ChEBI
  Marvin  03050816122D          

 32 35  0  0  1  0            999 V2000
    9.9733    0.1502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9733   -0.6570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5451   -0.6570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2748   -1.0606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8388   -1.0606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7573    0.3986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2748    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5451    0.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7573   -0.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2307   -0.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2748   -1.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8388   -1.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5451   -2.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7573    1.2524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9733    0.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8382   -0.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1325   -0.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1932    1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4869    1.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1325   -2.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0044    1.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4106   -1.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4106   -1.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9811   -1.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2825   -0.2379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5451   -1.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4791    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6214    1.3066    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.6214    0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3277    1.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7771   -2.2776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8995    1.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  1  0  0  0
  4  2  1  0  0  0  0
  2  9  1  0  0  0  0
  2 24  1  6  0  0  0
  3  8  1  0  0  0  0
  5  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  1  6  0  0  0
  4 11  1  0  0  0  0
  4 25  1  1  0  0  0
 12  5  1  0  0  0  0
  5 16  1  1  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 27  1  6  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 13  1  0  0  0  0
 12 20  2  0  0  0  0
 12 13  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  6  0  0  0
 22 17  1  0  0  0  0
 19 18  1  0  0  0  0
 32 18  1  0  0  0  0
 23 20  1  0  0  0  0
 23 22  1  0  0  0  0
 23 31  2  0  0  0  0
 28 32  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  1  0  0  0  0
M  END
> <ID>
CHEBI:16175

> <NAME>
cholest-4-en-3-one

> <DEFINITION>
A cholestanoid that is cholest-4-ene substituted by an oxo group at position 3.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:3657; CHEBI:13979; CHEBI:23171; CHEBI:86563

> <SYNONYM>
Cholestenone; cholest-4-en-3-one; Cholest-4-en-3-one; 4-Cholesten-3-one; 4-cholesten-3-one

> <IUPAC_NAME>
cholest-4-en-3-one

> <FORMULA>
C27H44O

> <MASS>
384.63766

> <MONOISOTOPIC_MASS>
384.33922

> <CHARGE>
0

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C

> <INCHI>
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1

> <INCHIKEY>
NYOXRYYXRWJDKP-GYKMGIIDSA-N

> <CAS_REGISTRY_NUMBER>
601-57-0

> <KEGG_COMPOUND_ACCESSION>
C00599

> <KNAPSACK_ACCESSION>
C00036093

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMST01010015

> <METACYC_ACCESSION>
CPD-323

> <NIST_CHEMISTRY_WEBBOOK>
601-57-0

> <PDBECHEM_ACCESSION>
K2B

> <PUBMED_CITATION>
10566877; 11958788; 12036855; 12777473; 12943786; 14597406; 17496168; 20671299; 24465993; 24565079; 24927729; 29201491; 29413944; 29573289; 31477154; 6892636

$$$$