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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 04:06:26 UTC

Update Date

2021-09-26 23:00:34 UTC

HMDB ID

HMDB0249591

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Canrenoic acid

Description

3-{14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8-dien-14-yl}propanoic acid belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans. Based on a literature review very few articles have been published on 3-{14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8-dien-14-yl}propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Canrenoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Canrenoic acid 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


  Mrv1652309112106062D          

 26 29  0  0  0  0            999 V2000
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051   -0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601   -1.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644   -2.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167   -1.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446   -0.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 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
 11 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
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 19 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END

HMDB0249591
     RDKit          3D
Canrenoic acid
 56 59  0  0  0  0  0  0  0  0999 V2000
   -2.9384   -1.9424   -0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8086   -0.4804   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7687    0.2802   -1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1536   -0.3096   -1.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5113   -0.7951    0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5451   -1.4474    0.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5945   -0.4672    1.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2989   -0.3084    1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3599    0.0306    2.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174    0.6850    1.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645    1.0349    0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3884   -0.0151   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4172   -1.1345   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670   -0.9821   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322    0.2662    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169    0.0404    1.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4427    1.4119    0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519    2.0162   -0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0325    1.3206   -1.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044    0.9380   -0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986    2.1862    0.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9184    0.3625   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128   -0.9692   -0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6897   -1.2214   -0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2055   -2.3099   -0.8205 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5071   -0.3169    0.2018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718   -2.1788   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3003   -2.1816   -1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7591   -2.6224    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494    0.2694   -2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7507    1.3398   -0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3685   -1.0153   -1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8437    0.5736   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9442   -0.3395    2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837   -0.2406    3.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042    0.9573    2.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818    1.9455    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459    0.5372   -1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571   -1.4436   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531   -2.0312   -0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904   -1.8341    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333   -1.1619   -1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323   -0.7403    2.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308   -0.4440    2.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813    0.9566    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170    2.1242    1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493    1.9817   -1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    3.0753   -0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6728    2.0507   -2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254    0.5069   -2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    2.7501   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6114    1.0805   -0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3242    0.3877    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1109   -1.0286   -1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385   -1.8200   -0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4224    0.6721    0.2110 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  2  0
  5  7  1  0
  7  8  2  0
  8  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
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  8  2  1  0
 17 11  1  0
 12  2  1  0
 20 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 26 56  1  0
M  END


  Mrv1652309112106062D          

 26 29  0  0  0  0            999 V2000
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051   -0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601   -1.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644   -2.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167   -1.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446   -0.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 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
 11 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
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 19 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249591

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(C=CC4=CC(=O)CCC34C)C1CCC2(O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)

> <INCHI_KEY>
PBKZPPIHUVSDNM-UHFFFAOYSA-N

> <FORMULA>
C22H30O4

> <MOLECULAR_WEIGHT>
358.478

> <EXACT_MASS>
358.214409446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.71000481454895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-14-yl}propanoic acid

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.9309276043333328

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.367694604152305

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.480851365704696

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0880352144492083

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
100.97499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-14-yl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249591
     RDKit          3D
Canrenoic acid
 56 59  0  0  0  0  0  0  0  0999 V2000
   -2.9384   -1.9424   -0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8086   -0.4804   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7687    0.2802   -1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1536   -0.3096   -1.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5113   -0.7951    0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5451   -1.4474    0.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5945   -0.4672    1.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2989   -0.3084    1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3599    0.0306    2.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174    0.6850    1.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645    1.0349    0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3884   -0.0151   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4172   -1.1345   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670   -0.9821   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322    0.2662    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169    0.0404    1.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4427    1.4119    0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519    2.0162   -0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0325    1.3206   -1.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044    0.9380   -0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986    2.1862    0.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9184    0.3625   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128   -0.9692   -0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6897   -1.2214   -0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2055   -2.3099   -0.8205 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5071   -0.3169    0.2018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718   -2.1788   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3003   -2.1816   -1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7591   -2.6224    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494    0.2694   -2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7507    1.3398   -0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3685   -1.0153   -1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8437    0.5736   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9442   -0.3395    2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837   -0.2406    3.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042    0.9573    2.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818    1.9455    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459    0.5372   -1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571   -1.4436   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531   -2.0312   -0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904   -1.8341    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333   -1.1619   -1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323   -0.7403    2.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308   -0.4440    2.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813    0.9566    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170    2.1242    1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493    1.9817   -1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    3.0753   -0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6728    2.0507   -2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254    0.5069   -2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    2.7501   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6114    1.0805   -0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3242    0.3877    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1109   -1.0286   -1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385   -1.8200   -0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4224    0.6721    0.2110 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  2  0
  5  7  1  0
  7  8  2  0
  8  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
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  8  2  1  0
 17 11  1  0
 12  2  1  0
 20 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 26 56  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       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.503  -0.859   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.308  -2.387   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.112  -2.982   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.307  -4.510   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.338  -2.050   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.697  -1.787   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8   12                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11    2   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   19   26                                             
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   15   20   25                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   19                                                            
CONECT   26   15                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0249591
HETATM    1  C1  UNL     1      -2.938  -1.942  -0.609  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.809  -0.480  -0.167  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.769   0.280  -1.067  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.154  -0.310  -1.012  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.511  -0.795   0.337  1.00  0.00           C  
HETATM    6  O1  UNL     1      -6.545  -1.447   0.518  1.00  0.00           O  
HETATM    7  C6  UNL     1      -4.595  -0.467   1.416  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.299  -0.308   1.214  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.360   0.031   2.271  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.217   0.685   1.982  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.964   1.035   0.576  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.388  -0.015  -0.393  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.417  -1.134  -0.572  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.967  -0.982  -0.120  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.432   0.266   0.508  1.00  0.00           C  
HETATM   16  C15 UNL     1       1.817   0.040   1.977  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.443   1.412   0.375  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.752   2.016  -0.970  1.00  0.00           C  
HETATM   19  C18 UNL     1       2.033   1.321  -1.467  1.00  0.00           C  
HETATM   20  C19 UNL     1       2.604   0.938  -0.135  1.00  0.00           C  
HETATM   21  O2  UNL     1       2.699   2.186   0.560  1.00  0.00           O  
HETATM   22  C20 UNL     1       3.918   0.362  -0.090  1.00  0.00           C  
HETATM   23  C21 UNL     1       4.213  -0.969  -0.655  1.00  0.00           C  
HETATM   24  C22 UNL     1       5.690  -1.221  -0.424  1.00  0.00           C  
HETATM   25  O3  UNL     1       6.205  -2.310  -0.821  1.00  0.00           O  
HETATM   26  O4  UNL     1       6.507  -0.317   0.202  1.00  0.00           O  
HETATM   27  H1  UNL     1      -3.972  -2.179  -0.956  1.00  0.00           H  
HETATM   28  H2  UNL     1      -2.300  -2.182  -1.478  1.00  0.00           H  
HETATM   29  H3  UNL     1      -2.759  -2.622   0.254  1.00  0.00           H  
HETATM   30  H4  UNL     1      -3.449   0.269  -2.128  1.00  0.00           H  
HETATM   31  H5  UNL     1      -3.751   1.340  -0.736  1.00  0.00           H  
HETATM   32  H6  UNL     1      -5.368  -1.015  -1.829  1.00  0.00           H  
HETATM   33  H7  UNL     1      -5.844   0.574  -1.187  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.944  -0.340   2.451  1.00  0.00           H  
HETATM   35  H9  UNL     1      -2.584  -0.241   3.271  1.00  0.00           H  
HETATM   36  H10 UNL     1      -0.504   0.957   2.723  1.00  0.00           H  
HETATM   37  H11 UNL     1      -1.582   1.945   0.363  1.00  0.00           H  
HETATM   38  H12 UNL     1      -1.446   0.537  -1.387  1.00  0.00           H  
HETATM   39  H13 UNL     1      -0.457  -1.444  -1.665  1.00  0.00           H  
HETATM   40  H14 UNL     1      -0.853  -2.031  -0.051  1.00  0.00           H  
HETATM   41  H15 UNL     1       1.290  -1.834   0.558  1.00  0.00           H  
HETATM   42  H16 UNL     1       1.633  -1.162  -1.020  1.00  0.00           H  
HETATM   43  H17 UNL     1       1.132  -0.740   2.383  1.00  0.00           H  
HETATM   44  H18 UNL     1       2.831  -0.444   2.034  1.00  0.00           H  
HETATM   45  H19 UNL     1       1.881   0.957   2.552  1.00  0.00           H  
HETATM   46  H20 UNL     1       0.717   2.124   1.211  1.00  0.00           H  
HETATM   47  H21 UNL     1      -0.049   1.982  -1.696  1.00  0.00           H  
HETATM   48  H22 UNL     1       1.067   3.075  -0.793  1.00  0.00           H  
HETATM   49  H23 UNL     1       2.673   2.051  -2.012  1.00  0.00           H  
HETATM   50  H24 UNL     1       1.825   0.507  -2.155  1.00  0.00           H  
HETATM   51  H25 UNL     1       3.292   2.750  -0.024  1.00  0.00           H  
HETATM   52  H26 UNL     1       4.611   1.080  -0.634  1.00  0.00           H  
HETATM   53  H27 UNL     1       4.324   0.388   0.953  1.00  0.00           H  
HETATM   54  H28 UNL     1       4.111  -1.029  -1.757  1.00  0.00           H  
HETATM   55  H29 UNL     1       3.738  -1.820  -0.124  1.00  0.00           H  
HETATM   56  H30 UNL     1       6.422   0.672   0.211  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    8   12
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6    6    7
CONECT    7    8    8   34
CONECT    8    9
CONECT    9   10   10   35
CONECT   10   11   36
CONECT   11   12   17   37
CONECT   12   13   38
CONECT   13   14   39   40
CONECT   14   15   41   42
CONECT   15   16   17   20
CONECT   16   43   44   45
CONECT   17   18   46
CONECT   18   19   47   48
CONECT   19   20   49   50
CONECT   20   21   22
CONECT   21   51
CONECT   22   23   52   53
CONECT   23   24   54   55
CONECT   24   25   25   26
CONECT   26   56
END

HMDB0249591
     RDKit          3D
Canrenoic acid
 56 59  0  0  0  0  0  0  0  0999 V2000
   -2.9384   -1.9424   -0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8086   -0.4804   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7687    0.2802   -1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1536   -0.3096   -1.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5113   -0.7951    0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5451   -1.4474    0.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5945   -0.4672    1.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2989   -0.3084    1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3599    0.0306    2.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174    0.6850    1.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645    1.0349    0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3884   -0.0151   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4172   -1.1345   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670   -0.9821   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322    0.2662    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169    0.0404    1.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4427    1.4119    0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519    2.0162   -0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0325    1.3206   -1.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044    0.9380   -0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986    2.1862    0.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9184    0.3625   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128   -0.9692   -0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6897   -1.2214   -0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2055   -2.3099   -0.8205 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5071   -0.3169    0.2018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718   -2.1788   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3003   -2.1816   -1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7591   -2.6224    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494    0.2694   -2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7507    1.3398   -0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3685   -1.0153   -1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8437    0.5736   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9442   -0.3395    2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837   -0.2406    3.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042    0.9573    2.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818    1.9455    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459    0.5372   -1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571   -1.4436   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531   -2.0312   -0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904   -1.8341    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333   -1.1619   -1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323   -0.7403    2.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308   -0.4440    2.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813    0.9566    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170    2.1242    1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493    1.9817   -1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    3.0753   -0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6728    2.0507   -2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254    0.5069   -2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    2.7501   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6114    1.0805   -0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3242    0.3877    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1109   -1.0286   -1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385   -1.8200   -0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4224    0.6721    0.2110 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  2  0
  5  7  1  0
  7  8  2  0
  8  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
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  8  2  1  0
 17 11  1  0
 12  2  1  0
 20 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 26 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-{14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadeca-6,8-dien-14-yl}propanoate	Generator
Canrenoate	Generator

Chemical Formula

C₂₂H₃₀O₄

Average Molecular Weight

358.478

Monoisotopic Molecular Weight

358.214409446

IUPAC Name

3-{14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-14-yl}propanoic acid

Traditional Name

3-{14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-14-yl}propanoic acid

CAS Registry Number

Not Available

SMILES

CC12CCC3C(C=CC4=CC(=O)CCC34C)C1CCC2(O)CCC(O)=O

InChI Identifier

InChI=1S/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)

InChI Key

PBKZPPIHUVSDNM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Androstane steroids

Direct Parent

Androgens and derivatives

Alternative Parents

Substituents

Androgen-skeleton
Steroid acid
3-oxosteroid
17-hydroxysteroid
Oxosteroid
Hydroxysteroid
Cyclohexenone
Cyclic alcohol
Tertiary alcohol
Cyclic ketone
Ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	2.73	ALOGPS
logP	2.93	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	4.48	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	100.98 m³·mol⁻¹	ChemAxon
Polarizability	40.71 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	216.654	30932474
DeepCCS	[M+Na]+	192.025	30932474
AllCCS	[M+H]+	190.3	32859911
AllCCS	[M+H-H2O]+	187.7	32859911
AllCCS	[M+NH4]+	192.8	32859911
AllCCS	[M+Na]+	193.5	32859911
AllCCS	[M-H]-	193.3	32859911
AllCCS	[M+Na-2H]-	193.8	32859911
AllCCS	[M+HCOO]-	194.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Canrenoic acid	CC12CCC3C(C=CC4=CC(=O)CCC34C)C1CCC2(O)CCC(O)=O	4174.8	Standard polar	33892256
Canrenoic acid	CC12CCC3C(C=CC4=CC(=O)CCC34C)C1CCC2(O)CCC(O)=O	2868.7	Standard non polar	33892256
Canrenoic acid	CC12CCC3C(C=CC4=CC(=O)CCC34C)C1CCC2(O)CCC(O)=O	3376.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Canrenoic acid,3TMS,isomer #1	CC12CC=C(O[Si](C)(C)C)C=C1C=CC1C2CCC2(C)C1CCC2(CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3280.0	Semi standard non polar	33892256
Canrenoic acid,3TMS,isomer #1	CC12CC=C(O[Si](C)(C)C)C=C1C=CC1C2CCC2(C)C1CCC2(CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3256.7	Standard non polar	33892256
Canrenoic acid,3TMS,isomer #1	CC12CC=C(O[Si](C)(C)C)C=C1C=CC1C2CCC2(C)C1CCC2(CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3725.2	Standard polar	33892256
Canrenoic acid,3TBDMS,isomer #1	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1C=CC1C2CCC2(C)C1CCC2(CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3994.5	Semi standard non polar	33892256
Canrenoic acid,3TBDMS,isomer #1	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1C=CC1C2CCC2(C)C1CCC2(CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3924.2	Standard non polar	33892256
Canrenoic acid,3TBDMS,isomer #1	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1C=CC1C2CCC2(C)C1CCC2(CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3978.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Canrenoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-057u-0769000000-1273b1206bb9d349fe58	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canrenoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canrenoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canrenoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canrenoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canrenoic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canrenoic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canrenoic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canrenoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canrenoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canrenoic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canrenoic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canrenoic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canrenoic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	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 - Canrenoic acid 10V, Positive-QTOF	splash10-0a4l-0009000000-0134f9e967526c8497e8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canrenoic acid 20V, Positive-QTOF	splash10-0ab9-0976000000-e4df2679e300a8d82618	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canrenoic acid 40V, Positive-QTOF	splash10-0570-4940000000-1b6e1301ab713493c638	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canrenoic acid 10V, Negative-QTOF	splash10-0a4i-0009000000-cf8e38a39c9dd9fad21d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canrenoic acid 20V, Negative-QTOF	splash10-0a4i-6009000000-5b85abac0a62719b35fa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canrenoic acid 40V, Negative-QTOF	splash10-0aos-2095000000-f7dcba6935fdea0dc44b	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

4706

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4872

PDB ID

Not Available

ChEBI ID

143459

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 Canrenoic acid (HMDB0249591)

MOL for HMDB0249591 (Canrenoic acid)

3D MOL for HMDB0249591 (Canrenoic acid)

3D SDF for HMDB0249591 (Canrenoic acid)

3D-SDF for HMDB0249591 (Canrenoic acid)

PDB for HMDB0249591 (Canrenoic acid)

3D PDB for HMDB0249591 (Canrenoic acid)

SMILES for HMDB0249591 (Canrenoic acid)

INCHI for HMDB0249591 (Canrenoic acid)

Structure for HMDB0249591 (Canrenoic acid)

3D Structure for HMDB0249591 (Canrenoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra