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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:58:02 UTC

Update Date

2021-09-26 22:52:52 UTC

HMDB ID

HMDB0244837

Secondary Accession Numbers

None

Metabolite Identification

Common Name

19-Nordeoxycorticosterone

Description

19-Nordeoxycorticosterone belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone. Based on a literature review very few articles have been published on 19-Nordeoxycorticosterone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 19-nordeoxycorticosterone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 19-Nordeoxycorticosterone 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

HMDB0244837
     RDKit          3D
19-Nordeoxycorticosterone
 51 54  0  0  0  0  0  0  0  0999 V2000
    2.8243    0.3481    1.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7325    0.3626    0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0094    1.6740    0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427    1.6020   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477    0.5968    0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034    0.2214   -0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2651    1.3744   -0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5404    0.9962   -1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1551   -0.0739   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3120   -0.0077    0.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3030   -1.2068   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961   -1.0226   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246   -2.2026    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2914   -1.8116    1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5188   -0.5394    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331   -0.8363    0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901   -1.6201   -0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -1.3176   -1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2613    0.2092   -0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767    0.9089   -1.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713    1.7467   -2.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    0.7913   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155    1.5317   -1.5301 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726   -0.1696    2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242   -0.3495    1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344    1.3620    1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008    2.4262    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381    1.9636    1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    2.6406    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    1.4329   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941    1.1869    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7953    0.0993   -1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7715    2.2580   -1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5333    1.7085    0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2972    0.5655   -2.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1842    1.8765   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7279   -2.1966    0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5841   -2.5343   -0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7383   -3.0758    0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5519   -2.6455    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9387   -1.8181    2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214   -0.2431    2.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -1.4904    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8017   -2.7022   -0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2764   -1.2084   -1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747   -1.6912   -0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440   -1.6497   -2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4498    0.4741   -1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2115   -0.2226   -0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9057    1.3558    0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3418    0.9226   -1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  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
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 16  2  1  0
 19  2  1  0
 15  5  1  0
 12  6  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
M  END


  Mrv1533004241511412D          

 23 26  0  0  0  0            999 V2000
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 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
  9 15  1  0  0  0  0
  6 16  1  0  0  0  0
  2 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
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244837

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-20-9-8-15-14-5-3-13(22)10-12(14)2-4-16(15)17(20)6-7-18(20)19(23)11-21/h10,14-18,21H,2-9,11H2,1H3

> <INCHI_KEY>
YNCNEPHWJBSKJJ-UHFFFAOYSA-N

> <FORMULA>
C20H28O3

> <MOLECULAR_WEIGHT>
316.441

> <EXACT_MASS>
316.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.41326942233705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-(2-hydroxyacetyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
3.0313092346666677

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.279089514412707

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.864724839123411

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2953178742361864

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
89.93239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(2-hydroxyacetyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244837
     RDKit          3D
19-Nordeoxycorticosterone
 51 54  0  0  0  0  0  0  0  0999 V2000
    2.8243    0.3481    1.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7325    0.3626    0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0094    1.6740    0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427    1.6020   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477    0.5968    0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034    0.2214   -0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2651    1.3744   -0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5404    0.9962   -1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1551   -0.0739   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3120   -0.0077    0.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3030   -1.2068   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961   -1.0226   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246   -2.2026    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2914   -1.8116    1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5188   -0.5394    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331   -0.8363    0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901   -1.6201   -0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -1.3176   -1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2613    0.2092   -0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767    0.9089   -1.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713    1.7467   -2.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    0.7913   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155    1.5317   -1.5301 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726   -0.1696    2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242   -0.3495    1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344    1.3620    1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008    2.4262    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381    1.9636    1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    2.6406    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    1.4329   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941    1.1869    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7953    0.0993   -1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7715    2.2580   -1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5333    1.7085    0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2972    0.5655   -2.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1842    1.8765   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7279   -2.1966    0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5841   -2.5343   -0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7383   -3.0758    0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5519   -2.6455    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9387   -1.8181    2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214   -0.2431    2.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -1.4904    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8017   -2.7022   -0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2764   -1.2084   -1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747   -1.6912   -0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440   -1.6497   -2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4498    0.4741   -1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2115   -0.2226   -0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9057    1.3558    0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3418    0.9226   -1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  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
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 16  2  1  0
 19  2  1  0
 15  5  1  0
 12  6  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.363  -7.289   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.312  -6.868   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16   19                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    5    9                                                  
CONECT   16    6    2   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18    2   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

COMPND    HMDB0244837
HETATM    1  C1  UNL     1       2.824   0.348   1.530  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.733   0.363   0.493  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.009   1.674   0.580  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.343   1.602  -0.086  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.248   0.597   0.593  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.303   0.221  -0.414  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.265   1.374  -0.593  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.540   0.996  -1.267  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.155  -0.074  -0.418  1.00  0.00           C  
HETATM   10  O1  UNL     1      -6.312  -0.008   0.005  1.00  0.00           O  
HETATM   11  C10 UNL     1      -4.303  -1.207  -0.118  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.996  -1.023  -0.128  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.125  -2.203   0.178  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.291  -1.812   1.334  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.519  -0.539   1.208  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.833  -0.836   0.661  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.890  -1.620  -0.600  1.00  0.00           C  
HETATM   18  C17 UNL     1       2.338  -1.318  -1.042  1.00  0.00           C  
HETATM   19  C18 UNL     1       2.261   0.209  -0.907  1.00  0.00           C  
HETATM   20  C19 UNL     1       3.477   0.909  -1.264  1.00  0.00           C  
HETATM   21  O2  UNL     1       3.371   1.747  -2.194  1.00  0.00           O  
HETATM   22  C20 UNL     1       4.827   0.791  -0.710  1.00  0.00           C  
HETATM   23  O3  UNL     1       5.715   1.532  -1.530  1.00  0.00           O  
HETATM   24  H1  UNL     1       2.373  -0.170   2.430  1.00  0.00           H  
HETATM   25  H2  UNL     1       3.624  -0.350   1.212  1.00  0.00           H  
HETATM   26  H3  UNL     1       3.134   1.362   1.784  1.00  0.00           H  
HETATM   27  H4  UNL     1       1.601   2.426   0.047  1.00  0.00           H  
HETATM   28  H5  UNL     1       0.838   1.964   1.631  1.00  0.00           H  
HETATM   29  H6  UNL     1      -0.780   2.641   0.003  1.00  0.00           H  
HETATM   30  H7  UNL     1      -0.280   1.433  -1.185  1.00  0.00           H  
HETATM   31  H8  UNL     1      -1.794   1.187   1.378  1.00  0.00           H  
HETATM   32  H9  UNL     1      -1.795   0.099  -1.417  1.00  0.00           H  
HETATM   33  H10 UNL     1      -2.772   2.258  -1.053  1.00  0.00           H  
HETATM   34  H11 UNL     1      -3.533   1.708   0.451  1.00  0.00           H  
HETATM   35  H12 UNL     1      -4.297   0.565  -2.256  1.00  0.00           H  
HETATM   36  H13 UNL     1      -5.184   1.876  -1.318  1.00  0.00           H  
HETATM   37  H14 UNL     1      -4.728  -2.197   0.114  1.00  0.00           H  
HETATM   38  H15 UNL     1      -1.584  -2.534  -0.723  1.00  0.00           H  
HETATM   39  H16 UNL     1      -2.738  -3.076   0.490  1.00  0.00           H  
HETATM   40  H17 UNL     1      -0.552  -2.646   1.519  1.00  0.00           H  
HETATM   41  H18 UNL     1      -1.939  -1.818   2.248  1.00  0.00           H  
HETATM   42  H19 UNL     1      -0.321  -0.243   2.290  1.00  0.00           H  
HETATM   43  H20 UNL     1       1.343  -1.490   1.433  1.00  0.00           H  
HETATM   44  H21 UNL     1       0.802  -2.702  -0.463  1.00  0.00           H  
HETATM   45  H22 UNL     1       0.276  -1.208  -1.423  1.00  0.00           H  
HETATM   46  H23 UNL     1       2.975  -1.691  -0.242  1.00  0.00           H  
HETATM   47  H24 UNL     1       2.544  -1.650  -2.052  1.00  0.00           H  
HETATM   48  H25 UNL     1       1.450   0.474  -1.659  1.00  0.00           H  
HETATM   49  H26 UNL     1       5.212  -0.223  -0.615  1.00  0.00           H  
HETATM   50  H27 UNL     1       4.906   1.356   0.271  1.00  0.00           H  
HETATM   51  H28 UNL     1       6.342   0.923  -1.987  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   16   19
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   15   31
CONECT    6    7   12   32
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   10   11
CONECT   11   12   12   37
CONECT   12   13
CONECT   13   14   38   39
CONECT   14   15   40   41
CONECT   15   16   42
CONECT   16   17   43
CONECT   17   18   44   45
CONECT   18   19   46   47
CONECT   19   20   48
CONECT   20   21   21   22
CONECT   22   23   49   50
CONECT   23   51
END

HMDB0244837
     RDKit          3D
19-Nordeoxycorticosterone
 51 54  0  0  0  0  0  0  0  0999 V2000
    2.8243    0.3481    1.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7325    0.3626    0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0094    1.6740    0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427    1.6020   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477    0.5968    0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034    0.2214   -0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2651    1.3744   -0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5404    0.9962   -1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1551   -0.0739   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3120   -0.0077    0.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3030   -1.2068   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961   -1.0226   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246   -2.2026    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2914   -1.8116    1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5188   -0.5394    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331   -0.8363    0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901   -1.6201   -0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -1.3176   -1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2613    0.2092   -0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767    0.9089   -1.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713    1.7467   -2.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    0.7913   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155    1.5317   -1.5301 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726   -0.1696    2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242   -0.3495    1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344    1.3620    1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008    2.4262    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381    1.9636    1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    2.6406    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    1.4329   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941    1.1869    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7953    0.0993   -1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7715    2.2580   -1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5333    1.7085    0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2972    0.5655   -2.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1842    1.8765   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7279   -2.1966    0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5841   -2.5343   -0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7383   -3.0758    0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5519   -2.6455    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9387   -1.8181    2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214   -0.2431    2.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -1.4904    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8017   -2.7022   -0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2764   -1.2084   -1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747   -1.6912   -0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440   -1.6497   -2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4498    0.4741   -1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2115   -0.2226   -0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9057    1.3558    0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3418    0.9226   -1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  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
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 16  2  1  0
 19  2  1  0
 15  5  1  0
 12  6  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₈O₃

Average Molecular Weight

316.441

Monoisotopic Molecular Weight

316.203844762

IUPAC Name

14-(2-hydroxyacetyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

Traditional Name

14-(2-hydroxyacetyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2C(=O)CO

InChI Identifier

InChI=1S/C20H28O3/c1-20-9-8-15-14-5-3-13(22)10-12(14)2-4-16(15)17(20)6-7-18(20)19(23)11-21/h10,14-18,21H,2-9,11H2,1H3

InChI Key

YNCNEPHWJBSKJJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

21-hydroxysteroids

Alternative Parents

Substituents

Progestogin-skeleton
21-hydroxysteroid
Pregnane-skeleton
20-oxosteroid
3-oxo-delta-4-steroid
3-oxosteroid
Oxosteroid
Delta-4-steroid
Cyclohexenone
Alpha-hydroxy ketone
Cyclic ketone
Ketone
Organic oxygen compound
Organooxygen compound
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxide
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)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.79	ALOGPS
logP	3.03	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	13.86	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	89.93 m³·mol⁻¹	ChemAxon
Polarizability	36.41 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]-	209.732	30932474
DeepCCS	[M+Na]+	185.297	30932474
AllCCS	[M+H]+	179.8	32859911
AllCCS	[M+H-H2O]+	176.8	32859911
AllCCS	[M+NH4]+	182.5	32859911
AllCCS	[M+Na]+	183.3	32859911
AllCCS	[M-H]-	184.6	32859911
AllCCS	[M+Na-2H]-	184.8	32859911
AllCCS	[M+HCOO]-	185.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	14.8324 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.39 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2583.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	325.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	197.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	179.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	442.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	569.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	617.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	113.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1214.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	455.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1437.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	340.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	434.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	292.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	329.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	58.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
19-Nordeoxycorticosterone	CC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2C(=O)CO	3148.7	Standard polar	33892256
19-Nordeoxycorticosterone	CC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2C(=O)CO	2673.6	Standard non polar	33892256
19-Nordeoxycorticosterone	CC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2C(=O)CO	2958.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
19-Nordeoxycorticosterone,2TMS,isomer #1	CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3043.2	Semi standard non polar	33892256
19-Nordeoxycorticosterone,2TMS,isomer #1	CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	2970.7	Standard non polar	33892256
19-Nordeoxycorticosterone,2TMS,isomer #1	CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3415.8	Standard polar	33892256
19-Nordeoxycorticosterone,2TMS,isomer #2	CC12CCC3C4CC=C(O[Si](C)(C)C)C=C4CCC3C1CCC2C(=O)CO[Si](C)(C)C	2988.2	Semi standard non polar	33892256
19-Nordeoxycorticosterone,2TMS,isomer #2	CC12CCC3C4CC=C(O[Si](C)(C)C)C=C4CCC3C1CCC2C(=O)CO[Si](C)(C)C	2979.5	Standard non polar	33892256
19-Nordeoxycorticosterone,2TMS,isomer #2	CC12CCC3C4CC=C(O[Si](C)(C)C)C=C4CCC3C1CCC2C(=O)CO[Si](C)(C)C	3399.8	Standard polar	33892256
19-Nordeoxycorticosterone,2TMS,isomer #3	CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3062.4	Semi standard non polar	33892256
19-Nordeoxycorticosterone,2TMS,isomer #3	CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C	2948.5	Standard non polar	33892256
19-Nordeoxycorticosterone,2TMS,isomer #3	CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3378.5	Standard polar	33892256
19-Nordeoxycorticosterone,2TMS,isomer #4	CC12CCC3C4CC=C(O[Si](C)(C)C)C=C4CCC3C1CCC2=C(CO)O[Si](C)(C)C	2946.6	Semi standard non polar	33892256
19-Nordeoxycorticosterone,2TMS,isomer #4	CC12CCC3C4CC=C(O[Si](C)(C)C)C=C4CCC3C1CCC2=C(CO)O[Si](C)(C)C	2923.7	Standard non polar	33892256
19-Nordeoxycorticosterone,2TMS,isomer #4	CC12CCC3C4CC=C(O[Si](C)(C)C)C=C4CCC3C1CCC2=C(CO)O[Si](C)(C)C	3441.3	Standard polar	33892256
19-Nordeoxycorticosterone,2TMS,isomer #5	CC12CCC3C4CC=C(O[Si](C)(C)C)C=C4CCC3C1CCC2C(=CO)O[Si](C)(C)C	2888.4	Semi standard non polar	33892256
19-Nordeoxycorticosterone,2TMS,isomer #5	CC12CCC3C4CC=C(O[Si](C)(C)C)C=C4CCC3C1CCC2C(=CO)O[Si](C)(C)C	2906.5	Standard non polar	33892256
19-Nordeoxycorticosterone,2TMS,isomer #5	CC12CCC3C4CC=C(O[Si](C)(C)C)C=C4CCC3C1CCC2C(=CO)O[Si](C)(C)C	3431.9	Standard polar	33892256
19-Nordeoxycorticosterone,3TMS,isomer #1	CC12CCC3C4CC=C(O[Si](C)(C)C)C=C4CCC3C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	2987.1	Semi standard non polar	33892256
19-Nordeoxycorticosterone,3TMS,isomer #1	CC12CCC3C4CC=C(O[Si](C)(C)C)C=C4CCC3C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3066.5	Standard non polar	33892256
19-Nordeoxycorticosterone,3TMS,isomer #1	CC12CCC3C4CC=C(O[Si](C)(C)C)C=C4CCC3C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3388.1	Standard polar	33892256
19-Nordeoxycorticosterone,3TMS,isomer #2	CC12CCC3C4CC=C(O[Si](C)(C)C)C=C4CCC3C1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C	2943.9	Semi standard non polar	33892256
19-Nordeoxycorticosterone,3TMS,isomer #2	CC12CCC3C4CC=C(O[Si](C)(C)C)C=C4CCC3C1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3035.3	Standard non polar	33892256
19-Nordeoxycorticosterone,3TMS,isomer #2	CC12CCC3C4CC=C(O[Si](C)(C)C)C=C4CCC3C1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3378.8	Standard polar	33892256
19-Nordeoxycorticosterone,2TBDMS,isomer #1	CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3607.8	Semi standard non polar	33892256
19-Nordeoxycorticosterone,2TBDMS,isomer #1	CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3499.7	Standard non polar	33892256
19-Nordeoxycorticosterone,2TBDMS,isomer #1	CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3615.8	Standard polar	33892256
19-Nordeoxycorticosterone,2TBDMS,isomer #2	CC12CCC3C4CC=C(O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2C(=O)CO[Si](C)(C)C(C)(C)C	3523.2	Semi standard non polar	33892256
19-Nordeoxycorticosterone,2TBDMS,isomer #2	CC12CCC3C4CC=C(O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2C(=O)CO[Si](C)(C)C(C)(C)C	3460.3	Standard non polar	33892256
19-Nordeoxycorticosterone,2TBDMS,isomer #2	CC12CCC3C4CC=C(O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2C(=O)CO[Si](C)(C)C(C)(C)C	3607.6	Standard polar	33892256
19-Nordeoxycorticosterone,2TBDMS,isomer #3	CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3589.8	Semi standard non polar	33892256
19-Nordeoxycorticosterone,2TBDMS,isomer #3	CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3472.2	Standard non polar	33892256
19-Nordeoxycorticosterone,2TBDMS,isomer #3	CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3604.0	Standard polar	33892256
19-Nordeoxycorticosterone,2TBDMS,isomer #4	CC12CCC3C4CC=C(O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2=C(CO)O[Si](C)(C)C(C)(C)C	3490.8	Semi standard non polar	33892256
19-Nordeoxycorticosterone,2TBDMS,isomer #4	CC12CCC3C4CC=C(O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2=C(CO)O[Si](C)(C)C(C)(C)C	3383.8	Standard non polar	33892256
19-Nordeoxycorticosterone,2TBDMS,isomer #4	CC12CCC3C4CC=C(O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2=C(CO)O[Si](C)(C)C(C)(C)C	3643.1	Standard polar	33892256
19-Nordeoxycorticosterone,2TBDMS,isomer #5	CC12CCC3C4CC=C(O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2C(=CO)O[Si](C)(C)C(C)(C)C	3415.5	Semi standard non polar	33892256
19-Nordeoxycorticosterone,2TBDMS,isomer #5	CC12CCC3C4CC=C(O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2C(=CO)O[Si](C)(C)C(C)(C)C	3390.7	Standard non polar	33892256
19-Nordeoxycorticosterone,2TBDMS,isomer #5	CC12CCC3C4CC=C(O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2C(=CO)O[Si](C)(C)C(C)(C)C	3647.2	Standard polar	33892256
19-Nordeoxycorticosterone,3TBDMS,isomer #1	CC12CCC3C4CC=C(O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3723.0	Semi standard non polar	33892256
19-Nordeoxycorticosterone,3TBDMS,isomer #1	CC12CCC3C4CC=C(O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3744.4	Standard non polar	33892256
19-Nordeoxycorticosterone,3TBDMS,isomer #1	CC12CCC3C4CC=C(O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3636.8	Standard polar	33892256
19-Nordeoxycorticosterone,3TBDMS,isomer #2	CC12CCC3C4CC=C(O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3681.0	Semi standard non polar	33892256
19-Nordeoxycorticosterone,3TBDMS,isomer #2	CC12CCC3C4CC=C(O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3705.9	Standard non polar	33892256
19-Nordeoxycorticosterone,3TBDMS,isomer #2	CC12CCC3C4CC=C(O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3640.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Nordeoxycorticosterone GC-MS (Non-derivatized) - 70eV, Positive	splash10-004r-1491000000-bbcc69b7a769fe37e6a0	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Nordeoxycorticosterone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Nordeoxycorticosterone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Nordeoxycorticosterone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Nordeoxycorticosterone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Nordeoxycorticosterone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Nordeoxycorticosterone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Nordeoxycorticosterone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Nordeoxycorticosterone GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Nordeoxycorticosterone GC-MS (TBDMS_1_4) - 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 - 19-Nordeoxycorticosterone 10V, Positive-QTOF	splash10-014i-0059000000-06cd86454e90592f7430	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Nordeoxycorticosterone 20V, Positive-QTOF	splash10-0a4i-0290000000-b371b23dd71de719754b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Nordeoxycorticosterone 40V, Positive-QTOF	splash10-0563-2920000000-aebe29f70d92b8d9413e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Nordeoxycorticosterone 10V, Negative-QTOF	splash10-014i-0009000000-7f4724c503c12096b5b6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Nordeoxycorticosterone 20V, Negative-QTOF	splash10-066r-0096000000-77bda5e48c4baab0f964	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Nordeoxycorticosterone 40V, Negative-QTOF	splash10-096r-2293000000-d7082ac69c7eb73c92a6	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

4246091

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5069272

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 19-Nordeoxycorticosterone (HMDB0244837)

MOL for HMDB0244837 (19-Nordeoxycorticosterone)

3D MOL for HMDB0244837 (19-Nordeoxycorticosterone)

3D SDF for HMDB0244837 (19-Nordeoxycorticosterone)

3D-SDF for HMDB0244837 (19-Nordeoxycorticosterone)

PDB for HMDB0244837 (19-Nordeoxycorticosterone)

3D PDB for HMDB0244837 (19-Nordeoxycorticosterone)

SMILES for HMDB0244837 (19-Nordeoxycorticosterone)

INCHI for HMDB0244837 (19-Nordeoxycorticosterone)

Structure for HMDB0244837 (19-Nordeoxycorticosterone)

3D Structure for HMDB0244837 (19-Nordeoxycorticosterone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra