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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:41:14 UTC

Update Date

2021-09-26 22:55:53 UTC

HMDB ID

HMDB0246669

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lactandrate

Description

Lactandrate, also known as lactandric acid, belongs to the class of organic compounds known as quinolidines. These are organic compounds containing a quinolidine or decahydroquinoline moiety, which is a bicyclic skeleton consisting of a piperidine fused to a cyclohexane ring. Based on a literature review a small amount of articles have been published on Lactandrate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Lactandrate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lactandrate 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

  Mrv1652309112101412D          

 38 42  0  0  0  0            999 V2000
    3.4149    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4444    1.1921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    1.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154    0.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9255   -2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2757   -3.9530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0859   -4.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3559   -4.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4656   -5.9798    0.0000 Cl  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
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  9 10  1  0  0  0  0
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  2 11  1  0  0  0  0
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 10 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END

HMDB0255804
     RDKit          3D
17a-Aza-D-homoandrostan-17-one, (3-beta,5-alpha)-
 82 86  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
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  6  7  1  0
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  8  9  1  0
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 25 26  1  0
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 29 30  1  0
 30 31  1  0
 31 32  1  0
  6 33  1  0
 33 34  1  0
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 33  2  1  0
 38  2  1  0
 31  5  1  0
 31  9  1  0
 28 16  1  0
  1 39  1  0
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  5 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
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 11 55  1  0
 15 56  1  0
 15 57  1  0
 17 58  1  0
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 21 60  1  0
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 32 76  1  0
 33 77  1  0
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 34 79  1  0
 35 80  1  0
 35 81  1  0
 38 82  1  0
M  END

  Mrv1652309112101412D          

 38 42  0  0  0  0            999 V2000
    3.4149    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5458   -2.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0057   -3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1955   -3.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9255   -2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2757   -3.9530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0859   -4.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3559   -4.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660   -5.0444    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -4.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0057   -5.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4656   -5.9798    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 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  2  0  0  0  0
 18 20  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246669

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CCC4CC(CCC34C)OC(=O)CC3=CC=C(C=C3)N(CCCl)CCCl)C1CCC(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C31H44Cl2N2O3/c1-30-13-11-24(38-29(37)19-21-3-6-23(7-4-21)35(17-15-32)18-16-33)20-22(30)5-8-25-26(30)12-14-31(2)27(25)9-10-28(36)34-31/h3-4,6-7,22,24-27H,5,8-20H2,1-2H3,(H,34,36)

> <INCHI_KEY>
JMZJBCNHUJOLER-UHFFFAOYSA-N

> <FORMULA>
C31H44Cl2N2O3

> <MOLECULAR_WEIGHT>
563.6

> <EXACT_MASS>
562.2728987

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
64.35648892475838

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,11-dimethyl-5-oxo-6-azatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadecan-14-yl 2-{4-[bis(2-chloroethyl)amino]phenyl}acetate

> <ALOGPS_LOGP>
6.17

> <JCHEM_LOGP>
6.0551656529999995

> <ALOGPS_LOGS>
-6.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.596021570822074

> <JCHEM_PKA_STRONGEST_BASIC>
1.688468249228292

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
153.83749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.07e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,11-dimethyl-5-oxo-6-azatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadecan-14-yl {4-[bis(2-chloroethyl)amino]phenyl}acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255804
     RDKit          3D
17a-Aza-D-homoandrostan-17-one, (3-beta,5-alpha)-
 82 86  0  0  0  0  0  0  0  0999 V2000
   -7.8996   -1.0432   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9351    0.1509   -0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0644   -0.0608   -1.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9904   -1.0794   -1.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2764   -0.9537   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6735    0.2817    0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1237    1.5568    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809    1.3209   -0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1456    0.2472   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638    0.1145   -0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131   -0.7287    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0095    0.1205    0.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -0.1187    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6282   -1.1075   -0.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4018    0.7566    1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7967    0.5118    0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2842   -0.4729   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687   -0.5729   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5516    0.3186    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9719    0.1818   -0.0590 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4700    0.8266   -1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9099   -0.1888   -2.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5159    0.6311   -3.7406 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8236   -0.5621    0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8348    0.2062    1.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0245    1.0865    0.6456 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0607    1.3196    1.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7102    1.4213    1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8310   -1.2796    1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -1.8635    0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7916   -1.1092   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4909   -1.9356   -1.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1716    0.2905    0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6146    1.4934    1.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1446    1.4631    1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6184    1.7693    0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6721    2.3822    0.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7822    1.3121   -0.7580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9227   -0.7087   -0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9370   -1.5637   -1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5160   -1.7738    0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7460   -0.4779   -2.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7009    0.8970   -2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3086   -1.0129   -2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4709   -2.0981   -1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6163   -1.8242    0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531    0.1335    1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6195    2.1511    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8831    2.2575   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3259    1.1368   -1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3416    2.2424   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377    0.5381    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3344    1.1332   -0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6687   -0.3719   -1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594   -1.5523   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881    0.8481    2.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885    1.8215    0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025   -1.2232   -0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0619   -1.3613   -0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6669    1.4695   -1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3180    1.4699   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6569   -0.8653   -1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9911   -0.7602   -2.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4171   -1.3485    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2227   -1.1786    1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3603    0.9235    2.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4171   -0.4858    2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7647    2.0316    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475    2.2161    1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415   -2.1252    1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464   -0.5510    2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1013   -2.9390    0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8513   -1.7537    1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3397   -2.6777   -1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882   -2.5996   -1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137   -1.3776   -2.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4149   -0.6058    1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3750    2.4487    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2424    1.4676    2.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4963    0.4356    1.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5223    2.1813    2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7893    1.7893   -1.6836 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 19 27  1  0
 27 28  2  0
 11 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  6 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 33  2  1  0
 38  2  1  0
 31  5  1  0
 31  9  1  0
 28 16  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 15 56  1  0
 15 57  1  0
 17 58  1  0
 18 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 27 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  0
 34 78  1  0
 34 79  1  0
 35 80  1  0
 35 81  1  0
 38 82  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       6.375   2.516   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.879   1.061   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.887   2.225   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.399   1.934   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.903   0.479   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.895  -0.685   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.383  -0.394   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.375  -1.558   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.862  -1.267   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.358   0.188   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.366   1.352   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.862   2.807   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.350   3.098   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.342   1.934   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.846   0.479   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.838  -0.685   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.326  -0.394   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.179   1.061   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.691   1.352   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       0.830   2.225   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       1.838   3.389   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.415   0.188   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.919  -1.267   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.911  -2.431   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      13.432  -1.558   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.936  -3.013   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.448  -3.304   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.952  -4.760   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.944  -5.924   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.432  -5.633   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.928  -4.178   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      15.448  -7.379   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      16.960  -7.670   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.464  -9.125   0.000  0.00  0.00           C+0
HETATM   35 Cl   UNK     0      18.977  -9.416   0.000  0.00  0.00          Cl+0
HETATM   36  C   UNK     0      14.440  -8.543   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.944  -9.998   0.000  0.00  0.00           C+0
HETATM   38 Cl   UNK     0      13.936 -11.162   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    7   11                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   22                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10    2   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   20   21                                             
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   14                                                       
CONECT   21   14                                                            
CONECT   22    5   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   29   33   36                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   32   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

COMPND    HMDB0255804
HETATM    1  C1  UNL     1      -7.900  -1.043  -0.416  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.935   0.151  -0.462  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.064  -0.061  -1.676  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.990  -1.079  -1.455  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.276  -0.954  -0.135  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.674   0.282   0.632  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.124   1.557   0.099  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.981   1.321  -0.902  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.146   0.247  -0.290  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.764   0.115  -0.815  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.013  -0.729   0.193  1.00  0.00           C  
HETATM   12  O1  UNL     1       1.009   0.120   0.727  1.00  0.00           O  
HETATM   13  C12 UNL     1       2.380  -0.119   0.492  1.00  0.00           C  
HETATM   14  O2  UNL     1       2.628  -1.108  -0.202  1.00  0.00           O  
HETATM   15  C13 UNL     1       3.402   0.757   1.039  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.797   0.512   0.710  1.00  0.00           C  
HETATM   17  C15 UNL     1       5.284  -0.473  -0.075  1.00  0.00           C  
HETATM   18  C16 UNL     1       6.669  -0.573  -0.319  1.00  0.00           C  
HETATM   19  C17 UNL     1       7.552   0.319   0.228  1.00  0.00           C  
HETATM   20  N1  UNL     1       8.972   0.182  -0.059  1.00  0.00           N  
HETATM   21  C18 UNL     1       9.470   0.827  -1.249  1.00  0.00           C  
HETATM   22  C19 UNL     1       9.910  -0.189  -2.290  1.00  0.00           C  
HETATM   23 CL1  UNL     1      10.516   0.631  -3.741  1.00  0.00          CL  
HETATM   24  C20 UNL     1       9.824  -0.562   0.796  1.00  0.00           C  
HETATM   25  C21 UNL     1      10.835   0.206   1.589  1.00  0.00           C  
HETATM   26 CL2  UNL     1      12.024   1.086   0.646  1.00  0.00          CL  
HETATM   27  C22 UNL     1       7.061   1.320   1.026  1.00  0.00           C  
HETATM   28  C23 UNL     1       5.710   1.421   1.268  1.00  0.00           C  
HETATM   29  C24 UNL     1      -0.831  -1.280   1.285  1.00  0.00           C  
HETATM   30  C25 UNL     1      -2.143  -1.864   0.877  1.00  0.00           C  
HETATM   31  C26 UNL     1      -2.792  -1.109  -0.292  1.00  0.00           C  
HETATM   32  C27 UNL     1      -2.491  -1.936  -1.513  1.00  0.00           C  
HETATM   33  C28 UNL     1      -6.172   0.290   0.805  1.00  0.00           C  
HETATM   34  C29 UNL     1      -6.615   1.493   1.610  1.00  0.00           C  
HETATM   35  C30 UNL     1      -8.145   1.463   1.687  1.00  0.00           C  
HETATM   36  C31 UNL     1      -8.618   1.769   0.302  1.00  0.00           C  
HETATM   37  O3  UNL     1      -9.672   2.382   0.066  1.00  0.00           O  
HETATM   38  N2  UNL     1      -7.782   1.312  -0.758  1.00  0.00           N  
HETATM   39  H1  UNL     1      -8.923  -0.709  -0.155  1.00  0.00           H  
HETATM   40  H2  UNL     1      -7.937  -1.564  -1.399  1.00  0.00           H  
HETATM   41  H3  UNL     1      -7.516  -1.774   0.325  1.00  0.00           H  
HETATM   42  H4  UNL     1      -6.746  -0.478  -2.476  1.00  0.00           H  
HETATM   43  H5  UNL     1      -5.701   0.897  -2.107  1.00  0.00           H  
HETATM   44  H6  UNL     1      -4.309  -1.013  -2.333  1.00  0.00           H  
HETATM   45  H7  UNL     1      -5.471  -2.098  -1.566  1.00  0.00           H  
HETATM   46  H8  UNL     1      -4.616  -1.824   0.498  1.00  0.00           H  
HETATM   47  H9  UNL     1      -4.253   0.133   1.672  1.00  0.00           H  
HETATM   48  H10 UNL     1      -3.619   2.151   0.920  1.00  0.00           H  
HETATM   49  H11 UNL     1      -4.883   2.258  -0.309  1.00  0.00           H  
HETATM   50  H12 UNL     1      -3.326   1.137  -1.915  1.00  0.00           H  
HETATM   51  H13 UNL     1      -2.342   2.242  -0.940  1.00  0.00           H  
HETATM   52  H14 UNL     1      -2.038   0.538   0.800  1.00  0.00           H  
HETATM   53  H15 UNL     1      -0.334   1.133  -0.921  1.00  0.00           H  
HETATM   54  H16 UNL     1      -0.669  -0.372  -1.794  1.00  0.00           H  
HETATM   55  H17 UNL     1       0.559  -1.552  -0.347  1.00  0.00           H  
HETATM   56  H18 UNL     1       3.288   0.848   2.168  1.00  0.00           H  
HETATM   57  H19 UNL     1       3.189   1.821   0.669  1.00  0.00           H  
HETATM   58  H20 UNL     1       4.703  -1.223  -0.557  1.00  0.00           H  
HETATM   59  H21 UNL     1       7.062  -1.361  -0.949  1.00  0.00           H  
HETATM   60  H22 UNL     1       8.667   1.470  -1.700  1.00  0.00           H  
HETATM   61  H23 UNL     1      10.318   1.470  -1.012  1.00  0.00           H  
HETATM   62  H24 UNL     1      10.657  -0.865  -1.837  1.00  0.00           H  
HETATM   63  H25 UNL     1       8.991  -0.760  -2.607  1.00  0.00           H  
HETATM   64  H26 UNL     1      10.417  -1.349   0.234  1.00  0.00           H  
HETATM   65  H27 UNL     1       9.223  -1.179   1.529  1.00  0.00           H  
HETATM   66  H28 UNL     1      10.360   0.923   2.302  1.00  0.00           H  
HETATM   67  H29 UNL     1      11.417  -0.486   2.265  1.00  0.00           H  
HETATM   68  H30 UNL     1       7.765   2.032   1.464  1.00  0.00           H  
HETATM   69  H31 UNL     1       5.347   2.216   1.898  1.00  0.00           H  
HETATM   70  H32 UNL     1      -0.242  -2.125   1.749  1.00  0.00           H  
HETATM   71  H33 UNL     1      -0.946  -0.551   2.142  1.00  0.00           H  
HETATM   72  H34 UNL     1      -2.101  -2.939   0.656  1.00  0.00           H  
HETATM   73  H35 UNL     1      -2.851  -1.754   1.746  1.00  0.00           H  
HETATM   74  H36 UNL     1      -3.340  -2.678  -1.599  1.00  0.00           H  
HETATM   75  H37 UNL     1      -1.588  -2.600  -1.363  1.00  0.00           H  
HETATM   76  H38 UNL     1      -2.314  -1.378  -2.429  1.00  0.00           H  
HETATM   77  H39 UNL     1      -6.415  -0.606   1.448  1.00  0.00           H  
HETATM   78  H40 UNL     1      -6.375   2.449   1.077  1.00  0.00           H  
HETATM   79  H41 UNL     1      -6.242   1.468   2.636  1.00  0.00           H  
HETATM   80  H42 UNL     1      -8.496   0.436   1.944  1.00  0.00           H  
HETATM   81  H43 UNL     1      -8.522   2.181   2.429  1.00  0.00           H  
HETATM   82  H44 UNL     1      -7.789   1.789  -1.684  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   33   38
CONECT    3    4   42   43
CONECT    4    5   44   45
CONECT    5    6   31   46
CONECT    6    7   33   47
CONECT    7    8   48   49
CONECT    8    9   50   51
CONECT    9   10   31   52
CONECT   10   11   53   54
CONECT   11   12   29   55
CONECT   12   13
CONECT   13   14   14   15
CONECT   15   16   56   57
CONECT   16   17   17   28
CONECT   17   18   58
CONECT   18   19   19   59
CONECT   19   20   27
CONECT   20   21   24
CONECT   21   22   60   61
CONECT   22   23   62   63
CONECT   24   25   64   65
CONECT   25   26   66   67
CONECT   27   28   28   68
CONECT   28   69
CONECT   29   30   70   71
CONECT   30   31   72   73
CONECT   31   32
CONECT   32   74   75   76
CONECT   33   34   77
CONECT   34   35   78   79
CONECT   35   36   80   81
CONECT   36   37   37   38
CONECT   38   82
END

HMDB0255804
     RDKit          3D
17a-Aza-D-homoandrostan-17-one, (3-beta,5-alpha)-
 82 86  0  0  0  0  0  0  0  0999 V2000
   -7.8996   -1.0432   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9351    0.1509   -0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0644   -0.0608   -1.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9904   -1.0794   -1.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2764   -0.9537   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6735    0.2817    0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1237    1.5568    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809    1.3209   -0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1456    0.2472   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638    0.1145   -0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131   -0.7287    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0095    0.1205    0.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -0.1187    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6282   -1.1075   -0.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4018    0.7566    1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7967    0.5118    0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2842   -0.4729   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687   -0.5729   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5516    0.3186    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9719    0.1818   -0.0590 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4700    0.8266   -1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9099   -0.1888   -2.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5159    0.6311   -3.7406 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8236   -0.5621    0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8348    0.2062    1.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0245    1.0865    0.6456 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0607    1.3196    1.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7102    1.4213    1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8310   -1.2796    1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -1.8635    0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7916   -1.1092   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4909   -1.9356   -1.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1716    0.2905    0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6146    1.4934    1.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1446    1.4631    1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6184    1.7693    0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6721    2.3822    0.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7822    1.3121   -0.7580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9227   -0.7087   -0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9370   -1.5637   -1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5160   -1.7738    0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7460   -0.4779   -2.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7009    0.8970   -2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3086   -1.0129   -2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4709   -2.0981   -1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6163   -1.8242    0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531    0.1335    1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6195    2.1511    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8831    2.2575   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3259    1.1368   -1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3416    2.2424   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377    0.5381    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3344    1.1332   -0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6687   -0.3719   -1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594   -1.5523   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881    0.8481    2.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885    1.8215    0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025   -1.2232   -0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0619   -1.3613   -0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6669    1.4695   -1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3180    1.4699   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6569   -0.8653   -1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9911   -0.7602   -2.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4171   -1.3485    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2227   -1.1786    1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3603    0.9235    2.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4171   -0.4858    2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7647    2.0316    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475    2.2161    1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415   -2.1252    1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464   -0.5510    2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1013   -2.9390    0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8513   -1.7537    1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3397   -2.6777   -1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882   -2.5996   -1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137   -1.3776   -2.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4149   -0.6058    1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3750    2.4487    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2424    1.4676    2.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4963    0.4356    1.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5223    2.1813    2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7893    1.7893   -1.6836 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 19 27  1  0
 27 28  2  0
 11 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  6 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 33  2  1  0
 38  2  1  0
 31  5  1  0
 31  9  1  0
 28 16  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 15 56  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Lactandric acid	Generator
5-Hydroxy-7,11-dimethyl-6-azatetracyclo[8.8.0.0,.0,]octadec-5-en-14-yl 2-{4-[bis(2-chloroethyl)amino]phenyl}acetic acid	HMDB
3-Hydroxy-13-amino-13,17-seco-5alpha--androstan-17-oic-13,17-lactam p-N,N-bis(2-chloroethyl)aminophenylacetate	HMDB
NSC 290205, (3alpha,5alpha)-Isomer	HMDB
3-Hydroxy-13-amino-13,17-secoandrostan-17-oic-13,17-lactam-4-bis(2-chloroethyl)aminophenylacetate	HMDB
4 (N,N-Bis(2-chloroethyl)amino)phenylacetate 3-hydroxy-17-aza-D-homoandrostan-17-one	HMDB

Chemical Formula

C₃₁H₄₄Cl₂N₂O₃

Average Molecular Weight

563.6

Monoisotopic Molecular Weight

562.2728987

IUPAC Name

7,11-dimethyl-5-oxo-6-azatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadecan-14-yl 2-{4-[bis(2-chloroethyl)amino]phenyl}acetate

Traditional Name

7,11-dimethyl-5-oxo-6-azatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadecan-14-yl {4-[bis(2-chloroethyl)amino]phenyl}acetate

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4CC(CCC34C)OC(=O)CC3=CC=C(C=C3)N(CCCl)CCCl)C1CCC(=O)N2

InChI Identifier

InChI=1S/C31H44Cl2N2O3/c1-30-13-11-24(38-29(37)19-21-3-6-23(7-4-21)35(17-15-32)18-16-33)20-22(30)5-8-25-26(30)12-14-31(2)27(25)9-10-28(36)34-31/h3-4,6-7,22,24-27H,5,8-20H2,1-2H3,(H,34,36)

InChI Key

JMZJBCNHUJOLER-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinolidines. These are organic compounds containing a quinolidine or decahydroquinoline moiety, which is a bicyclic skeleton consisting of a piperidine fused to a cyclohexane ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolidines

Sub Class

Not Available

Direct Parent

Quinolidines

Alternative Parents

Substituents

Quinolidine
Aniline or substituted anilines
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Nitrogen mustard
Delta-lactam
Piperidinone
Monocyclic benzene moiety
Benzenoid
Piperidine
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Lactam
Tertiary amine
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Monocarboxylic acid or derivatives
Organooxygen compound
Amine
Alkyl halide
Hydrocarbon derivative
Organic oxide
Alkyl chloride
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	6.17	ALOGPS
logP	6.06	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	14.6	ChemAxon
pKa (Strongest Basic)	1.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	58.64 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	153.84 m³·mol⁻¹	ChemAxon
Polarizability	64.36 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	256.804	30932474
DeepCCS	[M+Na]+	232.033	30932474
AllCCS	[M+H]+	231.0	32859911
AllCCS	[M+H-H2O]+	230.0	32859911
AllCCS	[M+NH4]+	231.9	32859911
AllCCS	[M+Na]+	232.1	32859911
AllCCS	[M-H]-	215.3	32859911
AllCCS	[M+Na-2H]-	217.8	32859911
AllCCS	[M+HCOO]-	220.8	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lactandrate,1TMS,isomer #1	CC12CCC(OC(=O)CC3=CC=C(N(CCCl)CCCl)C=C3)CC1CCC1C2CCC2(C)C1CCC(=O)N2[Si](C)(C)C	4609.1	Semi standard non polar	33892256
Lactandrate,1TMS,isomer #1	CC12CCC(OC(=O)CC3=CC=C(N(CCCl)CCCl)C=C3)CC1CCC1C2CCC2(C)C1CCC(=O)N2[Si](C)(C)C	4348.3	Standard non polar	33892256
Lactandrate,1TMS,isomer #1	CC12CCC(OC(=O)CC3=CC=C(N(CCCl)CCCl)C=C3)CC1CCC1C2CCC2(C)C1CCC(=O)N2[Si](C)(C)C	5256.2	Standard polar	33892256
Lactandrate,1TBDMS,isomer #1	CC12CCC(OC(=O)CC3=CC=C(N(CCCl)CCCl)C=C3)CC1CCC1C2CCC2(C)C1CCC(=O)N2[Si](C)(C)C(C)(C)C	4818.2	Semi standard non polar	33892256
Lactandrate,1TBDMS,isomer #1	CC12CCC(OC(=O)CC3=CC=C(N(CCCl)CCCl)C=C3)CC1CCC1C2CCC2(C)C1CCC(=O)N2[Si](C)(C)C(C)(C)C	4560.2	Standard non polar	33892256
Lactandrate,1TBDMS,isomer #1	CC12CCC(OC(=O)CC3=CC=C(N(CCCl)CCCl)C=C3)CC1CCC1C2CCC2(C)C1CCC(=O)N2[Si](C)(C)C(C)(C)C	5295.0	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactandrate 10V, Positive-QTOF	splash10-000i-0090010000-4c64c4b5a1b8e96619bb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactandrate 20V, Positive-QTOF	splash10-03dr-0292140000-9e8e716eac42c7582537	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactandrate 40V, Positive-QTOF	splash10-03di-2691000000-dd9a80b51b14f4b5c02b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactandrate 10V, Negative-QTOF	splash10-03e9-5000090000-f61a33fa924dd67d0ea0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactandrate 20V, Negative-QTOF	splash10-001i-9000140000-ab5a7bcaa8575cfc29f7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactandrate 40V, Negative-QTOF	splash10-001i-9000010000-42e15f6ee86276cdb3b5	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

381342

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

431186

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 Lactandrate (HMDB0246669)

MOL for HMDB0246669 (Lactandrate)

3D MOL for HMDB0246669 (Lactandrate)

3D SDF for HMDB0246669 (Lactandrate)

3D-SDF for HMDB0246669 (Lactandrate)

PDB for HMDB0246669 (Lactandrate)

3D PDB for HMDB0246669 (Lactandrate)

SMILES for HMDB0246669 (Lactandrate)

INCHI for HMDB0246669 (Lactandrate)

Structure for HMDB0246669 (Lactandrate)

3D Structure for HMDB0246669 (Lactandrate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra