.212   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.255   3.113   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.300   1.904   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.115   0.921   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.856   2.439   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.918   3.978   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.401   4.394   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.083   5.774   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.620   5.873   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.832   5.825   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.435   3.561   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.581   4.843   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.536   6.051   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.120   7.534   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.980   5.516   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.157   5.972   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    7   14   30                                             
CONECT   14   13   15   23                                                  
CONECT   15   14    5   16                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   19                                                       
CONECT   19   18   17   20                                                  
CONECT   20   19   21   25   29                                             
CONECT   21   20   16   22   24                                             
CONECT   22   21   23                                                       
CONECT   23   22   14                                                       
CONECT   24   21                                                            
CONECT   25   20   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   20                                                       
CONECT   30   13                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   70    0
END

COMPND    HMDB0254483
HETATM    1  C1  UNL     1       3.147   4.886   0.422  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.880   3.577  -0.209  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.315   3.311  -1.302  1.00  0.00           O  
HETATM    4  S1  UNL     1       1.902   2.377   0.662  1.00  0.00           S  
HETATM    5  C3  UNL     1       1.714   0.843  -0.313  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.054   0.218  -0.425  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.884  -1.238  -0.763  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.534  -1.695  -1.805  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.433  -3.102  -2.223  1.00  0.00           C  
HETATM   10  O2  UNL     1       4.047  -3.561  -3.216  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.588  -3.958  -1.440  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.962  -3.446  -0.406  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.007  -2.072   0.083  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.518  -2.142   1.515  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.649  -1.455   0.006  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.324  -2.066   1.000  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.723  -1.568   0.716  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.742  -0.081   0.718  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.421   0.465   2.090  1.00  0.00           C  
HETATM   20  C17 UNL     1      -0.752   0.408  -0.319  1.00  0.00           C  
HETATM   21  C18 UNL     1      -1.062   1.829  -0.445  1.00  0.00           C  
HETATM   22  C19 UNL     1      -2.062   2.139  -1.583  1.00  0.00           C  
HETATM   23  C20 UNL     1      -2.607   1.884  -0.249  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.010   0.543   0.253  1.00  0.00           C  
HETATM   25  C22 UNL     1      -3.823  -0.263  -0.695  1.00  0.00           C  
HETATM   26  C23 UNL     1      -5.222   0.340  -0.493  1.00  0.00           C  
HETATM   27  C24 UNL     1      -5.193   0.575   0.973  1.00  0.00           C  
HETATM   28  O3  UNL     1      -6.195   0.613   1.725  1.00  0.00           O  
HETATM   29  O4  UNL     1      -3.879   0.745   1.376  1.00  0.00           O  
HETATM   30  C25 UNL     1       0.617   0.023   0.199  1.00  0.00           C  
HETATM   31  H1  UNL     1       2.181   5.352   0.769  1.00  0.00           H  
HETATM   32  H2  UNL     1       3.703   5.577  -0.252  1.00  0.00           H  
HETATM   33  H3  UNL     1       3.767   4.800   1.341  1.00  0.00           H  
HETATM   34  H4  UNL     1       1.417   1.211  -1.343  1.00  0.00           H  
HETATM   35  H5  UNL     1       3.695   0.730  -1.149  1.00  0.00           H  
HETATM   36  H6  UNL     1       3.532   0.237   0.598  1.00  0.00           H  
HETATM   37  H7  UNL     1       4.177  -1.042  -2.402  1.00  0.00           H  
HETATM   38  H8  UNL     1       2.504  -4.995  -1.738  1.00  0.00           H  
HETATM   39  H9  UNL     1       1.327  -4.151   0.156  1.00  0.00           H  
HETATM   40  H10 UNL     1       2.234  -1.264   2.104  1.00  0.00           H  
HETATM   41  H11 UNL     1       3.605  -2.241   1.494  1.00  0.00           H  
HETATM   42  H12 UNL     1       2.058  -3.028   1.975  1.00  0.00           H  
HETATM   43  H13 UNL     1       0.227  -1.698  -1.011  1.00  0.00           H  
HETATM   44  H14 UNL     1       0.013  -1.908   2.023  1.00  0.00           H  
HETATM   45  H15 UNL     1      -0.372  -3.186   0.860  1.00  0.00           H  
HETATM   46  H16 UNL     1      -2.378  -1.942   1.520  1.00  0.00           H  
HETATM   47  H17 UNL     1      -1.987  -1.956  -0.289  1.00  0.00           H  
HETATM   48  H18 UNL     1      -2.396   0.682   2.599  1.00  0.00           H  
HETATM   49  H19 UNL     1      -0.882  -0.223   2.736  1.00  0.00           H  
HETATM   50  H20 UNL     1      -0.914   1.467   1.985  1.00  0.00           H  
HETATM   51  H21 UNL     1      -0.981  -0.187  -1.252  1.00  0.00           H  
HETATM   52  H22 UNL     1      -0.490   2.664  -0.039  1.00  0.00           H  
HETATM   53  H23 UNL     1      -2.183   1.361  -2.377  1.00  0.00           H  
HETATM   54  H24 UNL     1      -2.048   3.160  -1.967  1.00  0.00           H  
HETATM   55  H25 UNL     1      -2.946   2.801   0.318  1.00  0.00           H  
HETATM   56  H26 UNL     1      -3.509  -0.236  -1.736  1.00  0.00           H  
HETATM   57  H27 UNL     1      -3.913  -1.298  -0.275  1.00  0.00           H  
HETATM   58  H28 UNL     1      -5.233   1.335  -0.998  1.00  0.00           H  
HETATM   59  H29 UNL     1      -6.013  -0.332  -0.821  1.00  0.00           H  
HETATM   60  H30 UNL     1       0.568   0.184   1.320  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   30   34
CONECT    6    7   35   36
CONECT    7    8    8   13
CONECT    8    9   37
CONECT    9   10   10   11
CONECT   11   12   12   38
CONECT   12   13   39
CONECT   13   14   15
CONECT   14   40   41   42
CONECT   15   16   30   43
CONECT   16   17   44   45
CONECT   17   18   46   47
CONECT   18   19   20   24
CONECT   19   48   49   50
CONECT   20   21   30   51
CONECT   21   22   23   52
CONECT   22   23   53   54
CONECT   23   24   55
CONECT   24   25   29
CONECT   25   26   56   57
CONECT   26   27   58   59
CONECT   27   28   28   29
CONECT   30   60
END

HMDB0254483
     RDKit          3D
Mespirenone
 60 65  0  0  0  0  0  0  0  0999 V2000
    3.1468    4.8863    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8799    3.5765   -0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149    3.3111   -1.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019    2.3767    0.6620 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142    0.8430   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0540    0.2183   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841   -1.2376   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339   -1.6954   -1.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4332   -3.1019   -2.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0472   -3.5613   -3.2164 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5883   -3.9579   -1.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624   -3.4465   -0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074   -2.0717    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₃₀O₄S

Average Molecular Weight

426.57

Monoisotopic Molecular Weight

426.18648062

IUPAC Name

18'-(acetylsulfanyl)-7',11'-dimethylspiro[oxolane-2,6'-pentacyclo[8.8.0.0^{2,7}.0^{3,5}.0^{11,16}]octadecane]-12',15'-diene-5,14'-dione

Traditional Name

18'-(acetylsulfanyl)-7',11'-dimethylspiro[oxolane-2,6'-pentacyclo[8.8.0.0^{2,7}.0^{3,5}.0^{11,16}]octadecane]-12',15'-diene-5,14'-dione

CAS Registry Number

Not Available

SMILES

CC(=O)SC1CC2=CC(=O)C=CC2(C)C2CCC3(C)C(C4CC4C33CCC(=O)O3)C12

InChI Identifier

InChI=1S/C25H30O4S/c1-13(26)30-19-11-14-10-15(27)4-7-23(14,2)17-5-8-24(3)22(21(17)19)16-12-18(16)25(24)9-6-20(28)29-25/h4,7,10,16-19,21-22H,5-6,8-9,11-12H2,1-3H3

InChI Key

CPHJTSJQUQZOLJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as spironolactones and derivatives. These are steroid lactones with a structure based on the spironolactone skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Spironolactones and derivatives

Alternative Parents

Substituents

Spironolactone
3-oxo-delta-1,4-steroid
3-oxosteroid
Oxosteroid
Delta-1,4-steroid
Gamma butyrolactone
Oxolane
Carboxylic acid ester
Carbothioic s-ester
Cyclic ketone
Ketone
Thiocarboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Sulfenyl compound
Thiocarboxylic acid or derivatives
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Aldehyde
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organosulfur compound
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)

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	2.77	ALOGPS
logP	3.38	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	17.74	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	60.44 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	117.21 m³·mol⁻¹	ChemAxon
Polarizability	46.79 Å³	ChemAxon
Number of Rings	6	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]-	227.791	30932474
DeepCCS	[M+Na]+	203.019	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mespirenone	CC(=O)SC1CC2=CC(=O)C=CC2(C)C2CCC3(C)C(C4CC4C33CCC(=O)O3)C12	4521.0	Standard polar	33892256
Mespirenone	CC(=O)SC1CC2=CC(=O)C=CC2(C)C2CCC3(C)C(C4CC4C33CCC(=O)O3)C12	3319.6	Standard non polar	33892256
Mespirenone	CC(=O)SC1CC2=CC(=O)C=CC2(C)C2CCC3(C)C(C4CC4C33CCC(=O)O3)C12	3840.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mespirenone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6x-1209100000-cb60d3deefe592cdffdf	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mespirenone 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 - Mespirenone 10V, Positive-QTOF	splash10-004i-0000900000-0b6e19fdc540f612a537	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mespirenone 20V, Positive-QTOF	splash10-056r-0114900000-2e3a368129f3873e7a64	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mespirenone 40V, Positive-QTOF	splash10-02di-1489500000-45f65442d6d920a79d65	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mespirenone 10V, Negative-QTOF	splash10-004i-0004900000-b5c8af0ca8f3d44f4a4c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mespirenone 20V, Negative-QTOF	splash10-003r-2009800000-befd2e6031e24b392ebb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mespirenone 40V, Negative-QTOF	splash10-01b9-5009000000-a5048ba8cb9d5f30019e	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

11567980

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Mespirenone

METLIN ID

Not Available

PubChem Compound

13269064

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 Mespirenone (HMDB0254483)

MOL for HMDB0254483 (Mespirenone)

3D MOL for HMDB0254483 (Mespirenone)

3D SDF for HMDB0254483 (Mespirenone)

3D-SDF for HMDB0254483 (Mespirenone)

PDB for HMDB0254483 (Mespirenone)

3D PDB for HMDB0254483 (Mespirenone)

SMILES for HMDB0254483 (Mespirenone)

INCHI for HMDB0254483 (Mespirenone)

Structure for HMDB0254483 (Mespirenone)

3D Structure for HMDB0254483 (Mespirenone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra