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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-04-06 16:20:22 UTC

Update Date

2022-03-07 02:51:21 UTC

HMDB ID

HMDB0012169

Secondary Accession Numbers

HMDB12169

Metabolite Identification

Common Name

4alpha-Formyl-5alpha-cholesta-8-en-3beta-ol

Description

4alpha-formyl-5alpha-cholesta-8-en-3beta-ol is a 3-beta-hydroxysterol that is an intermediate in cholesterol biosynthesis II (via 24,25-dihydrolanosterol). It is a substrate for C-4 methyl sterol oxidase (SC4MOL) and can be generated from the enzymatic oxidation of 4alpha-hydroxymethyl-5alpha-cholesta-8-en-3beta-ol or from the enzymatic reduction of 4alpha-carboxy-5alpha-cholesta-8-en-3beta-ol. The sequence of reactions and the types of intermediates in cholesterol biosynthesis II (via 24,25-dihydrolanosterol) may vary. Alternate routes exist because reduction of the carbon 24,25 double bond on the hydrocarbon side chain of the sterol ring structure by sterol delta24-reductase can occur at multiple points in the pathway, giving rise to different intermediates. These intermediates, with or without a double bond in the hydrocarbon side chain, can serve as substrates for the other enzymes in the pathway.

Structure

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

  Mrv0541 02241203482D          

 30 33  0  0  1  0            999 V2000
   21.2439  -11.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1820  -12.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1669  -10.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8238  -11.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5359  -12.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0779  -11.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8848  -11.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5259  -10.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9648  -14.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9489  -12.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4639  -13.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2504  -14.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2504  -12.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1069  -13.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9648  -11.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8214  -12.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4369  -11.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7189  -10.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9648  -13.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4639  -11.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6793  -12.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2504  -12.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5359  -14.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1069  -14.0724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8214  -15.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6793  -12.0099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5359  -13.2474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8214  -14.4849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3925  -14.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1069  -15.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
 26  4  1  1  0  0  0
 27  5  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 11  1  0  0  0  0
 11 21  1  0  0  0  0
 12 23  1  0  0  0  0
 13 22  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 26  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  1  0  0  0
 24 28  1  0  0  0  0
 28 25  1  6  0  0  0
 25 30  2  0  0  0  0
M  END

HMDB0012169
     RDKit          3D
4alpha-Formyl-5alpha-cholesta-8-en-3beta-ol
 76 79  0  0  0  0  0  0  0  0999 V2000
    6.8108    1.9305   -1.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0467    1.0067   -0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0428    0.5355    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4927   -0.1018   -1.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7065   -1.1301   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113   -0.4506   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848   -1.4624    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317   -2.0762    1.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917   -0.8573    1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6651   -1.8723    2.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -1.2493    2.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4949   -0.1869    0.4730 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8979    1.2202    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183    0.1957   -1.0332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0379    0.4611   -2.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2879   -1.0983   -1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4410    0.1546   -0.7432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0500    1.0024   -1.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5965    1.0030    0.1547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4539    0.5064    1.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9729    1.0442    2.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2913    1.3489   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6501    1.6144    1.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3123   -0.5348    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3499   -0.5706   -1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9457    0.0471   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9246    0.3412    0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827   -2.2575    0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049   -2.5912    2.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2196   -2.8461    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3654   -1.3262    2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283   -0.1072    2.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546   -2.8230    1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1408   -2.0063    3.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171   -1.9372    1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8902   -1.0488    3.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2323    0.8100    2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129   -1.2809   -1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7595   -2.2172   -0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713   -0.5022   -1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5218   -2.0238   -0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728    1.2681   -1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046    1.9127    0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8014    1.4850    0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7143    1.2434   -2.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0143    0.9289   -2.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0979   -0.4333   -3.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8140   -1.7334   -1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1148   -1.6522   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2313   -1.9183   -1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9131   -0.8957   -2.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3045   -0.2118   -0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6959    1.9247   -1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1082    3.0526    0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505    2.4114    1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502    1.3273    2.2520 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  1  0
 16 17  1  0
 17 18  1  6
 14 19  1  0
 19 20  1  6
 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
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
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 25 70  1  1
 26 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
M  END

  Mrv0541 02241203482D          

 30 33  0  0  1  0            999 V2000
   21.2439  -11.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1820  -12.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1669  -10.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8238  -11.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5359  -12.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0779  -11.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8848  -11.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5259  -10.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9648  -14.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9489  -12.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4639  -13.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2504  -14.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2504  -12.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1069  -13.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9648  -11.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8214  -12.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9648  -13.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4639  -11.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5359  -14.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1069  -14.0724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8214  -15.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6793  -12.0099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5359  -13.2474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8214  -14.4849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3925  -14.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1069  -15.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
 26  4  1  1  0  0  0
 27  5  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 11  1  0  0  0  0
 11 21  1  0  0  0  0
 12 23  1  0  0  0  0
 13 22  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 26  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  1  0  0  0
 24 28  1  0  0  0  0
 28 25  1  6  0  0  0
 25 30  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012169

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C=O)C1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O2/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/h17-19,21-24,26,30H,6-16H2,1-5H3/t19?,21-,22?,23?,24?,26-,27+,28-/m0/s1

> <INCHI_KEY>
MHYWFGFPMGLYBL-GYISYUOESA-N

> <FORMULA>
C28H46O2

> <MOLECULAR_WEIGHT>
414.6636

> <EXACT_MASS>
414.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
52.32165246026051

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.02

> <JCHEM_LOGP>
6.289266927

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <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>
125.51039999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.00e-04 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0012169
     RDKit          3D
4alpha-Formyl-5alpha-cholesta-8-en-3beta-ol
 76 79  0  0  0  0  0  0  0  0999 V2000
    6.8108    1.9305   -1.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0467    1.0067   -0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0428    0.5355    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4927   -0.1018   -1.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7065   -1.1301   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113   -0.4506   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848   -1.4624    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317   -2.0762    1.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917   -0.8573    1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6651   -1.8723    2.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -1.2493    2.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544    0.0378    1.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664    0.4881    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695   -0.1138   -0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4134   -1.2123   -0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0447   -1.0045   -0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4949   -0.1869    0.4730 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8979    1.2202    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183    0.1957   -1.0332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0379    0.4611   -2.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2879   -1.0983   -1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7321   -0.9519   -1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4410    0.1546   -0.7432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0500    1.0024   -1.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5965    1.0030    0.1547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4539    0.5064    1.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9729    1.0442    2.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2913    1.3489   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750    2.3016    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501    1.6144    1.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3752    1.3112   -2.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1262    2.5695   -2.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5756    2.5116   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2456    1.6410   -0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6294    0.6521    1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9873    1.1255    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3123   -0.5348    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3499   -0.5706   -1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664    0.3603   -2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3609   -1.9011   -1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557   -1.5877    0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9457    0.0471   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9246    0.3412    0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827   -2.2575    0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049   -2.5912    2.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2196   -2.8461    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3654   -1.3262    2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283   -0.1072    2.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546   -2.8230    1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1408   -2.0063    3.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171   -1.9372    1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8902   -1.0488    3.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2323    0.8100    2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129   -1.2809   -1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7595   -2.2172   -0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713   -0.5022   -1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5218   -2.0238   -0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728    1.2681   -1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046    1.9127    0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8014    1.4850    0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7143    1.2434   -2.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0143    0.9289   -2.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0979   -0.4333   -3.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8140   -1.7334   -1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1148   -1.6522   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2313   -1.9183   -1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9131   -0.8957   -2.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3045   -0.2118   -0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6959    1.9247   -1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1400    1.9937    0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8720   -0.3803    1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6142    1.9536   -1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7817    2.8326   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1082    3.0526    0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505    2.4114    1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502    1.3273    2.2520 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  1  0
 16 17  1  0
 17 18  1  6
 14 19  1  0
 19 20  1  6
 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
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  1
 24 69  1  0
 25 70  1  1
 26 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      39.655 -21.806   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      37.673 -23.591   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.045 -19.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.404 -20.902   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.134 -23.188   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      35.612 -21.302   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      37.118 -20.982   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      34.582 -20.158   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.801 -26.268   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.505 -23.188   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.599 -24.434   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.467 -27.038   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.467 -22.418   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.466 -24.728   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.801 -21.648   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.800 -23.958   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.149 -22.127   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      33.075 -20.478   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.801 -24.728   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.599 -21.942   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      31.135 -23.958   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.467 -23.958   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      27.134 -26.268   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.466 -26.268   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.800 -28.578   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      31.135 -22.418   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.134 -24.728   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.800 -27.038   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      23.133 -27.038   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      24.466 -29.348   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6    7    8                                                       
CONECT    7    6   17                                                       
CONECT    8    6   18                                                       
CONECT    9   19   12                                                       
CONECT   10   20   11                                                       
CONECT   11   10   21                                                       
CONECT   12    9   23                                                       
CONECT   13   22   15                                                       
CONECT   14   16   24                                                       
CONECT   15   13   26                                                       
CONECT   16   14   27                                                       
CONECT   17    1    2    7                                                  
CONECT   18    3    8   20                                                  
CONECT   19    9   21   22                                                  
CONECT   20   10   18   26                                                  
CONECT   21   11   19   26                                                  
CONECT   22   13   19   27                                                  
CONECT   23   12   27   28                                                  
CONECT   24   14   29   28                                                  
CONECT   25   28   30                                                       
CONECT   26    4   15   20   21                                             
CONECT   27    5   16   22   23                                             
CONECT   28   23   24   25                                                  
CONECT   29   24                                                            
CONECT   30   25                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0012169
HETATM    1  C1  UNL     1       6.811   1.931  -1.581  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.047   1.007  -0.621  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.043   0.535   0.407  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.493  -0.102  -1.451  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.707  -1.130  -0.715  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.511  -0.451  -0.044  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.685  -1.462   0.710  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.632  -2.076   1.734  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.492  -0.857   1.361  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.665  -1.872   2.115  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.706  -1.249   2.199  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.654   0.038   1.478  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.866   0.488   0.814  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.269  -0.114  -0.285  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.413  -1.212  -0.846  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.045  -1.004  -0.690  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.495  -0.187   0.473  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.898   1.220   0.053  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.518   0.196  -1.033  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.038   0.461  -2.474  1.00  0.00           C  
HETATM   21  C21 UNL     1      -4.288  -1.098  -1.094  1.00  0.00           C  
HETATM   22  C22 UNL     1      -5.732  -0.952  -1.427  1.00  0.00           C  
HETATM   23  C23 UNL     1      -6.441   0.155  -0.743  1.00  0.00           C  
HETATM   24  O1  UNL     1      -7.050   1.002  -1.697  1.00  0.00           O  
HETATM   25  C24 UNL     1      -5.596   1.003   0.155  1.00  0.00           C  
HETATM   26  C25 UNL     1      -5.454   0.506   1.525  1.00  0.00           C  
HETATM   27  O2  UNL     1      -5.973   1.044   2.515  1.00  0.00           O  
HETATM   28  C26 UNL     1      -4.291   1.349  -0.526  1.00  0.00           C  
HETATM   29  C27 UNL     1      -3.475   2.302   0.294  1.00  0.00           C  
HETATM   30  C28 UNL     1      -2.650   1.614   1.353  1.00  0.00           C  
HETATM   31  H1  UNL     1       7.375   1.311  -2.314  1.00  0.00           H  
HETATM   32  H2  UNL     1       6.126   2.570  -2.155  1.00  0.00           H  
HETATM   33  H3  UNL     1       7.576   2.512  -1.011  1.00  0.00           H  
HETATM   34  H4  UNL     1       5.246   1.641  -0.198  1.00  0.00           H  
HETATM   35  H5  UNL     1       6.629   0.652   1.441  1.00  0.00           H  
HETATM   36  H6  UNL     1       7.987   1.126   0.385  1.00  0.00           H  
HETATM   37  H7  UNL     1       7.312  -0.535   0.258  1.00  0.00           H  
HETATM   38  H8  UNL     1       6.350  -0.571  -1.996  1.00  0.00           H  
HETATM   39  H9  UNL     1       4.866   0.360  -2.250  1.00  0.00           H  
HETATM   40  H10 UNL     1       4.361  -1.901  -1.401  1.00  0.00           H  
HETATM   41  H11 UNL     1       5.356  -1.588   0.058  1.00  0.00           H  
HETATM   42  H12 UNL     1       2.946   0.047  -0.865  1.00  0.00           H  
HETATM   43  H13 UNL     1       3.925   0.341   0.606  1.00  0.00           H  
HETATM   44  H14 UNL     1       2.383  -2.258   0.029  1.00  0.00           H  
HETATM   45  H15 UNL     1       3.105  -2.591   2.546  1.00  0.00           H  
HETATM   46  H16 UNL     1       4.220  -2.846   1.191  1.00  0.00           H  
HETATM   47  H17 UNL     1       4.365  -1.326   2.100  1.00  0.00           H  
HETATM   48  H18 UNL     1       1.828  -0.107   2.118  1.00  0.00           H  
HETATM   49  H19 UNL     1       0.555  -2.823   1.556  1.00  0.00           H  
HETATM   50  H20 UNL     1       1.141  -2.006   3.114  1.00  0.00           H  
HETATM   51  H21 UNL     1      -1.517  -1.937   1.904  1.00  0.00           H  
HETATM   52  H22 UNL     1      -0.890  -1.049   3.296  1.00  0.00           H  
HETATM   53  H23 UNL     1      -0.232   0.810   2.188  1.00  0.00           H  
HETATM   54  H24 UNL     1      -1.613  -1.281  -1.953  1.00  0.00           H  
HETATM   55  H25 UNL     1      -1.759  -2.217  -0.464  1.00  0.00           H  
HETATM   56  H26 UNL     1       0.471  -0.502  -1.610  1.00  0.00           H  
HETATM   57  H27 UNL     1       0.522  -2.024  -0.716  1.00  0.00           H  
HETATM   58  H28 UNL     1       0.973   1.268  -1.052  1.00  0.00           H  
HETATM   59  H29 UNL     1       0.105   1.913   0.423  1.00  0.00           H  
HETATM   60  H30 UNL     1       1.801   1.485   0.605  1.00  0.00           H  
HETATM   61  H31 UNL     1      -3.714   1.243  -2.876  1.00  0.00           H  
HETATM   62  H32 UNL     1      -2.014   0.929  -2.459  1.00  0.00           H  
HETATM   63  H33 UNL     1      -3.098  -0.433  -3.094  1.00  0.00           H  
HETATM   64  H34 UNL     1      -3.814  -1.733  -1.870  1.00  0.00           H  
HETATM   65  H35 UNL     1      -4.115  -1.652  -0.134  1.00  0.00           H  
HETATM   66  H36 UNL     1      -6.231  -1.918  -1.117  1.00  0.00           H  
HETATM   67  H37 UNL     1      -5.913  -0.896  -2.525  1.00  0.00           H  
HETATM   68  H38 UNL     1      -7.305  -0.212  -0.115  1.00  0.00           H  
HETATM   69  H39 UNL     1      -6.696   1.925  -1.630  1.00  0.00           H  
HETATM   70  H40 UNL     1      -6.140   1.994   0.242  1.00  0.00           H  
HETATM   71  H41 UNL     1      -4.872  -0.380   1.749  1.00  0.00           H  
HETATM   72  H42 UNL     1      -4.614   1.954  -1.432  1.00  0.00           H  
HETATM   73  H43 UNL     1      -2.782   2.833  -0.391  1.00  0.00           H  
HETATM   74  H44 UNL     1      -4.108   3.053   0.790  1.00  0.00           H  
HETATM   75  H45 UNL     1      -1.950   2.411   1.749  1.00  0.00           H  
HETATM   76  H46 UNL     1      -3.250   1.327   2.252  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4   34
CONECT    3   35   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8    9   44
CONECT    8   45   46   47
CONECT    9   10   17   48
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   17   53
CONECT   13   14   14   30
CONECT   14   15   19
CONECT   15   16   54   55
CONECT   16   17   56   57
CONECT   17   18
CONECT   18   58   59   60
CONECT   19   20   21   28
CONECT   20   61   62   63
CONECT   21   22   64   65
CONECT   22   23   66   67
CONECT   23   24   25   68
CONECT   24   69
CONECT   25   26   28   70
CONECT   26   27   27   71
CONECT   28   29   72
CONECT   29   30   73   74
CONECT   30   75   76
END

HMDB0012169
     RDKit          3D
4alpha-Formyl-5alpha-cholesta-8-en-3beta-ol
 76 79  0  0  0  0  0  0  0  0999 V2000
    6.8108    1.9305   -1.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0467    1.0067   -0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0428    0.5355    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4927   -0.1018   -1.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7065   -1.1301   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113   -0.4506   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848   -1.4624    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317   -2.0762    1.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917   -0.8573    1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6651   -1.8723    2.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -1.2493    2.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544    0.0378    1.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664    0.4881    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695   -0.1138   -0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4134   -1.2123   -0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0447   -1.0045   -0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4949   -0.1869    0.4730 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8979    1.2202    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183    0.1957   -1.0332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0379    0.4611   -2.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2879   -1.0983   -1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7321   -0.9519   -1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4410    0.1546   -0.7432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0500    1.0024   -1.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5965    1.0030    0.1547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4539    0.5064    1.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9729    1.0442    2.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2913    1.3489   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750    2.3016    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501    1.6144    1.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3752    1.3112   -2.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1262    2.5695   -2.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5756    2.5116   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2456    1.6410   -0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6294    0.6521    1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9873    1.1255    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3123   -0.5348    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3499   -0.5706   -1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664    0.3603   -2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3609   -1.9011   -1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557   -1.5877    0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9457    0.0471   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9246    0.3412    0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827   -2.2575    0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049   -2.5912    2.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2196   -2.8461    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3654   -1.3262    2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283   -0.1072    2.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546   -2.8230    1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1408   -2.0063    3.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171   -1.9372    1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8902   -1.0488    3.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2323    0.8100    2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129   -1.2809   -1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7595   -2.2172   -0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713   -0.5022   -1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5218   -2.0238   -0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728    1.2681   -1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046    1.9127    0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8014    1.4850    0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7143    1.2434   -2.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0143    0.9289   -2.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0979   -0.4333   -3.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8140   -1.7334   -1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1148   -1.6522   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2313   -1.9183   -1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9131   -0.8957   -2.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3045   -0.2118   -0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6959    1.9247   -1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1400    1.9937    0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8720   -0.3803    1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6142    1.9536   -1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7817    2.8326   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1082    3.0526    0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505    2.4114    1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502    1.3273    2.2520 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  1  0
 16 17  1  0
 17 18  1  6
 14 19  1  0
 19 20  1  6
 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
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
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 11 51  1  0
 11 52  1  0
 12 53  1  0
 15 54  1  0
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 20 63  1  0
 21 64  1  0
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 22 66  1  0
 22 67  1  0
 23 68  1  1
 24 69  1  0
 25 70  1  1
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 28 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4a-Formyl-5a-cholesta-8-en-3b-ol	Generator
4Α-formyl-5α-cholesta-8-en-3β-ol	Generator
4a-Formyl-5a-cholesta-8-en-3beta-ol	HMDB
4alpha-Formyl-5alpha-cholesta-8-en-3b-ol	HMDB

Chemical Formula

C₂₈H₄₆O₂

Average Molecular Weight

414.6636

Monoisotopic Molecular Weight

414.349780716

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C=O)C1CC3

InChI Identifier

InChI=1S/C28H46O2/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/h17-19,21-24,26,30H,6-16H2,1-5H3/t19?,21-,22?,23?,24?,26-,27+,28-/m0/s1

InChI Key

MHYWFGFPMGLYBL-GYISYUOESA-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
3-beta-hydroxysteroid
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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0012169)
Membrane (HMDB: HMDB0012169)

Source

Exogenous

Exogenous (HMDB: HMDB0012169)

Food

Animal origin

Poultry

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)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

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)

Equine

Horse (FooDB: FOOD00378)

Endogenous

Endogenous (HMDB: HMDB0012169)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Kandutsch-Russell Pathway (Cholesterol Biosynthesis) (PathBank: SMP0121060)

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	0.0009 g/L	ALOGPS
logP	6.02	ALOGPS
logP	6.29	ChemAxon
logS	-5.7	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	6	ChemAxon
Refractivity	125.51 m³·mol⁻¹	ChemAxon
Polarizability	52.32 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	197.605	31661259
DarkChem	[M-H]-	190.655	31661259
DeepCCS	[M-2H]-	241.665	30932474
DeepCCS	[M+Na]+	217.09	30932474
AllCCS	[M+H]+	208.3	32859911
AllCCS	[M+H-H2O]+	206.3	32859911
AllCCS	[M+NH4]+	210.1	32859911
AllCCS	[M+Na]+	210.6	32859911
AllCCS	[M-H]-	205.7	32859911
AllCCS	[M+Na-2H]-	207.7	32859911
AllCCS	[M+HCOO]-	210.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4alpha-Formyl-5alpha-cholesta-8-en-3beta-ol	CC(C)CCCC(C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C=O)C1CC3	2694.8	Standard polar	33892256
4alpha-Formyl-5alpha-cholesta-8-en-3beta-ol	CC(C)CCCC(C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C=O)C1CC3	3415.1	Standard non polar	33892256
4alpha-Formyl-5alpha-cholesta-8-en-3beta-ol	CC(C)CCCC(C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C=O)C1CC3	3424.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4alpha-Formyl-5alpha-cholesta-8-en-3beta-ol,1TMS,isomer #1	CC(C)CCCC(C)C1CCC2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)[C@@H](C=O)C1CC3	3391.2	Semi standard non polar	33892256
4alpha-Formyl-5alpha-cholesta-8-en-3beta-ol,1TMS,isomer #2	CC(C)CCCC(C)C1CCC2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C(=CO[Si](C)(C)C)C1CC3	3362.4	Semi standard non polar	33892256
4alpha-Formyl-5alpha-cholesta-8-en-3beta-ol,2TMS,isomer #1	CC(C)CCCC(C)C1CCC2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)C(=CO[Si](C)(C)C)C1CC3	3408.9	Semi standard non polar	33892256
4alpha-Formyl-5alpha-cholesta-8-en-3beta-ol,2TMS,isomer #1	CC(C)CCCC(C)C1CCC2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)C(=CO[Si](C)(C)C)C1CC3	3354.9	Standard non polar	33892256
4alpha-Formyl-5alpha-cholesta-8-en-3beta-ol,2TMS,isomer #1	CC(C)CCCC(C)C1CCC2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)C(=CO[Si](C)(C)C)C1CC3	3580.6	Standard polar	33892256
4alpha-Formyl-5alpha-cholesta-8-en-3beta-ol,1TBDMS,isomer #1	CC(C)CCCC(C)C1CCC2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C=O)C1CC3	3621.9	Semi standard non polar	33892256
4alpha-Formyl-5alpha-cholesta-8-en-3beta-ol,1TBDMS,isomer #2	CC(C)CCCC(C)C1CCC2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C(=CO[Si](C)(C)C(C)(C)C)C1CC3	3600.9	Semi standard non polar	33892256
4alpha-Formyl-5alpha-cholesta-8-en-3beta-ol,2TBDMS,isomer #1	CC(C)CCCC(C)C1CCC2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)C1CC3	3863.5	Semi standard non polar	33892256
4alpha-Formyl-5alpha-cholesta-8-en-3beta-ol,2TBDMS,isomer #1	CC(C)CCCC(C)C1CCC2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)C1CC3	3847.5	Standard non polar	33892256
4alpha-Formyl-5alpha-cholesta-8-en-3beta-ol,2TBDMS,isomer #1	CC(C)CCCC(C)C1CCC2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)C1CC3	3789.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4alpha-Formyl-5alpha-cholesta-8-en-3beta-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03ds-1009000000-6eb86c9a3034173c252f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4alpha-Formyl-5alpha-cholesta-8-en-3beta-ol GC-MS (1 TMS) - 70eV, Positive	splash10-0229-3005900000-bfdfcd101abbb675ff08	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4alpha-Formyl-5alpha-cholesta-8-en-3beta-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 - 4alpha-Formyl-5alpha-cholesta-8-en-3beta-ol 10V, Positive-QTOF	splash10-00kb-0009400000-7ec89c963d8bf4c4eeb3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-Formyl-5alpha-cholesta-8-en-3beta-ol 20V, Positive-QTOF	splash10-05ot-4129100000-fd56fb0aab18b84544ee	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-Formyl-5alpha-cholesta-8-en-3beta-ol 40V, Positive-QTOF	splash10-0ap3-5139000000-66a2587d60a6f3e846f8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-Formyl-5alpha-cholesta-8-en-3beta-ol 10V, Negative-QTOF	splash10-03di-0003900000-5d87f50095cc7fa132fa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-Formyl-5alpha-cholesta-8-en-3beta-ol 20V, Negative-QTOF	splash10-03di-0008900000-d532696886b27a754330	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-Formyl-5alpha-cholesta-8-en-3beta-ol 40V, Negative-QTOF	splash10-014j-1009000000-51cd56647cb59faff1f2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-Formyl-5alpha-cholesta-8-en-3beta-ol 10V, Positive-QTOF	splash10-014j-0009400000-15a572c1bb186f6c7ce5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-Formyl-5alpha-cholesta-8-en-3beta-ol 20V, Positive-QTOF	splash10-00ke-2039100000-2d308d8de7753eb2c6f3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-Formyl-5alpha-cholesta-8-en-3beta-ol 40V, Positive-QTOF	splash10-05ai-9002000000-00c8a2f323bada0235db	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-Formyl-5alpha-cholesta-8-en-3beta-ol 10V, Negative-QTOF	splash10-03di-0002900000-44587844a2c318dc9941	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-Formyl-5alpha-cholesta-8-en-3beta-ol 20V, Negative-QTOF	splash10-03di-0003900000-e02c42c72cf77c8a7ada	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-Formyl-5alpha-cholesta-8-en-3beta-ol 40V, Negative-QTOF	splash10-014r-0009000000-2258a326fe4c50d286bd	2021-09-24	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

FDB028823

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

25200885

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Dietschy JM, Turley SD: Thematic review series: brain Lipids. Cholesterol metabolism in the central nervous system during early development and in the mature animal. J Lipid Res. 2004 Aug;45(8):1375-97. [PubMed:15254070 ]
O'Byrne SM, Blaner WS: Retinol and retinyl esters: biochemistry and physiology. J Lipid Res. 2013 Jul;54(7):1731-43. doi: 10.1194/jlr.R037648. Epub 2013 Apr 26. [PubMed:23625372 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
Linda T. Welson (2006). Triglycerides and Cholesterol Research. Nova Science Publishers Inc..

Showing metabocard for 4alpha-Formyl-5alpha-cholesta-8-en-3beta-ol (HMDB0012169)

MOL for HMDB0012169 (4alpha-Formyl-5alpha-cholesta-8-en-3beta-ol)

3D MOL for HMDB0012169 (4alpha-Formyl-5alpha-cholesta-8-en-3beta-ol)

3D SDF for HMDB0012169 (4alpha-Formyl-5alpha-cholesta-8-en-3beta-ol)

3D-SDF for HMDB0012169 (4alpha-Formyl-5alpha-cholesta-8-en-3beta-ol)

PDB for HMDB0012169 (4alpha-Formyl-5alpha-cholesta-8-en-3beta-ol)

3D PDB for HMDB0012169 (4alpha-Formyl-5alpha-cholesta-8-en-3beta-ol)

SMILES for HMDB0012169 (4alpha-Formyl-5alpha-cholesta-8-en-3beta-ol)

INCHI for HMDB0012169 (4alpha-Formyl-5alpha-cholesta-8-en-3beta-ol)

Structure for HMDB0012169 (4alpha-Formyl-5alpha-cholesta-8-en-3beta-ol)

3D Structure for HMDB0012169 (4alpha-Formyl-5alpha-cholesta-8-en-3beta-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra