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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:08:29 UTC

Update Date

2021-09-26 23:01:27 UTC

HMDB ID

HMDB0250159

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cholesta-5,7,9(11)-trien-3beta-ol

Description

AC1LD27I belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. AC1LD27I is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Cholesta-5,7,9(11)-trien-3beta-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cholesta-5,7,9(11)-trien-3beta-ol 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


  Mrv1533004161514172D          

 28 31  0  0  0  0            999 V2000
    6.9960   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1394   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8538   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2828   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3690   -1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1760   -1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5885   -1.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3955   -1.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9475   -1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7545   -1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0094   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8164   -2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0713   -3.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8783   -3.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5193   -3.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7123   -3.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4574   -2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9053   -3.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6504   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0984   -3.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2914   -3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0365   -2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4234   -2.9762    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
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  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
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  9 27  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0250159
     RDKit          3D
Cholesta-5,7,9(11)-trien-3beta-ol
 70 73  0  0  0  0  0  0  0  0999 V2000
    5.3746    2.3462   -1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4686    0.8652   -1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452    0.5586   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1506    0.3504   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3336   -1.1186   -0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567   -1.8837   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618   -1.5430    1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5805   -1.5977    2.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887   -0.6223    1.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712    0.7942    1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795    1.2193    1.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311   -0.0505    1.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142    0.1273    1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0754    0.5366    2.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4209    0.7025    1.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7194    0.4731    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1270    0.6747   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1332    1.5645   -1.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0923    2.8925   -0.9125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0711    1.2845   -2.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6907    1.1799   -1.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7438    0.0613   -0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1529   -1.2270   -1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4103   -0.1771   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4488   -0.7165   -0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875   -1.0219   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0860   -1.0556    0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2146   -2.4250    1.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3814    2.6414   -1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1167    2.6581   -2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6351    2.8959   -0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6456    0.3582   -2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2985    1.3910   -0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1041    0.5551    0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0289   -0.4164   -0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3225    0.6016   -1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0190    0.8943    0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2712   -1.3541   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992   -1.5122   -1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424   -1.9171   -0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5332   -2.9729   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070   -2.5939    1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9602   -1.4640    3.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546   -2.5751    2.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2674   -0.7382    2.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981   -0.6369    2.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2241    1.3542    1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812    1.0736    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518    1.7575    2.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339    1.8857    0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7595   -0.3830    2.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223    0.7286    3.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1889    1.0383    2.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5361   -0.3423   -0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7346    1.1652    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1179    1.4493   -1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9165    2.9893   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0656    2.1208   -3.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3193    0.3741   -2.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959    0.8700   -2.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3935    2.1158   -1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2249   -1.2955   -1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8482   -2.0963   -0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6572   -1.2003   -2.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6896   -0.9387   -1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051   -0.3911   -1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035   -2.0846   -0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3298   -2.4584    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686   -2.4917    2.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504   -3.2472    0.9321 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  2  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  2  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
 14 52  1  0
 15 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
M  END


  Mrv1533004161514172D          

 28 31  0  0  0  0            999 V2000
    6.9960   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1394   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8538   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2828   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3690   -1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1760   -1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5885   -1.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3955   -1.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9475   -1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7545   -1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0094   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8164   -2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0713   -3.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8783   -3.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5193   -3.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7123   -3.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4574   -2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9053   -3.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6504   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0984   -3.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2914   -3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0365   -2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4234   -2.9762    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
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  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
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  9 27  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250159

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3=CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O/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/h9-10,14,18-19,21,23-24,28H,6-8,11-13,15-17H2,1-5H3

> <INCHI_KEY>
YQYYDLWKDGKMKI-UHFFFAOYSA-N

> <FORMULA>
C27H42O

> <MOLECULAR_WEIGHT>
382.632

> <EXACT_MASS>
382.323565972

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
47.91769609715889

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),7,9-trien-5-ol

> <ALOGPS_LOGP>
8.13

> <JCHEM_LOGP>
6.301730068000001

> <ALOGPS_LOGS>
-5.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.337249578391205

> <JCHEM_PKA_STRONGEST_BASIC>
-1.339087034411687

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
122.3165

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),7,9-trien-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0250159
     RDKit          3D
Cholesta-5,7,9(11)-trien-3beta-ol
 70 73  0  0  0  0  0  0  0  0999 V2000
    5.3746    2.3462   -1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4686    0.8652   -1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452    0.5586   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1506    0.3504   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3336   -1.1186   -0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567   -1.8837   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618   -1.5430    1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5805   -1.5977    2.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887   -0.6223    1.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712    0.7942    1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795    1.2193    1.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311   -0.0505    1.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142    0.1273    1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0754    0.5366    2.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4209    0.7025    1.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7194    0.4731    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1270    0.6747   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1332    1.5645   -1.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0923    2.8925   -0.9125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0711    1.2845   -2.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6907    1.1799   -1.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7438    0.0613   -0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1529   -1.2270   -1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4103   -0.1771   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4488   -0.7165   -0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875   -1.0219   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0860   -1.0556    0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2146   -2.4250    1.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3814    2.6414   -1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1167    2.6581   -2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6351    2.8959   -0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6456    0.3582   -2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2985    1.3910   -0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1041    0.5551    0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0289   -0.4164   -0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3225    0.6016   -1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0190    0.8943    0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2712   -1.3541   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992   -1.5122   -1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424   -1.9171   -0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5332   -2.9729   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070   -2.5939    1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9602   -1.4640    3.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546   -2.5751    2.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2674   -0.7382    2.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981   -0.6369    2.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2241    1.3542    1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812    1.0736    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518    1.7575    2.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339    1.8857    0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7595   -0.3830    2.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223    0.7286    3.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1889    1.0383    2.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5361   -0.3423   -0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7346    1.1652    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1179    1.4493   -1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9165    2.9893   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0656    2.1208   -3.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3193    0.3741   -2.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959    0.8700   -2.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3935    2.1158   -1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2249   -1.2955   -1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8482   -2.0963   -0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6572   -1.2003   -2.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6896   -0.9387   -1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051   -0.3911   -1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035   -2.0846   -0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3298   -2.4584    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686   -2.4917    2.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504   -3.2472    0.9321 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  2  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  2  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
 14 52  1  0
 15 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      13.059  -3.899   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.393  -4.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.393  -6.209   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.726  -3.899   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.060  -4.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.394  -3.899   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.728  -4.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.728  -6.209   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.061  -3.899   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.222  -2.367   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.729  -2.047   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.499  -3.381   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.005  -3.701   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.035  -2.556   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.542  -2.877   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.018  -4.341   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.524  -4.661   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.000  -6.126   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      31.506  -6.446   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      28.969  -7.271   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.463  -6.950   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.987  -5.486   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.957  -6.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.481  -5.166   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.450  -6.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.944  -5.990   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.468  -4.525   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.324  -5.556   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   27                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   27                                                  
CONECT   13   12   14   24                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   16   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   13   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    9   12   28                                             
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0250159
HETATM    1  C1  UNL     1       5.375   2.346  -1.599  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.469   0.865  -1.376  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.545   0.559  -0.374  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.151   0.350  -0.778  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.334  -1.119  -0.592  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.157  -1.884  -0.075  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.562  -1.543   1.205  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.581  -1.598   2.357  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.489  -0.622   1.445  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.471   0.794   1.112  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.080   1.219   1.616  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.731  -0.051   1.717  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.114   0.127   1.220  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.075   0.537   2.046  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.421   0.703   1.509  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.719   0.473   0.260  1.00  0.00           C  
HETATM   17  C17 UNL     1      -6.127   0.675  -0.169  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.133   1.564  -1.368  1.00  0.00           C  
HETATM   19  O1  UNL     1      -6.092   2.893  -0.913  1.00  0.00           O  
HETATM   20  C19 UNL     1      -5.071   1.284  -2.376  1.00  0.00           C  
HETATM   21  C20 UNL     1      -3.691   1.180  -1.773  1.00  0.00           C  
HETATM   22  C21 UNL     1      -3.744   0.061  -0.731  1.00  0.00           C  
HETATM   23  C22 UNL     1      -4.153  -1.227  -1.446  1.00  0.00           C  
HETATM   24  C23 UNL     1      -2.410  -0.177  -0.152  1.00  0.00           C  
HETATM   25  C24 UNL     1      -1.449  -0.717  -0.951  1.00  0.00           C  
HETATM   26  C25 UNL     1      -0.087  -1.022  -0.498  1.00  0.00           C  
HETATM   27  C26 UNL     1       0.086  -1.056   0.968  1.00  0.00           C  
HETATM   28  C27 UNL     1      -0.215  -2.425   1.548  1.00  0.00           C  
HETATM   29  H1  UNL     1       4.381   2.641  -1.994  1.00  0.00           H  
HETATM   30  H2  UNL     1       6.117   2.658  -2.368  1.00  0.00           H  
HETATM   31  H3  UNL     1       5.635   2.896  -0.663  1.00  0.00           H  
HETATM   32  H4  UNL     1       5.646   0.358  -2.340  1.00  0.00           H  
HETATM   33  H5  UNL     1       7.298   1.391  -0.447  1.00  0.00           H  
HETATM   34  H6  UNL     1       6.104   0.555   0.640  1.00  0.00           H  
HETATM   35  H7  UNL     1       7.029  -0.416  -0.603  1.00  0.00           H  
HETATM   36  H8  UNL     1       3.323   0.602  -1.447  1.00  0.00           H  
HETATM   37  H9  UNL     1       4.019   0.894   0.188  1.00  0.00           H  
HETATM   38  H10 UNL     1       5.271  -1.354  -0.021  1.00  0.00           H  
HETATM   39  H11 UNL     1       4.599  -1.512  -1.631  1.00  0.00           H  
HETATM   40  H12 UNL     1       2.442  -1.917  -0.939  1.00  0.00           H  
HETATM   41  H13 UNL     1       3.533  -2.973  -0.079  1.00  0.00           H  
HETATM   42  H14 UNL     1       2.007  -2.594   1.482  1.00  0.00           H  
HETATM   43  H15 UNL     1       2.960  -1.464   3.283  1.00  0.00           H  
HETATM   44  H16 UNL     1       4.055  -2.575   2.428  1.00  0.00           H  
HETATM   45  H17 UNL     1       4.267  -0.738   2.323  1.00  0.00           H  
HETATM   46  H18 UNL     1       1.298  -0.637   2.601  1.00  0.00           H  
HETATM   47  H19 UNL     1       2.224   1.354   1.720  1.00  0.00           H  
HETATM   48  H20 UNL     1       1.481   1.074   0.049  1.00  0.00           H  
HETATM   49  H21 UNL     1       0.152   1.757   2.574  1.00  0.00           H  
HETATM   50  H22 UNL     1      -0.434   1.886   0.900  1.00  0.00           H  
HETATM   51  H23 UNL     1      -0.759  -0.383   2.789  1.00  0.00           H  
HETATM   52  H24 UNL     1      -2.822   0.729   3.075  1.00  0.00           H  
HETATM   53  H25 UNL     1      -5.189   1.038   2.225  1.00  0.00           H  
HETATM   54  H26 UNL     1      -6.536  -0.342  -0.409  1.00  0.00           H  
HETATM   55  H27 UNL     1      -6.735   1.165   0.620  1.00  0.00           H  
HETATM   56  H28 UNL     1      -7.118   1.449  -1.869  1.00  0.00           H  
HETATM   57  H29 UNL     1      -6.916   2.989  -0.345  1.00  0.00           H  
HETATM   58  H30 UNL     1      -5.066   2.121  -3.105  1.00  0.00           H  
HETATM   59  H31 UNL     1      -5.319   0.374  -2.949  1.00  0.00           H  
HETATM   60  H32 UNL     1      -2.996   0.870  -2.572  1.00  0.00           H  
HETATM   61  H33 UNL     1      -3.393   2.116  -1.301  1.00  0.00           H  
HETATM   62  H34 UNL     1      -5.225  -1.295  -1.632  1.00  0.00           H  
HETATM   63  H35 UNL     1      -3.848  -2.096  -0.849  1.00  0.00           H  
HETATM   64  H36 UNL     1      -3.657  -1.200  -2.438  1.00  0.00           H  
HETATM   65  H37 UNL     1      -1.690  -0.939  -1.987  1.00  0.00           H  
HETATM   66  H38 UNL     1       0.605  -0.391  -1.063  1.00  0.00           H  
HETATM   67  H39 UNL     1       0.104  -2.085  -0.858  1.00  0.00           H  
HETATM   68  H40 UNL     1      -1.330  -2.458   1.697  1.00  0.00           H  
HETATM   69  H41 UNL     1       0.269  -2.492   2.545  1.00  0.00           H  
HETATM   70  H42 UNL     1       0.150  -3.247   0.932  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   14   24
CONECT   14   15   52
CONECT   15   16   16   53
CONECT   16   17   22
CONECT   17   18   54   55
CONECT   18   19   20   56
CONECT   19   57
CONECT   20   21   58   59
CONECT   21   22   60   61
CONECT   22   23   24
CONECT   23   62   63   64
CONECT   24   25   25
CONECT   25   26   65
CONECT   26   27   66   67
CONECT   27   28
CONECT   28   68   69   70
END

HMDB0250159
     RDKit          3D
Cholesta-5,7,9(11)-trien-3beta-ol
 70 73  0  0  0  0  0  0  0  0999 V2000
    5.3746    2.3462   -1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4686    0.8652   -1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452    0.5586   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1506    0.3504   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3336   -1.1186   -0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567   -1.8837   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618   -1.5430    1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5805   -1.5977    2.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887   -0.6223    1.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712    0.7942    1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795    1.2193    1.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311   -0.0505    1.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142    0.1273    1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0754    0.5366    2.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4209    0.7025    1.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7194    0.4731    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1270    0.6747   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1332    1.5645   -1.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0923    2.8925   -0.9125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0711    1.2845   -2.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6907    1.1799   -1.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7438    0.0613   -0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1529   -1.2270   -1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4103   -0.1771   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4488   -0.7165   -0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875   -1.0219   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0860   -1.0556    0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2146   -2.4250    1.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3814    2.6414   -1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1167    2.6581   -2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6351    2.8959   -0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6456    0.3582   -2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2985    1.3910   -0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1041    0.5551    0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0289   -0.4164   -0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3225    0.6016   -1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0190    0.8943    0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2712   -1.3541   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992   -1.5122   -1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424   -1.9171   -0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5332   -2.9729   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070   -2.5939    1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9602   -1.4640    3.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546   -2.5751    2.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2674   -0.7382    2.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981   -0.6369    2.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2241    1.3542    1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812    1.0736    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518    1.7575    2.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339    1.8857    0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7595   -0.3830    2.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223    0.7286    3.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1889    1.0383    2.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5361   -0.3423   -0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7346    1.1652    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1179    1.4493   -1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9165    2.9893   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0656    2.1208   -3.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3193    0.3741   -2.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959    0.8700   -2.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3935    2.1158   -1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2249   -1.2955   -1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8482   -2.0963   -0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6572   -1.2003   -2.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6896   -0.9387   -1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051   -0.3911   -1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035   -2.0846   -0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3298   -2.4584    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686   -2.4917    2.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504   -3.2472    0.9321 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  2  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  2  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
 14 52  1  0
 15 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₄₂O

Average Molecular Weight

382.632

Monoisotopic Molecular Weight

382.323565972

IUPAC Name

2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),7,9-trien-5-ol

Traditional Name

2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),7,9-trien-5-ol

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3=CCC12C

InChI Identifier

InChI=1S/C27H42O/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/h9-10,14,18-19,21,23-24,28H,6-8,11-13,15-17H2,1-5H3

InChI Key

YQYYDLWKDGKMKI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol-skeleton
Hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-7-steroid
3-hydroxy-delta-5-steroid
Delta-7-steroid
Delta-5-steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	8.13	ALOGPS
logP	6.3	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	18.34	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	122.32 m³·mol⁻¹	ChemAxon
Polarizability	47.92 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]-	234.08	30932474
DeepCCS	[M+Na]+	209.884	30932474
AllCCS	[M+H]+	202.7	32859911
AllCCS	[M+H-H2O]+	200.4	32859911
AllCCS	[M+NH4]+	204.8	32859911
AllCCS	[M+Na]+	205.4	32859911
AllCCS	[M-H]-	203.8	32859911
AllCCS	[M+Na-2H]-	205.3	32859911
AllCCS	[M+HCOO]-	207.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cholesta-5,7,9(11)-trien-3beta-ol	CC(C)CCCC(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3=CCC12C	3392.8	Standard polar	33892256
Cholesta-5,7,9(11)-trien-3beta-ol	CC(C)CCCC(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3=CCC12C	3130.5	Standard non polar	33892256
Cholesta-5,7,9(11)-trien-3beta-ol	CC(C)CCCC(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3=CCC12C	3140.5	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 - Cholesta-5,7,9(11)-trien-3beta-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gi0-1019000000-521a10c9650e177632dc	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholesta-5,7,9(11)-trien-3beta-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholesta-5,7,9(11)-trien-3beta-ol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholesta-5,7,9(11)-trien-3beta-ol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesta-5,7,9(11)-trien-3beta-ol 10V, Positive-QTOF	splash10-001i-0009000000-fa171e5e6952e00d0966	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesta-5,7,9(11)-trien-3beta-ol 20V, Positive-QTOF	splash10-001i-4049000000-58fce2e3181713ed3e96	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesta-5,7,9(11)-trien-3beta-ol 40V, Positive-QTOF	splash10-0a4l-9721000000-39871516881eeb215151	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesta-5,7,9(11)-trien-3beta-ol 10V, Negative-QTOF	splash10-001i-0009000000-334e990fc728bf944c79	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesta-5,7,9(11)-trien-3beta-ol 20V, Negative-QTOF	splash10-001i-0009000000-a497ed6306144dc39405	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesta-5,7,9(11)-trien-3beta-ol 40V, Negative-QTOF	splash10-003r-0019000000-4c6c712dd1929f90d441	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

610764

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 Cholesta-5,7,9(11)-trien-3beta-ol (HMDB0250159)

MOL for HMDB0250159 (Cholesta-5,7,9(11)-trien-3beta-ol)

3D MOL for HMDB0250159 (Cholesta-5,7,9(11)-trien-3beta-ol)

3D SDF for HMDB0250159 (Cholesta-5,7,9(11)-trien-3beta-ol)

3D-SDF for HMDB0250159 (Cholesta-5,7,9(11)-trien-3beta-ol)

PDB for HMDB0250159 (Cholesta-5,7,9(11)-trien-3beta-ol)

3D PDB for HMDB0250159 (Cholesta-5,7,9(11)-trien-3beta-ol)

SMILES for HMDB0250159 (Cholesta-5,7,9(11)-trien-3beta-ol)

INCHI for HMDB0250159 (Cholesta-5,7,9(11)-trien-3beta-ol)

Structure for HMDB0250159 (Cholesta-5,7,9(11)-trien-3beta-ol)

3D Structure for HMDB0250159 (Cholesta-5,7,9(11)-trien-3beta-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra