Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:49:08 UTC

HMDB ID

HMDB0001203

Secondary Accession Numbers

HMDB01203

Metabolite Identification

Common Name

4a-Formyl-5a-cholesta-8,24-dien-3b-ol

Description

4a-Formyl-5a-cholesta-8,24-dien-3b-ol belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. 4a-Formyl-5a-cholesta-8,24-dien-3b-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02231218592D          

 30 33  0  0  0  0            999 V2000
    8.7678   -8.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7678   -9.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4822   -9.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1967   -9.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1967   -8.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4822   -7.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9112   -9.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6256   -9.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6256   -8.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9112   -7.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3401   -7.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3401   -7.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6256   -6.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9112   -7.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1248   -8.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6097   -7.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1248   -6.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4264   -6.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3797   -6.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8277   -5.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1867   -5.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4416   -5.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2486   -4.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1967   -7.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5035   -4.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3105   -3.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0533   -9.5644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9514   -3.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4822  -10.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1967  -10.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 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 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 12 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 24  1  0  0  0  0
 25 23  2  0  0  0  0
 26 25  1  0  0  0  0
  2 27  1  0  0  0  0
 28 25  1  0  0  0  0
 29  3  1  0  0  0  0
 30 29  2  0  0  0  0
M  END

HMDB0001203
     RDKit          3D
4a-Formyl-5a-cholesta-8,24-dien-3b-ol
 74 77  0  0  0  0  0  0  0  0999 V2000
   -6.5852    1.4227    1.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5704    1.1928    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6161    2.2739    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6254    0.0443   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6611   -0.2553   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9826   -1.5609   -1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1659   -1.8503   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495   -3.2877   -0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1191   -0.9204    0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4909   -1.5491    1.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1541   -2.0781    1.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083   -1.5933   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827   -1.0201   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010    0.0518    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602    0.8947    0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5050    0.8350   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9737   -0.5619   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000   -0.5783   -1.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2168    0.3257    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7746   -0.7845    1.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630    1.6157    1.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9847    1.8246    1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4610    2.1328   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8145    3.4556   -0.1735 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3901    1.6859   -0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9389    1.6899   -2.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7225    2.6277   -3.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0031    0.2706   -0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3176   -0.4071   -1.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4919   -1.6090   -1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6793    2.5194    1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2395    0.8618    2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5348    0.9849    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5922    1.8998   -0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8982    2.6365   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7011    3.0985    0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3773   -0.7113   -0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3107   -0.3387   -2.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0292    0.6080   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4918   -1.8864   -2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8352   -2.3215   -1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8713   -1.9572    0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6093   -3.8710   -0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0781   -3.4391   -1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2481   -3.7185    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309   -0.0242    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1686   -2.2989    2.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3514   -0.7895    2.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523   -1.6643    1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0375   -3.1871    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583   -2.4450   -0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.7207    1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0343    1.9598    0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2843    1.4656   -0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478    1.3693    0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203   -1.6040   -2.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8401    0.1063   -2.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -0.1700   -2.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826   -1.6529    1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7967   -0.4649    2.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7639   -1.1159    1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668    1.5612    2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9869    2.4973    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4688    0.9357    1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1752    2.7191    2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    1.5035   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0944    3.8317    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195    2.3725   -1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5382    0.8779   -2.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9813   -0.2639   -0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327    0.2597   -2.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599   -0.8174   -2.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610   -2.3216   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -2.0135   -2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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  1  0
 16 17  1  0
 17 18  1  0
 14 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 17  9  1  0
 28 19  1  0
 17 12  1  0
 30 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 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
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
M  END


  Mrv0541 02231218592D          

 30 33  0  0  0  0            999 V2000
    8.7678   -8.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7678   -9.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4822   -9.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1967   -9.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1967   -8.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4822   -7.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9112   -9.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6256   -9.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6256   -8.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9112   -7.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3401   -7.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3401   -7.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6256   -6.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9112   -7.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1248   -8.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6097   -7.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1248   -6.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4264   -6.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3797   -6.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8277   -5.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1867   -5.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4416   -5.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2486   -4.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1967   -7.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5035   -4.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3105   -3.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0533   -9.5644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9514   -3.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4822  -10.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1967  -10.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 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 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 12 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 24  1  0  0  0  0
 25 23  2  0  0  0  0
 26 25  1  0  0  0  0
  2 27  1  0  0  0  0
 28 25  1  0  0  0  0
 29  3  1  0  0  0  0
 30 29  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001203

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC=C(C)C)C1CCC2C3=C(CCC12C)C1(C)CCC(O)C(C=O)C1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h7,17,19,21-24,26,30H,6,8-16H2,1-5H3

> <INCHI_KEY>
ZLQSSFNCEUGGJF-UHFFFAOYSA-N

> <FORMULA>
C28H44O2

> <MOLECULAR_WEIGHT>
412.6478

> <EXACT_MASS>
412.334130652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
51.467834611523024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2,15-dimethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-6-carbaldehyde

> <ALOGPS_LOGP>
6.11

> <JCHEM_LOGP>
5.883687445666668

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.612300647016372

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.099425303226251

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8968453281359725

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
126.36039999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2,15-dimethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-6-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0001203
     RDKit          3D
4a-Formyl-5a-cholesta-8,24-dien-3b-ol
 74 77  0  0  0  0  0  0  0  0999 V2000
   -6.5852    1.4227    1.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5704    1.1928    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6161    2.2739    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6254    0.0443   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6611   -0.2553   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9826   -1.5609   -1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1659   -1.8503   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495   -3.2877   -0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1191   -0.9204    0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4909   -1.5491    1.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1541   -2.0781    1.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083   -1.5933   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827   -1.0201   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010    0.0518    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602    0.8947    0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5050    0.8350   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9737   -0.5619   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000   -0.5783   -1.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2168    0.3257    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7746   -0.7845    1.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630    1.6157    1.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9847    1.8246    1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4610    2.1328   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8145    3.4556   -0.1735 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3901    1.6859   -0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9389    1.6899   -2.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7225    2.6277   -3.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0031    0.2706   -0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3176   -0.4071   -1.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4919   -1.6090   -1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6793    2.5194    1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2395    0.8618    2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5348    0.9849    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5922    1.8998   -0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8982    2.6365   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7011    3.0985    0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3773   -0.7113   -0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3107   -0.3387   -2.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0292    0.6080   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4918   -1.8864   -2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8352   -2.3215   -1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8713   -1.9572    0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6093   -3.8710   -0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0781   -3.4391   -1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2481   -3.7185    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309   -0.0242    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1686   -2.2989    2.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3514   -0.7895    2.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523   -1.6643    1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0375   -3.1871    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583   -2.4450   -0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.7207    1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0343    1.9598    0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2843    1.4656   -0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478    1.3693    0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203   -1.6040   -2.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8401    0.1063   -2.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -0.1700   -2.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826   -1.6529    1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7967   -0.4649    2.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7639   -1.1159    1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668    1.5612    2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9869    2.4973    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4688    0.9357    1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1752    2.7191    2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    1.5035   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0944    3.8317    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195    2.3725   -1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5382    0.8779   -2.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9813   -0.2639   -0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327    0.2597   -2.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599   -0.8174   -2.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610   -2.3216   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -2.0135   -2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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  1  0
 16 17  1  0
 17 18  1  0
 14 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 17  9  1  0
 28 19  1  0
 17 12  1  0
 30 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 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
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      16.367 -15.544   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.367 -17.084   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.700 -17.854   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.034 -17.084   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.034 -15.544   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.700 -14.774   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.368 -17.854   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.701 -17.084   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.701 -15.544   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.368 -14.774   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.035 -14.774   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.035 -13.234   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.701 -12.464   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.368 -13.234   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.500 -15.249   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.405 -14.004   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.500 -12.758   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.196 -11.702   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.975 -11.293   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.945 -10.149   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.482 -10.973   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.958  -9.508   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      28.464  -9.188   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.034 -14.004   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.940  -7.723   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.446  -7.403   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      15.033 -17.854   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      27.909  -6.579   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.700 -19.394   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      19.034 -20.164   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   27                                                  
CONECT    3    2    4   29                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   24                                             
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    5   14                                                  
CONECT   11    9   12   15                                                  
CONECT   12   11   13   17   18                                             
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   19                                                  
CONECT   18   12                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   25                                                       
CONECT   24    5                                                            
CONECT   25   23   26   28                                                  
CONECT   26   25                                                            
CONECT   27    2                                                            
CONECT   28   25                                                            
CONECT   29    3   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0001203
HETATM    1  C1  UNL     1      -6.585   1.423   1.417  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.570   1.193   0.318  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.616   2.274   0.004  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.625   0.044  -0.315  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.661  -0.255  -1.402  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.983  -1.561  -1.257  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.166  -1.850  -0.071  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.649  -3.288  -0.255  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.119  -0.920   0.376  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.491  -1.549   1.640  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.154  -2.078   1.249  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.108  -1.593  -0.133  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.483  -1.020  -0.310  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.801   0.052   0.400  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.660   0.895   0.854  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.505   0.835  -0.071  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.974  -0.562  -0.437  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.100  -0.578  -1.936  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.217   0.326   0.685  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.775  -0.784   1.588  1.00  0.00           C  
HETATM   21  C21 UNL     1       3.463   1.616   1.409  1.00  0.00           C  
HETATM   22  C22 UNL     1       4.985   1.825   1.399  1.00  0.00           C  
HETATM   23  C23 UNL     1       5.461   2.133  -0.008  1.00  0.00           C  
HETATM   24  O1  UNL     1       5.814   3.456  -0.174  1.00  0.00           O  
HETATM   25  C24 UNL     1       4.390   1.686  -0.985  1.00  0.00           C  
HETATM   26  C25 UNL     1       4.939   1.690  -2.387  1.00  0.00           C  
HETATM   27  O2  UNL     1       4.723   2.628  -3.151  1.00  0.00           O  
HETATM   28  C26 UNL     1       4.003   0.271  -0.590  1.00  0.00           C  
HETATM   29  C27 UNL     1       3.318  -0.407  -1.729  1.00  0.00           C  
HETATM   30  C28 UNL     1       2.492  -1.609  -1.248  1.00  0.00           C  
HETATM   31  H1  UNL     1      -6.679   2.519   1.614  1.00  0.00           H  
HETATM   32  H2  UNL     1      -6.240   0.862   2.310  1.00  0.00           H  
HETATM   33  H3  UNL     1      -7.535   0.985   1.057  1.00  0.00           H  
HETATM   34  H4  UNL     1      -3.592   1.900  -0.102  1.00  0.00           H  
HETATM   35  H5  UNL     1      -4.898   2.637  -1.026  1.00  0.00           H  
HETATM   36  H6  UNL     1      -4.701   3.098   0.744  1.00  0.00           H  
HETATM   37  H7  UNL     1      -6.377  -0.711  -0.057  1.00  0.00           H  
HETATM   38  H8  UNL     1      -5.311  -0.339  -2.334  1.00  0.00           H  
HETATM   39  H9  UNL     1      -4.029   0.608  -1.567  1.00  0.00           H  
HETATM   40  H10 UNL     1      -3.492  -1.886  -2.230  1.00  0.00           H  
HETATM   41  H11 UNL     1      -4.835  -2.321  -1.217  1.00  0.00           H  
HETATM   42  H12 UNL     1      -3.871  -1.957   0.795  1.00  0.00           H  
HETATM   43  H13 UNL     1      -3.609  -3.871  -0.425  1.00  0.00           H  
HETATM   44  H14 UNL     1      -2.078  -3.439  -1.160  1.00  0.00           H  
HETATM   45  H15 UNL     1      -2.248  -3.719   0.671  1.00  0.00           H  
HETATM   46  H16 UNL     1      -2.631  -0.024   0.792  1.00  0.00           H  
HETATM   47  H17 UNL     1      -2.169  -2.299   2.097  1.00  0.00           H  
HETATM   48  H18 UNL     1      -1.351  -0.790   2.442  1.00  0.00           H  
HETATM   49  H19 UNL     1       0.652  -1.664   1.926  1.00  0.00           H  
HETATM   50  H20 UNL     1      -0.037  -3.187   1.372  1.00  0.00           H  
HETATM   51  H21 UNL     1       0.058  -2.445  -0.840  1.00  0.00           H  
HETATM   52  H22 UNL     1       0.435   0.721   1.910  1.00  0.00           H  
HETATM   53  H23 UNL     1       1.034   1.960   0.804  1.00  0.00           H  
HETATM   54  H24 UNL     1      -0.284   1.466  -0.951  1.00  0.00           H  
HETATM   55  H25 UNL     1      -1.348   1.369   0.459  1.00  0.00           H  
HETATM   56  H26 UNL     1      -1.120  -1.604  -2.365  1.00  0.00           H  
HETATM   57  H27 UNL     1      -1.840   0.106  -2.354  1.00  0.00           H  
HETATM   58  H28 UNL     1      -0.106  -0.170  -2.309  1.00  0.00           H  
HETATM   59  H29 UNL     1       3.083  -1.653   1.539  1.00  0.00           H  
HETATM   60  H30 UNL     1       3.797  -0.465   2.648  1.00  0.00           H  
HETATM   61  H31 UNL     1       4.764  -1.116   1.274  1.00  0.00           H  
HETATM   62  H32 UNL     1       3.167   1.561   2.473  1.00  0.00           H  
HETATM   63  H33 UNL     1       2.987   2.497   0.955  1.00  0.00           H  
HETATM   64  H34 UNL     1       5.469   0.936   1.823  1.00  0.00           H  
HETATM   65  H35 UNL     1       5.175   2.719   2.016  1.00  0.00           H  
HETATM   66  H36 UNL     1       6.353   1.503  -0.192  1.00  0.00           H  
HETATM   67  H37 UNL     1       6.094   3.832   0.710  1.00  0.00           H  
HETATM   68  H38 UNL     1       3.519   2.372  -1.008  1.00  0.00           H  
HETATM   69  H39 UNL     1       5.538   0.878  -2.773  1.00  0.00           H  
HETATM   70  H40 UNL     1       4.981  -0.264  -0.440  1.00  0.00           H  
HETATM   71  H41 UNL     1       2.633   0.260  -2.287  1.00  0.00           H  
HETATM   72  H42 UNL     1       4.060  -0.817  -2.433  1.00  0.00           H  
HETATM   73  H43 UNL     1       3.161  -2.322  -0.769  1.00  0.00           H  
HETATM   74  H44 UNL     1       1.990  -2.013  -2.160  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4    4
CONECT    3   34   35   36
CONECT    4    5   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8    9   42
CONECT    8   43   44   45
CONECT    9   10   17   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   17   51
CONECT   13   14   14   30
CONECT   14   15   19
CONECT   15   16   52   53
CONECT   16   17   54   55
CONECT   17   18
CONECT   18   56   57   58
CONECT   19   20   21   28
CONECT   20   59   60   61
CONECT   21   22   62   63
CONECT   22   23   64   65
CONECT   23   24   25   66
CONECT   24   67
CONECT   25   26   28   68
CONECT   26   27   27   69
CONECT   28   29   70
CONECT   29   30   71   72
CONECT   30   73   74
END

HMDB0001203
     RDKit          3D
4a-Formyl-5a-cholesta-8,24-dien-3b-ol
 74 77  0  0  0  0  0  0  0  0999 V2000
   -6.5852    1.4227    1.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5704    1.1928    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6161    2.2739    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6254    0.0443   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6611   -0.2553   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9826   -1.5609   -1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1659   -1.8503   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495   -3.2877   -0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1191   -0.9204    0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4909   -1.5491    1.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1541   -2.0781    1.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083   -1.5933   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827   -1.0201   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010    0.0518    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602    0.8947    0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5050    0.8350   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9737   -0.5619   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000   -0.5783   -1.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2168    0.3257    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7746   -0.7845    1.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630    1.6157    1.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9847    1.8246    1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4610    2.1328   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8145    3.4556   -0.1735 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3901    1.6859   -0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9389    1.6899   -2.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7225    2.6277   -3.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0031    0.2706   -0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3176   -0.4071   -1.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4919   -1.6090   -1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6793    2.5194    1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2395    0.8618    2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5348    0.9849    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5922    1.8998   -0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8982    2.6365   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7011    3.0985    0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3773   -0.7113   -0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3107   -0.3387   -2.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0292    0.6080   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4918   -1.8864   -2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8352   -2.3215   -1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8713   -1.9572    0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6093   -3.8710   -0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0781   -3.4391   -1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2481   -3.7185    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309   -0.0242    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1686   -2.2989    2.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3514   -0.7895    2.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523   -1.6643    1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0375   -3.1871    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583   -2.4450   -0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.7207    1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0343    1.9598    0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2843    1.4656   -0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478    1.3693    0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203   -1.6040   -2.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8401    0.1063   -2.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -0.1700   -2.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826   -1.6529    1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7967   -0.4649    2.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7639   -1.1159    1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668    1.5612    2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9869    2.4973    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4688    0.9357    1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1752    2.7191    2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    1.5035   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0944    3.8317    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195    2.3725   -1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5382    0.8779   -2.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9813   -0.2639   -0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327    0.2597   -2.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599   -0.8174   -2.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610   -2.3216   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -2.0135   -2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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  1  0
 16 17  1  0
 17 18  1  0
 14 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 17  9  1  0
 28 19  1  0
 17 12  1  0
 30 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 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
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4alpha-Formyl-5alpha-cholesta-8,24-dien-3beta -ol	HMDB

Chemical Formula

C₂₈H₄₄O₂

Average Molecular Weight

412.6478

Monoisotopic Molecular Weight

412.334130652

IUPAC Name

5-hydroxy-2,15-dimethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-6-carbaldehyde

Traditional Name

5-hydroxy-2,15-dimethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-6-carbaldehyde

CAS Registry Number

Not Available

SMILES

CC(CCC=C(C)C)C1CCC2C3=C(CCC12C)C1(C)CCC(O)C(C=O)C1CC3

InChI Identifier

InChI=1S/C28H44O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h7,17,19,21-24,26,30H,6,8-16H2,1-5H3

InChI Key

ZLQSSFNCEUGGJF-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
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a 3-β-hydroxysterol (CPD-4580 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0001203)
Membrane (HMDB: HMDB0001203)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Bloch Pathway (Cholesterol Biosynthesis) (PathBank: SMP0121057)

Role

Not Available

Physical Properties

State

Solid

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
Water Solubility	0.0018 g/L	ALOGPS
logP	6.11	ALOGPS
logP	5.88	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	14.1	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	126.36 m³·mol⁻¹	ChemAxon
Polarizability	51.47 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
DarkChem	[M+H]+	195.951	31661259
DarkChem	[M-H]-	192.961	31661259
AllCCS	[M+H]+	208.306	32859911
AllCCS	[M-H]-	208.247	32859911
DeepCCS	[M-2H]-	234.934	30932474
DeepCCS	[M+Na]+	210.162	30932474
AllCCS	[M+H]+	208.3	32859911
AllCCS	[M+H-H2O]+	206.2	32859911
AllCCS	[M+NH4]+	210.2	32859911
AllCCS	[M+Na]+	210.7	32859911
AllCCS	[M-H]-	208.2	32859911
AllCCS	[M+Na-2H]-	210.0	32859911
AllCCS	[M+HCOO]-	212.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4a-Formyl-5a-cholesta-8,24-dien-3b-ol	CC(CCC=C(C)C)C1CCC2C3=C(CCC12C)C1(C)CCC(O)C(C=O)C1CC3	2976.6	Standard polar	33892256
4a-Formyl-5a-cholesta-8,24-dien-3b-ol	CC(CCC=C(C)C)C1CCC2C3=C(CCC12C)C1(C)CCC(O)C(C=O)C1CC3	3377.5	Standard non polar	33892256
4a-Formyl-5a-cholesta-8,24-dien-3b-ol	CC(CCC=C(C)C)C1CCC2C3=C(CCC12C)C1(C)CCC(O)C(C=O)C1CC3	3448.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4a-Formyl-5a-cholesta-8,24-dien-3b-ol,1TMS,isomer #1	CC(C)=CCCC(C)C1CCC2C3=C(CCC21C)C1(C)CCC(O[Si](C)(C)C)C(C=O)C1CC3	3503.6	Semi standard non polar	33892256
4a-Formyl-5a-cholesta-8,24-dien-3b-ol,1TMS,isomer #2	CC(C)=CCCC(C)C1CCC2C3=C(CCC21C)C1(C)CCC(O)C(=CO[Si](C)(C)C)C1CC3	3425.5	Semi standard non polar	33892256
4a-Formyl-5a-cholesta-8,24-dien-3b-ol,2TMS,isomer #1	CC(C)=CCCC(C)C1CCC2C3=C(CCC21C)C1(C)CCC(O[Si](C)(C)C)C(=CO[Si](C)(C)C)C1CC3	3444.5	Semi standard non polar	33892256
4a-Formyl-5a-cholesta-8,24-dien-3b-ol,2TMS,isomer #1	CC(C)=CCCC(C)C1CCC2C3=C(CCC21C)C1(C)CCC(O[Si](C)(C)C)C(=CO[Si](C)(C)C)C1CC3	3382.6	Standard non polar	33892256
4a-Formyl-5a-cholesta-8,24-dien-3b-ol,2TMS,isomer #1	CC(C)=CCCC(C)C1CCC2C3=C(CCC21C)C1(C)CCC(O[Si](C)(C)C)C(=CO[Si](C)(C)C)C1CC3	3640.7	Standard polar	33892256
4a-Formyl-5a-cholesta-8,24-dien-3b-ol,1TBDMS,isomer #1	CC(C)=CCCC(C)C1CCC2C3=C(CCC21C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C=O)C1CC3	3722.1	Semi standard non polar	33892256
4a-Formyl-5a-cholesta-8,24-dien-3b-ol,1TBDMS,isomer #2	CC(C)=CCCC(C)C1CCC2C3=C(CCC21C)C1(C)CCC(O)C(=CO[Si](C)(C)C(C)(C)C)C1CC3	3656.9	Semi standard non polar	33892256
4a-Formyl-5a-cholesta-8,24-dien-3b-ol,2TBDMS,isomer #1	CC(C)=CCCC(C)C1CCC2C3=C(CCC21C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)C1CC3	3894.5	Semi standard non polar	33892256
4a-Formyl-5a-cholesta-8,24-dien-3b-ol,2TBDMS,isomer #1	CC(C)=CCCC(C)C1CCC2C3=C(CCC21C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)C1CC3	3887.8	Standard non polar	33892256
4a-Formyl-5a-cholesta-8,24-dien-3b-ol,2TBDMS,isomer #1	CC(C)=CCCC(C)C1CCC2C3=C(CCC21C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)C1CC3	3846.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4a-Formyl-5a-cholesta-8,24-dien-3b-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-01pk-1009000000-6ab1e25d3f9202ab8d46	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4a-Formyl-5a-cholesta-8,24-dien-3b-ol GC-MS (1 TMS) - 70eV, Positive	splash10-06di-3003900000-2ff26f012f1b6edfc0da	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4a-Formyl-5a-cholesta-8,24-dien-3b-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4a-Formyl-5a-cholesta-8,24-dien-3b-ol 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 - 4a-Formyl-5a-cholesta-8,24-dien-3b-ol 10V, Positive-QTOF	splash10-01ot-0009400000-2f3c224ee06b8fd062d5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4a-Formyl-5a-cholesta-8,24-dien-3b-ol 20V, Positive-QTOF	splash10-06tb-3129100000-efccd7b9c6d60bb32465	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4a-Formyl-5a-cholesta-8,24-dien-3b-ol 40V, Positive-QTOF	splash10-000i-3129000000-f176adda31287c84221e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4a-Formyl-5a-cholesta-8,24-dien-3b-ol 10V, Negative-QTOF	splash10-03di-0003900000-6fcc744e74d5d0862e28	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4a-Formyl-5a-cholesta-8,24-dien-3b-ol 20V, Negative-QTOF	splash10-03di-0008900000-cc774ef123dd99083e78	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4a-Formyl-5a-cholesta-8,24-dien-3b-ol 40V, Negative-QTOF	splash10-014j-1009000000-bc6ba73e70d945d1c501	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4a-Formyl-5a-cholesta-8,24-dien-3b-ol 10V, Negative-QTOF	splash10-03di-0002900000-95d3c4398bc09227534b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4a-Formyl-5a-cholesta-8,24-dien-3b-ol 20V, Negative-QTOF	splash10-03di-0004900000-c98c8264d3dd6835e79c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4a-Formyl-5a-cholesta-8,24-dien-3b-ol 40V, Negative-QTOF	splash10-0159-0019100000-a3895ad210c22f1b7d63	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4a-Formyl-5a-cholesta-8,24-dien-3b-ol 10V, Positive-QTOF	splash10-0292-0009300000-ecb691ddce41800f43f6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4a-Formyl-5a-cholesta-8,24-dien-3b-ol 20V, Positive-QTOF	splash10-02ha-2059200000-093af1c233466ad39e09	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4a-Formyl-5a-cholesta-8,24-dien-3b-ol 40V, Positive-QTOF	splash10-053r-9112000000-1a100099a6633e4e1e14	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB022489

KNApSAcK ID

Not Available

Chemspider ID

570845

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6079

PubChem Compound

656456

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

Not Available

Showing metabocard for 4a-Formyl-5a-cholesta-8,24-dien-3b-ol (HMDB0001203)

MOL for HMDB0001203 (4a-Formyl-5a-cholesta-8,24-dien-3b-ol)

3D MOL for HMDB0001203 (4a-Formyl-5a-cholesta-8,24-dien-3b-ol)

3D SDF for HMDB0001203 (4a-Formyl-5a-cholesta-8,24-dien-3b-ol)

3D-SDF for HMDB0001203 (4a-Formyl-5a-cholesta-8,24-dien-3b-ol)

PDB for HMDB0001203 (4a-Formyl-5a-cholesta-8,24-dien-3b-ol)

3D PDB for HMDB0001203 (4a-Formyl-5a-cholesta-8,24-dien-3b-ol)

SMILES for HMDB0001203 (4a-Formyl-5a-cholesta-8,24-dien-3b-ol)

INCHI for HMDB0001203 (4a-Formyl-5a-cholesta-8,24-dien-3b-ol)

Structure for HMDB0001203 (4a-Formyl-5a-cholesta-8,24-dien-3b-ol)

3D Structure for HMDB0001203 (4a-Formyl-5a-cholesta-8,24-dien-3b-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra