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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:29:47 UTC

Update Date

2021-09-26 23:17:23 UTC

HMDB ID

HMDB0259689

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione

Description

1-{5-hydroxy-2,15-dimethyl-6-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,5-dien-14-yl}-3-methylbutan-1-one belongs to the class of organic compounds known as 20-oxosteroids. These are steroid derivatives carrying a C=O group at the 20-position of the steroid skeleton. Based on a literature review very few articles have been published on 1-{5-hydroxy-2,15-dimethyl-6-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,5-dien-14-yl}-3-methylbutan-1-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). (5alpha)-23-methyl-4-aza-21-norchol-1-ene-3,20-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione 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


  Mrv1652309122100302D          

 26 29  0  0  0  0            999 V2000
    7.4347   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3066   -2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -1.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -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
  2  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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 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
 10 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
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  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
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END

HMDB0259689
     RDKit          3D
(5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione
 61 64  0  0  0  0  0  0  0  0999 V2000
    5.9079    0.7253   -0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6644   -0.4861    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561   -1.7328   -0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3930   -0.3667    0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972   -0.2152    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786   -0.1950   -1.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798   -0.0873    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8288    1.1423    1.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263    1.7109    1.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802    0.5963    0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5328    0.8352    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642    1.6479    0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6990    1.8378   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3480    0.4844   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0413    0.1894    0.9548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5943   -1.1000    1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5546   -1.3107    1.9436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0125   -2.1788    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291   -1.9154   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4058   -0.5909   -0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1845   -0.4776   -2.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1006   -0.5866    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4872   -0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122   -0.8924   -0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611    0.2073   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1299    1.4325   -0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    1.6452   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0179    0.7505   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3834    0.6209   -1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5429   -0.5658    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6582   -2.0750   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600   -2.5640   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2458   -1.5794   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5362    0.4897    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3242   -1.2672    1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6243   -1.0074    1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6036    1.8773    1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847    0.7656    2.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    1.9062    2.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470    2.6484    0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2993   -0.2695    1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246    1.2108   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1863    2.6250    1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9772    1.0392    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416    2.5496    0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2323    2.1500   -1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1223    0.5891   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1461    0.8951    1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4116   -3.1812    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5861   -2.7384   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0809   -1.4951   -2.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1283   -0.0671   -2.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030    0.1249   -2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3152   -0.8970    1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372   -2.3428    0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5166   -2.0099   -1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967   -0.5521   -2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9704   -1.7256   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    1.9341   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3885    1.1341   -2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545    2.1952   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25  7  1  0
 25 10  1  0
 22 11  1  0
 20 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 18 49  1  0
 19 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
M  END


  Mrv1652309122100302D          

 26 29  0  0  0  0            999 V2000
    7.4347   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3066   -2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -1.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -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
  2  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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 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
 10 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
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  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
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259689

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(=O)C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C23H35NO2/c1-14(2)13-19(25)18-7-6-16-15-5-8-20-23(4,12-10-21(26)24-20)17(15)9-11-22(16,18)3/h10,12,14-18,20H,5-9,11,13H2,1-4H3,(H,24,26)

> <INCHI_KEY>
RDPJISLOFXUIDK-UHFFFAOYSA-N

> <FORMULA>
C23H35NO2

> <MOLECULAR_WEIGHT>
357.538

> <EXACT_MASS>
357.266779371

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
42.27672647583814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,15-dimethyl-14-(3-methylbutanoyl)-6-azatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-3-en-5-one

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
4.364568054

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.582996375569326

> <JCHEM_PKA_STRONGEST_BASIC>
-0.16413074944756068

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
104.99909999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,15-dimethyl-14-(3-methylbutanoyl)-6-azatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-3-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259689
     RDKit          3D
(5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione
 61 64  0  0  0  0  0  0  0  0999 V2000
    5.9079    0.7253   -0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6644   -0.4861    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561   -1.7328   -0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3930   -0.3667    0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972   -0.2152    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786   -0.1950   -1.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798   -0.0873    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8288    1.1423    1.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263    1.7109    1.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802    0.5963    0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5328    0.8352    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642    1.6479    0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6990    1.8378   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3480    0.4844   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0413    0.1894    0.9548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5943   -1.1000    1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5546   -1.3107    1.9436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0125   -2.1788    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291   -1.9154   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4058   -0.5909   -0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1845   -0.4776   -2.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1006   -0.5866    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4872   -0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122   -0.8924   -0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611    0.2073   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1299    1.4325   -0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    1.6452   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0179    0.7505   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3834    0.6209   -1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5429   -0.5658    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6582   -2.0750   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600   -2.5640   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2458   -1.5794   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5362    0.4897    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3242   -1.2672    1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6243   -1.0074    1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6036    1.8773    1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847    0.7656    2.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    1.9062    2.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470    2.6484    0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2993   -0.2695    1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246    1.2108   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1863    2.6250    1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9772    1.0392    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416    2.5496    0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2323    2.1500   -1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1223    0.5891   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1461    0.8951    1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4116   -3.1812    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5861   -2.7384   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0809   -1.4951   -2.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1283   -0.0671   -2.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030    0.1249   -2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3152   -0.8970    1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372   -2.3428    0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5166   -2.0099   -1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967   -0.5521   -2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9704   -1.7256   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    1.9341   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3885    1.1341   -2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545    2.1952   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25  7  1  0
 25 10  1  0
 22 11  1  0
 20 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 18 49  1  0
 19 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      13.878  -2.275   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.353  -2.485   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.772  -3.912   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.407  -1.269   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.302  -2.907   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       0.810   2.218   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.069  -1.700   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    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10    7   12   26                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   14   20   25                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   18                                                       
CONECT   25   19                                                            
CONECT   26   11                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0259689
HETATM    1  C1  UNL     1       5.908   0.725  -0.702  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.664  -0.486   0.169  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.656  -1.733  -0.693  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.393  -0.367   0.982  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.197  -0.215   0.121  1.00  0.00           C  
HETATM    6  O1  UNL     1       3.279  -0.195  -1.078  1.00  0.00           O  
HETATM    7  C6  UNL     1       1.880  -0.087   0.781  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.829   1.142   1.703  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.426   1.711   1.548  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.280   0.596   0.913  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.533   0.835   0.192  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.564   1.648   0.889  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.699   1.838  -0.127  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.348   0.484  -0.275  1.00  0.00           C  
HETATM   15  N1  UNL     1      -5.041   0.189   0.955  1.00  0.00           N  
HETATM   16  C14 UNL     1      -5.594  -1.100   1.136  1.00  0.00           C  
HETATM   17  O2  UNL     1      -6.555  -1.311   1.944  1.00  0.00           O  
HETATM   18  C15 UNL     1      -5.012  -2.179   0.354  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.029  -1.915  -0.462  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.406  -0.591  -0.698  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.185  -0.478  -2.202  1.00  0.00           C  
HETATM   22  C19 UNL     1      -2.101  -0.587   0.032  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.072  -1.487  -0.518  1.00  0.00           C  
HETATM   24  C21 UNL     1       0.212  -0.892  -0.939  1.00  0.00           C  
HETATM   25  C22 UNL     1       0.761   0.207  -0.155  1.00  0.00           C  
HETATM   26  C23 UNL     1       1.130   1.432  -0.960  1.00  0.00           C  
HETATM   27  H1  UNL     1       5.654   1.645  -0.158  1.00  0.00           H  
HETATM   28  H2  UNL     1       7.018   0.750  -0.903  1.00  0.00           H  
HETATM   29  H3  UNL     1       5.383   0.621  -1.672  1.00  0.00           H  
HETATM   30  H4  UNL     1       6.543  -0.566   0.855  1.00  0.00           H  
HETATM   31  H5  UNL     1       4.658  -2.075  -0.972  1.00  0.00           H  
HETATM   32  H6  UNL     1       6.160  -2.564  -0.123  1.00  0.00           H  
HETATM   33  H7  UNL     1       6.246  -1.579  -1.623  1.00  0.00           H  
HETATM   34  H8  UNL     1       4.536   0.490   1.682  1.00  0.00           H  
HETATM   35  H9  UNL     1       4.324  -1.267   1.606  1.00  0.00           H  
HETATM   36  H10 UNL     1       1.624  -1.007   1.345  1.00  0.00           H  
HETATM   37  H11 UNL     1       2.604   1.877   1.424  1.00  0.00           H  
HETATM   38  H12 UNL     1       1.985   0.766   2.725  1.00  0.00           H  
HETATM   39  H13 UNL     1       0.045   1.906   2.574  1.00  0.00           H  
HETATM   40  H14 UNL     1       0.447   2.648   0.987  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.299  -0.269   1.610  1.00  0.00           H  
HETATM   42  H16 UNL     1      -1.425   1.211  -0.845  1.00  0.00           H  
HETATM   43  H17 UNL     1      -2.186   2.625   1.246  1.00  0.00           H  
HETATM   44  H18 UNL     1      -2.977   1.039   1.726  1.00  0.00           H  
HETATM   45  H19 UNL     1      -4.442   2.550   0.231  1.00  0.00           H  
HETATM   46  H20 UNL     1      -3.232   2.150  -1.087  1.00  0.00           H  
HETATM   47  H21 UNL     1      -5.122   0.589  -1.064  1.00  0.00           H  
HETATM   48  H22 UNL     1      -5.146   0.895   1.708  1.00  0.00           H  
HETATM   49  H23 UNL     1      -5.412  -3.181   0.468  1.00  0.00           H  
HETATM   50  H24 UNL     1      -3.586  -2.738  -1.056  1.00  0.00           H  
HETATM   51  H25 UNL     1      -3.081  -1.495  -2.664  1.00  0.00           H  
HETATM   52  H26 UNL     1      -4.128  -0.067  -2.622  1.00  0.00           H  
HETATM   53  H27 UNL     1      -2.303   0.125  -2.453  1.00  0.00           H  
HETATM   54  H28 UNL     1      -2.315  -0.897   1.084  1.00  0.00           H  
HETATM   55  H29 UNL     1      -0.837  -2.343   0.183  1.00  0.00           H  
HETATM   56  H30 UNL     1      -1.517  -2.010  -1.417  1.00  0.00           H  
HETATM   57  H31 UNL     1       0.097  -0.552  -2.011  1.00  0.00           H  
HETATM   58  H32 UNL     1       0.970  -1.726  -1.014  1.00  0.00           H  
HETATM   59  H33 UNL     1       2.054   1.934  -0.566  1.00  0.00           H  
HETATM   60  H34 UNL     1       1.388   1.134  -2.005  1.00  0.00           H  
HETATM   61  H35 UNL     1       0.354   2.195  -0.999  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    4   30
CONECT    3   31   32   33
CONECT    4    5   34   35
CONECT    5    6    6    7
CONECT    7    8   25   36
CONECT    8    9   37   38
CONECT    9   10   39   40
CONECT   10   11   25   41
CONECT   11   12   22   42
CONECT   12   13   43   44
CONECT   13   14   45   46
CONECT   14   15   20   47
CONECT   15   16   48
CONECT   16   17   17   18
CONECT   18   19   19   49
CONECT   19   20   50
CONECT   20   21   22
CONECT   21   51   52   53
CONECT   22   23   54
CONECT   23   24   55   56
CONECT   24   25   57   58
CONECT   25   26
CONECT   26   59   60   61
END

HMDB0259689
     RDKit          3D
(5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione
 61 64  0  0  0  0  0  0  0  0999 V2000
    5.9079    0.7253   -0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6644   -0.4861    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561   -1.7328   -0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3930   -0.3667    0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972   -0.2152    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786   -0.1950   -1.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798   -0.0873    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8288    1.1423    1.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263    1.7109    1.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802    0.5963    0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5328    0.8352    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642    1.6479    0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6990    1.8378   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3480    0.4844   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0413    0.1894    0.9548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5943   -1.1000    1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5546   -1.3107    1.9436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0125   -2.1788    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291   -1.9154   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4058   -0.5909   -0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1845   -0.4776   -2.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1006   -0.5866    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4872   -0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122   -0.8924   -0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611    0.2073   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1299    1.4325   -0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    1.6452   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0179    0.7505   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3834    0.6209   -1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5429   -0.5658    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6582   -2.0750   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600   -2.5640   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2458   -1.5794   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5362    0.4897    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3242   -1.2672    1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6243   -1.0074    1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6036    1.8773    1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847    0.7656    2.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    1.9062    2.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470    2.6484    0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2993   -0.2695    1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246    1.2108   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1863    2.6250    1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9772    1.0392    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416    2.5496    0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2323    2.1500   -1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1223    0.5891   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1461    0.8951    1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4116   -3.1812    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5861   -2.7384   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0809   -1.4951   -2.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1283   -0.0671   -2.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030    0.1249   -2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3152   -0.8970    1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372   -2.3428    0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5166   -2.0099   -1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967   -0.5521   -2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9704   -1.7256   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    1.9341   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3885    1.1341   -2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545    2.1952   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25  7  1  0
 25 10  1  0
 22 11  1  0
 20 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 18 49  1  0
 19 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(5a)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione	Generator
(5Α)-23-methyl-4-aza-21-norchol-1-ene-3,20-dione	Generator

Chemical Formula

C₂₃H₃₅NO₂

Average Molecular Weight

357.538

Monoisotopic Molecular Weight

357.266779371

IUPAC Name

2,15-dimethyl-14-(3-methylbutanoyl)-6-azatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-3-en-5-one

Traditional Name

2,15-dimethyl-14-(3-methylbutanoyl)-6-azatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-3-en-5-one

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C

InChI Identifier

InChI=1S/C23H35NO2/c1-14(2)13-19(25)18-7-6-16-15-5-8-20-23(4,12-10-21(26)24-20)17(15)9-11-22(16,18)3/h10,12,14-18,20H,5-9,11,13H2,1-4H3,(H,24,26)

InChI Key

RDPJISLOFXUIDK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 20-oxosteroids. These are steroid derivatives carrying a C=O group at the 20-position of the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

20-oxosteroids

Alternative Parents

Substituents

20-oxosteroid
Androgen-skeleton
Androstane-skeleton
3-oxosteroid
3-oxo-4-azasteroid
4-azasteroid
Azasteroid
Carboxamide group
Ketone
Secondary carboxylic acid amide
Lactam
Azacycle
Carboxylic acid derivative
Organoheterocyclic compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen 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	3.76	ALOGPS
logP	4.36	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	14.58	ChemAxon
pKa (Strongest Basic)	-0.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.17 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	105 m³·mol⁻¹	ChemAxon
Polarizability	42.28 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]-	225.851	30932474
DeepCCS	[M+Na]+	201.203	30932474
AllCCS	[M+H]+	192.1	32859911
AllCCS	[M+H-H2O]+	189.5	32859911
AllCCS	[M+NH4]+	194.5	32859911
AllCCS	[M+Na]+	195.2	32859911
AllCCS	[M-H]-	196.6	32859911
AllCCS	[M+Na-2H]-	197.4	32859911
AllCCS	[M+HCOO]-	198.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione	CC(C)CC(=O)C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C	3777.9	Standard polar	33892256
(5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione	CC(C)CC(=O)C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C	2778.7	Standard non polar	33892256
(5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione	CC(C)CC(=O)C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C	3240.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione,1TMS,isomer #1	CC(C)CC(O[Si](C)(C)C)=C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C	3122.0	Semi standard non polar	33892256
(5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione,1TMS,isomer #1	CC(C)CC(O[Si](C)(C)C)=C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C	3011.8	Standard non polar	33892256
(5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione,1TMS,isomer #1	CC(C)CC(O[Si](C)(C)C)=C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C	3542.9	Standard polar	33892256
(5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione,1TMS,isomer #2	CC(C)C=C(O[Si](C)(C)C)C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C	3121.4	Semi standard non polar	33892256
(5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione,1TMS,isomer #2	CC(C)C=C(O[Si](C)(C)C)C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C	3000.7	Standard non polar	33892256
(5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione,1TMS,isomer #2	CC(C)C=C(O[Si](C)(C)C)C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C	3525.4	Standard polar	33892256
(5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione,1TMS,isomer #3	CC(C)CC(=O)C1CCC2C3CCC4N([Si](C)(C)C)C(=O)C=CC4(C)C3CCC12C	3188.7	Semi standard non polar	33892256
(5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione,1TMS,isomer #3	CC(C)CC(=O)C1CCC2C3CCC4N([Si](C)(C)C)C(=O)C=CC4(C)C3CCC12C	3089.7	Standard non polar	33892256
(5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione,1TMS,isomer #3	CC(C)CC(=O)C1CCC2C3CCC4N([Si](C)(C)C)C(=O)C=CC4(C)C3CCC12C	3365.1	Standard polar	33892256
(5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione,2TMS,isomer #1	CC(C)CC(O[Si](C)(C)C)=C1CCC2C3CCC4N([Si](C)(C)C)C(=O)C=CC4(C)C3CCC12C	3132.8	Semi standard non polar	33892256
(5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione,2TMS,isomer #1	CC(C)CC(O[Si](C)(C)C)=C1CCC2C3CCC4N([Si](C)(C)C)C(=O)C=CC4(C)C3CCC12C	3095.5	Standard non polar	33892256
(5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione,2TMS,isomer #1	CC(C)CC(O[Si](C)(C)C)=C1CCC2C3CCC4N([Si](C)(C)C)C(=O)C=CC4(C)C3CCC12C	3401.7	Standard polar	33892256
(5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione,2TMS,isomer #2	CC(C)C=C(O[Si](C)(C)C)C1CCC2C3CCC4N([Si](C)(C)C)C(=O)C=CC4(C)C3CCC12C	3110.7	Semi standard non polar	33892256
(5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione,2TMS,isomer #2	CC(C)C=C(O[Si](C)(C)C)C1CCC2C3CCC4N([Si](C)(C)C)C(=O)C=CC4(C)C3CCC12C	3076.5	Standard non polar	33892256
(5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione,2TMS,isomer #2	CC(C)C=C(O[Si](C)(C)C)C1CCC2C3CCC4N([Si](C)(C)C)C(=O)C=CC4(C)C3CCC12C	3400.6	Standard polar	33892256
(5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione,1TBDMS,isomer #1	CC(C)CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C	3365.5	Semi standard non polar	33892256
(5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione,1TBDMS,isomer #1	CC(C)CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C	3269.6	Standard non polar	33892256
(5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione,1TBDMS,isomer #1	CC(C)CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C	3688.3	Standard polar	33892256
(5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione,1TBDMS,isomer #2	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C	3366.5	Semi standard non polar	33892256
(5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione,1TBDMS,isomer #2	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C	3267.8	Standard non polar	33892256
(5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione,1TBDMS,isomer #2	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C	3672.7	Standard polar	33892256
(5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione,1TBDMS,isomer #3	CC(C)CC(=O)C1CCC2C3CCC4N([Si](C)(C)C(C)(C)C)C(=O)C=CC4(C)C3CCC12C	3396.8	Semi standard non polar	33892256
(5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione,1TBDMS,isomer #3	CC(C)CC(=O)C1CCC2C3CCC4N([Si](C)(C)C(C)(C)C)C(=O)C=CC4(C)C3CCC12C	3318.0	Standard non polar	33892256
(5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione,1TBDMS,isomer #3	CC(C)CC(=O)C1CCC2C3CCC4N([Si](C)(C)C(C)(C)C)C(=O)C=CC4(C)C3CCC12C	3508.3	Standard polar	33892256
(5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione,2TBDMS,isomer #1	CC(C)CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4N([Si](C)(C)C(C)(C)C)C(=O)C=CC4(C)C3CCC12C	3589.6	Semi standard non polar	33892256
(5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione,2TBDMS,isomer #1	CC(C)CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4N([Si](C)(C)C(C)(C)C)C(=O)C=CC4(C)C3CCC12C	3553.1	Standard non polar	33892256
(5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione,2TBDMS,isomer #1	CC(C)CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4N([Si](C)(C)C(C)(C)C)C(=O)C=CC4(C)C3CCC12C	3616.8	Standard polar	33892256
(5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione,2TBDMS,isomer #2	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4N([Si](C)(C)C(C)(C)C)C(=O)C=CC4(C)C3CCC12C	3541.0	Semi standard non polar	33892256
(5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione,2TBDMS,isomer #2	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4N([Si](C)(C)C(C)(C)C)C(=O)C=CC4(C)C3CCC12C	3528.6	Standard non polar	33892256
(5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione,2TBDMS,isomer #2	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4N([Si](C)(C)C(C)(C)C)C(=O)C=CC4(C)C3CCC12C	3618.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-05bo-5497000000-27030b2b8694726a5df0	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

53907

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

59758

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 (5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione (HMDB0259689)

MOL for HMDB0259689 ((5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione)

3D MOL for HMDB0259689 ((5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione)

3D SDF for HMDB0259689 ((5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione)

3D-SDF for HMDB0259689 ((5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione)

PDB for HMDB0259689 ((5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione)

3D PDB for HMDB0259689 ((5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione)

SMILES for HMDB0259689 ((5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione)

INCHI for HMDB0259689 ((5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione)

Structure for HMDB0259689 ((5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione)

3D Structure for HMDB0259689 ((5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra