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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:09:59 UTC

Update Date

2021-09-26 23:01:30 UTC

HMDB ID

HMDB0250184

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cholesteryl chloride

Description

Cholesteryl chloride belongs to the class of organic compounds known as cholestane steroids. These are steroids with a structure containing the 27-carbon cholestane skeleton. Based on a literature review a significant number of articles have been published on Cholesteryl chloride. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cholesteryl chloride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cholesteryl chloride 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

  Mrv1652309112109102D          

 28 31  0  0  0  0            999 V2000
   -6.9960   -2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2815   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2815   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5670   -2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381   -2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091   -2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229   -3.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159   -3.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4034   -3.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9555   -2.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7005   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8935   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415   -2.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965   -3.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444   -3.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7626   -3.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175   -2.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4655   -2.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7204   -1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0794   -1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245   -2.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8864   -1.5489    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866   -1.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5686   -2.0260    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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 21 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END

HMDB0250184
     RDKit          3D
Cholesteryl chloride
 73 76  0  0  0  0  0  0  0  0999 V2000
    7.5030   -0.1125   -0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8742   -1.4943   -0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7527   -2.5516   -0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621   -1.4161   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6555   -0.3884   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3773   -0.3266    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3743    0.6772   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0326    2.0083   -0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1352    0.4989    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715    0.7646    1.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1879    0.5259    2.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943    1.3407    1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226    1.0171    1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441    0.2579    2.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2274    0.3833    2.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9263    0.0982    1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4335    0.2064    1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0820   -0.7579    0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7417   -0.1605   -0.0192 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.3602   -0.9147   -0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1424   -0.0662   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1805   -0.3333    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0383   -1.8548    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8864    0.3449   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198   -0.5627   -0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7534    0.3565   -1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992    1.1885   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141    2.5498   -0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5950   -0.1412   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1901    0.4271    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0756    0.4652   -1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6413   -1.7361   -1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5416   -2.6858    0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8078   -2.2518   -0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5286   -3.5065   -0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7539   -1.1208    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1165   -2.4117   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4435   -0.8255   -1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1717    0.5562   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5884    0.0688    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072   -1.3125    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1795    0.3621   -1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0529    1.9911   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    2.3705   -1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842    2.7760    0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977   -0.6179    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5905    1.7704    1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751   -0.0423    2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587    0.9195    3.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353   -0.5559    2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    2.4078    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285    1.9768    1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4205   -0.7759    2.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818    0.8487    3.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7781    0.6930    3.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6815    1.2425    0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7671    0.1098    2.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1540   -1.7428    0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0954   -1.9893   -1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0283   -0.6686   -1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4320    0.9961   -1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6394   -0.3408   -2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8304   -2.3010    0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0818   -2.2312   -0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788   -2.1893    0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    1.1342   -0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2712   -1.0792   -1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642   -1.2469   -0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074   -0.2785   -1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310    0.9615   -2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8717    2.7658   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8521    2.5633   -1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884    3.3665   -0.1074 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  1  0
  6  7  1  0
  7  8  1  0
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 13 14  1  0
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 16 17  1  0
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 21 22  1  0
 22 23  1  0
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 26 27  1  0
 27 28  1  0
 27  9  1  0
 27 12  1  0
 24 13  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
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 12 51  1  0
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 21 61  1  0
 21 62  1  0
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 23 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
M  END

  Mrv1652309112109102D          

 28 31  0  0  0  0            999 V2000
   -6.9960   -2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2815   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2815   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5670   -2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381   -2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091   -2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229   -3.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159   -3.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4034   -3.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9555   -2.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7005   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8935   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415   -2.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965   -3.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444   -3.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7626   -3.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175   -2.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4655   -2.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7204   -1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0794   -1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245   -2.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8864   -1.5489    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866   -1.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5686   -2.0260    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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 13  1  0  0  0  0
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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 21 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250184

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)C1CCC2C3CC=C4CC(Cl)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H45Cl/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3

> <INCHI_KEY>
OTVRYZXVVMZHHW-UHFFFAOYSA-N

> <FORMULA>
C27H45Cl

> <MOLECULAR_WEIGHT>
405.11

> <EXACT_MASS>
404.3209791

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
51.57523165356781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene

> <ALOGPS_LOGP>
8.15

> <JCHEM_LOGP>
8.467480886666666

> <ALOGPS_LOGS>
-7.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
123.66749999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.39e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0250184
     RDKit          3D
Cholesteryl chloride
 73 76  0  0  0  0  0  0  0  0999 V2000
    7.5030   -0.1125   -0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8742   -1.4943   -0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7527   -2.5516   -0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621   -1.4161   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6555   -0.3884   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3773   -0.3266    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3743    0.6772   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0326    2.0083   -0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1352    0.4989    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715    0.7646    1.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1879    0.5259    2.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943    1.3407    1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226    1.0171    1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441    0.2579    2.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2274    0.3833    2.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9263    0.0982    1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4335    0.2064    1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0820   -0.7579    0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7417   -0.1605   -0.0192 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.3602   -0.9147   -0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1424   -0.0662   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1805   -0.3333    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0383   -1.8548    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8864    0.3449   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198   -0.5627   -0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7534    0.3565   -1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992    1.1885   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141    2.5498   -0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5950   -0.1412   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1901    0.4271    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0756    0.4652   -1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6413   -1.7361   -1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5416   -2.6858    0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8078   -2.2518   -0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5286   -3.5065   -0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7539   -1.1208    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1165   -2.4117   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4435   -0.8255   -1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1717    0.5562   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5884    0.0688    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072   -1.3125    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1795    0.3621   -1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0529    1.9911   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    2.3705   -1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842    2.7760    0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977   -0.6179    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5905    1.7704    1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751   -0.0423    2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587    0.9195    3.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353   -0.5559    2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    2.4078    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285    1.9768    1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4205   -0.7759    2.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818    0.8487    3.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7781    0.6930    3.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6815    1.2425    0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7671    0.1098    2.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1540   -1.7428    0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0954   -1.9893   -1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0283   -0.6686   -1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4320    0.9961   -1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6394   -0.3408   -2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8304   -2.3010    0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0818   -2.2312   -0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788   -2.1893    0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    1.1342   -0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2712   -1.0792   -1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642   -1.2469   -0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074   -0.2785   -1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310    0.9615   -2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8717    2.7658   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8521    2.5633   -1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884    3.3665   -0.1074 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  1  0
  6  7  1  0
  7  8  1  0
  7  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  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27  9  1  0
 27 12  1  0
 24 13  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 28 71  1  0
 28 72  1  0
 28 73  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     -13.059  -5.439   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.725  -4.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.725  -3.129   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.392  -5.439   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.058  -4.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.724  -5.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.391  -4.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.391  -3.129   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.057  -5.439   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.896  -6.970   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.390  -7.291   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.620  -5.957   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.650  -4.812   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.174  -3.348   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.668  -3.028   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.637  -4.172   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.113  -5.637   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.083  -6.781   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.423  -6.461   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.899  -4.996   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.869  -3.852   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.345  -2.387   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.851  -2.067   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.882  -3.212   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.406  -4.676   0.000  0.00  0.00           C+0
HETATM   26 Cl   UNK     0       5.388  -2.891   0.000  0.00  0.00          Cl+0
HETATM   27  C   UNK     0      -0.162  -2.707   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.795  -3.782   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                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12    9   14   28                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   16   22   27                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24                                                            
CONECT   27   21                                                            
CONECT   28   13                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0250184
HETATM    1  C1  UNL     1       7.503  -0.113  -0.796  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.874  -1.494  -0.840  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.753  -2.552  -0.250  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.562  -1.416  -0.080  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.656  -0.388  -0.751  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.377  -0.327   0.007  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.374   0.677  -0.574  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.033   2.008  -0.513  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.135   0.499   0.214  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.271   0.765   1.677  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.188   0.526   2.103  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.894   1.341   1.031  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.323   1.017   1.029  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.744   0.258   2.299  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.227   0.383   2.359  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.926   0.098   1.270  1.00  0.00           C  
HETATM   17  C17 UNL     1      -6.434   0.206   1.266  1.00  0.00           C  
HETATM   18  C18 UNL     1      -7.082  -0.758   0.332  1.00  0.00           C  
HETATM   19 CL1  UNL     1      -8.742  -0.161  -0.019  1.00  0.00          CL  
HETATM   20  C19 UNL     1      -6.360  -0.915  -0.963  1.00  0.00           C  
HETATM   21  C20 UNL     1      -5.142  -0.066  -1.112  1.00  0.00           C  
HETATM   22  C21 UNL     1      -4.181  -0.333   0.061  1.00  0.00           C  
HETATM   23  C22 UNL     1      -4.038  -1.855   0.116  1.00  0.00           C  
HETATM   24  C23 UNL     1      -2.886   0.345  -0.172  1.00  0.00           C  
HETATM   25  C24 UNL     1      -1.820  -0.563  -0.744  1.00  0.00           C  
HETATM   26  C25 UNL     1      -0.753   0.356  -1.287  1.00  0.00           C  
HETATM   27  C26 UNL     1      -0.099   1.189  -0.220  1.00  0.00           C  
HETATM   28  C27 UNL     1       0.114   2.550  -0.854  1.00  0.00           C  
HETATM   29  H1  UNL     1       8.595  -0.141  -0.910  1.00  0.00           H  
HETATM   30  H2  UNL     1       7.190   0.427   0.142  1.00  0.00           H  
HETATM   31  H3  UNL     1       7.076   0.465  -1.636  1.00  0.00           H  
HETATM   32  H4  UNL     1       6.641  -1.736  -1.883  1.00  0.00           H  
HETATM   33  H5  UNL     1       7.542  -2.686   0.845  1.00  0.00           H  
HETATM   34  H6  UNL     1       8.808  -2.252  -0.389  1.00  0.00           H  
HETATM   35  H7  UNL     1       7.529  -3.507  -0.784  1.00  0.00           H  
HETATM   36  H8  UNL     1       5.754  -1.121   0.973  1.00  0.00           H  
HETATM   37  H9  UNL     1       5.117  -2.412  -0.063  1.00  0.00           H  
HETATM   38  H10 UNL     1       4.443  -0.825  -1.772  1.00  0.00           H  
HETATM   39  H11 UNL     1       5.172   0.556  -0.874  1.00  0.00           H  
HETATM   40  H12 UNL     1       3.588   0.069   1.045  1.00  0.00           H  
HETATM   41  H13 UNL     1       2.907  -1.313   0.172  1.00  0.00           H  
HETATM   42  H14 UNL     1       2.180   0.362  -1.617  1.00  0.00           H  
HETATM   43  H15 UNL     1       4.053   1.991  -0.022  1.00  0.00           H  
HETATM   44  H16 UNL     1       3.236   2.370  -1.542  1.00  0.00           H  
HETATM   45  H17 UNL     1       2.484   2.776   0.071  1.00  0.00           H  
HETATM   46  H18 UNL     1       0.898  -0.618   0.148  1.00  0.00           H  
HETATM   47  H19 UNL     1       1.590   1.770   1.944  1.00  0.00           H  
HETATM   48  H20 UNL     1       1.875  -0.042   2.137  1.00  0.00           H  
HETATM   49  H21 UNL     1      -0.359   0.920   3.124  1.00  0.00           H  
HETATM   50  H22 UNL     1      -0.335  -0.556   2.012  1.00  0.00           H  
HETATM   51  H23 UNL     1      -0.749   2.408   1.386  1.00  0.00           H  
HETATM   52  H24 UNL     1      -2.929   1.977   1.123  1.00  0.00           H  
HETATM   53  H25 UNL     1      -2.421  -0.776   2.316  1.00  0.00           H  
HETATM   54  H26 UNL     1      -2.382   0.849   3.184  1.00  0.00           H  
HETATM   55  H27 UNL     1      -4.778   0.693   3.235  1.00  0.00           H  
HETATM   56  H28 UNL     1      -6.682   1.242   0.930  1.00  0.00           H  
HETATM   57  H29 UNL     1      -6.767   0.110   2.299  1.00  0.00           H  
HETATM   58  H30 UNL     1      -7.154  -1.743   0.881  1.00  0.00           H  
HETATM   59  H31 UNL     1      -6.095  -1.989  -1.128  1.00  0.00           H  
HETATM   60  H32 UNL     1      -7.028  -0.669  -1.839  1.00  0.00           H  
HETATM   61  H33 UNL     1      -5.432   0.996  -1.055  1.00  0.00           H  
HETATM   62  H34 UNL     1      -4.639  -0.341  -2.052  1.00  0.00           H  
HETATM   63  H35 UNL     1      -4.830  -2.301   0.742  1.00  0.00           H  
HETATM   64  H36 UNL     1      -4.082  -2.231  -0.947  1.00  0.00           H  
HETATM   65  H37 UNL     1      -3.079  -2.189   0.508  1.00  0.00           H  
HETATM   66  H38 UNL     1      -3.059   1.134  -0.959  1.00  0.00           H  
HETATM   67  H39 UNL     1      -2.271  -1.079  -1.617  1.00  0.00           H  
HETATM   68  H40 UNL     1      -1.364  -1.247  -0.034  1.00  0.00           H  
HETATM   69  H41 UNL     1       0.007  -0.279  -1.791  1.00  0.00           H  
HETATM   70  H42 UNL     1      -1.231   0.962  -2.086  1.00  0.00           H  
HETATM   71  H43 UNL     1      -0.872   2.766  -1.374  1.00  0.00           H  
HETATM   72  H44 UNL     1       0.852   2.563  -1.653  1.00  0.00           H  
HETATM   73  H45 UNL     1       0.188   3.367  -0.107  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4   32
CONECT    3   33   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8    9   42
CONECT    8   43   44   45
CONECT    9   10   27   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   27   51
CONECT   13   14   24   52
CONECT   14   15   53   54
CONECT   15   16   16   55
CONECT   16   17   22
CONECT   17   18   56   57
CONECT   18   19   20   58
CONECT   20   21   59   60
CONECT   21   22   61   62
CONECT   22   23   24
CONECT   23   63   64   65
CONECT   24   25   66
CONECT   25   26   67   68
CONECT   26   27   69   70
CONECT   27   28
CONECT   28   71   72   73
END

HMDB0250184
     RDKit          3D
Cholesteryl chloride
 73 76  0  0  0  0  0  0  0  0999 V2000
    7.5030   -0.1125   -0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8742   -1.4943   -0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7527   -2.5516   -0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621   -1.4161   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6555   -0.3884   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3773   -0.3266    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3743    0.6772   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0326    2.0083   -0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1352    0.4989    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715    0.7646    1.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1879    0.5259    2.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943    1.3407    1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226    1.0171    1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441    0.2579    2.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2274    0.3833    2.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9263    0.0982    1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4335    0.2064    1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0820   -0.7579    0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7417   -0.1605   -0.0192 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.3602   -0.9147   -0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1424   -0.0662   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1805   -0.3333    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0383   -1.8548    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8864    0.3449   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198   -0.5627   -0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7534    0.3565   -1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992    1.1885   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141    2.5498   -0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5950   -0.1412   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1901    0.4271    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0756    0.4652   -1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6413   -1.7361   -1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5416   -2.6858    0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8078   -2.2518   -0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5286   -3.5065   -0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7539   -1.1208    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1165   -2.4117   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4435   -0.8255   -1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1717    0.5562   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5884    0.0688    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072   -1.3125    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1795    0.3621   -1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0529    1.9911   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    2.3705   -1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842    2.7760    0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977   -0.6179    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5905    1.7704    1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751   -0.0423    2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587    0.9195    3.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353   -0.5559    2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    2.4078    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285    1.9768    1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4205   -0.7759    2.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818    0.8487    3.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7781    0.6930    3.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6815    1.2425    0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7671    0.1098    2.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1540   -1.7428    0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0954   -1.9893   -1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0283   -0.6686   -1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4320    0.9961   -1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6394   -0.3408   -2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8304   -2.3010    0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0818   -2.2312   -0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788   -2.1893    0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    1.1342   -0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2712   -1.0792   -1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642   -1.2469   -0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074   -0.2785   -1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310    0.9615   -2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8717    2.7658   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8521    2.5633   -1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884    3.3665   -0.1074 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  1  0
  6  7  1  0
  7  8  1  0
  7  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  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27  9  1  0
 27 12  1  0
 24 13  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3beta-Chlorocholest-5-ene	HMDB
Cholesteryl beta-chloride	HMDB

Chemical Formula

C₂₇H₄₅Cl

Average Molecular Weight

405.11

Monoisotopic Molecular Weight

404.3209791

IUPAC Name

5-chloro-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene

Traditional Name

5-chloro-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)C1CCC2C3CC=C4CC(Cl)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C27H45Cl/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3

InChI Key

OTVRYZXVVMZHHW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholestane steroids. These are steroids with a structure containing the 27-carbon cholestane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholestane steroids

Alternative Parents

Substituents

Cholestane-skeleton
Halo-steroid
3-halo-steroid
Delta-5-steroid
Hydrocarbon derivative
Organochloride
Organohalogen compound
Alkyl halide
Alkyl chloride
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 (HMDB: HMDB0250184)

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	8.15	ALOGPS
logP	8.47	ChemAxon
logS	-7.7	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	123.67 m³·mol⁻¹	ChemAxon
Polarizability	51.58 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	234.812	30932474
DeepCCS	[M+Na]+	210.164	30932474
AllCCS	[M+H]+	206.9	32859911
AllCCS	[M+H-H2O]+	204.8	32859911
AllCCS	[M+NH4]+	208.8	32859911
AllCCS	[M+Na]+	209.3	32859911
AllCCS	[M-H]-	206.8	32859911
AllCCS	[M+Na-2H]-	208.6	32859911
AllCCS	[M+HCOO]-	210.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cholesteryl chloride	CC(C)CCCC(C)C1CCC2C3CC=C4CC(Cl)CCC4(C)C3CCC12C	3212.4	Standard polar	33892256
Cholesteryl chloride	CC(C)CCCC(C)C1CCC2C3CC=C4CC(Cl)CCC4(C)C3CCC12C	3082.9	Standard non polar	33892256
Cholesteryl chloride	CC(C)CCCC(C)C1CCC2C3CC=C4CC(Cl)CCC4(C)C3CCC12C	3105.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cholesteryl chloride GC-MS (Non-derivatized) - 70eV, Positive	splash10-00p3-2109000000-f9c86657f5832e5ea39e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholesteryl chloride GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesteryl chloride 10V, Positive-QTOF	splash10-0a4i-0001900000-4141776993c09b766268	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesteryl chloride 20V, Positive-QTOF	splash10-052f-9133200000-3142d174a50f8c49d86f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesteryl chloride 40V, Positive-QTOF	splash10-0a4l-9720000000-8a7baa89d77068234b1f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesteryl chloride 10V, Negative-QTOF	splash10-0udi-0000900000-266b6a97d9c836949ea3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesteryl chloride 20V, Negative-QTOF	splash10-0udi-0001900000-edcc999ceffb3c57fb13	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesteryl chloride 40V, Negative-QTOF	splash10-0uxr-1029600000-cf6b4c74a0c10ed69a68	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

403122

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cholesteryl chloride

METLIN ID

Not Available

PubChem Compound

458088

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 Cholesteryl chloride (HMDB0250184)

MOL for HMDB0250184 (Cholesteryl chloride)

3D MOL for HMDB0250184 (Cholesteryl chloride)

3D SDF for HMDB0250184 (Cholesteryl chloride)

3D-SDF for HMDB0250184 (Cholesteryl chloride)

PDB for HMDB0250184 (Cholesteryl chloride)

3D PDB for HMDB0250184 (Cholesteryl chloride)

SMILES for HMDB0250184 (Cholesteryl chloride)

INCHI for HMDB0250184 (Cholesteryl chloride)

Structure for HMDB0250184 (Cholesteryl chloride)

3D Structure for HMDB0250184 (Cholesteryl chloride)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra