Marvin  09110814512D          

 32 35  0  0  1  0            999 V2000
   -3.4228   -0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1454   -0.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1454   -1.6535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7235   -1.6535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0086   -2.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782   -1.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782   -0.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0086   -0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235   -0.8144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0086    0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782    0.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789    0.3900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5789   -0.4181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2058   -0.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721   -0.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    0.6464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5789    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235   -0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789   -1.2495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285    1.0505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7256   -2.4322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8782   -2.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348    1.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493    1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637    1.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637    0.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7782    1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203    1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    1.4934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5086    1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4228   -2.0653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4228   -2.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0  0  0  0
 16 12  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  1  0  0  0
  7 13  1  0  0  0  0
 14 13  1  0  0  0  0
 13 19  1  6  0  0  0
 10  8  1  0  0  0  0
  9  8  1  0  0  0  0
  7  8  2  0  0  0  0
  6  7  1  0  0  0  0
  4  9  1  0  0  0  0
  9 18  1  1  0  0  0
  1  9  1  0  0  0  0
 15 16  1  0  0  0  0
 29 16  1  0  0  0  0
 16 20  1  6  0  0  0
 10 11  1  0  0  0  0
 15 14  1  0  0  0  0
  5  6  1  0  0  0  0
 31  4  1  0  0  0  0
  5  4  1  0  0  0  0
  2  1  1  0  0  0  0
  3 31  1  0  0  0  0
  3  2  1  0  0  0  0
  4 21  1  6  0  0  0
  3 22  1  1  0  0  0
 28 23  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 31 32  1  6  0  0  0
M  END
> <ID>
CHEBI:1949

> <NAME>
4alpha-methylzymosterol

> <DEFINITION>
A 3β-sterol that is  zymosterol substituted by a 4α-methyl group.

> <STAR>
3

> <SYNONYM>
4alpha-Methylzymosterol; 4-alpha-methylzymosterol; (3beta,4alpha,5alpha)-4-methylcholesta-8,24-dien-3-ol

> <IUPAC_NAME>
4alpha-methyl-5alpha-cholesta-8,24-dien-3beta-ol

> <FORMULA>
C28H46O

> <MASS>
398.66424

> <MONOISOTOPIC_MASS>
398.35487

> <CHARGE>
0

> <SMILES>
[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)[C@H]2C

> <INCHI>
InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24,26,29H,7,9-17H2,1-6H3/t19-,20+,22-,23+,24+,26+,27-,28+/m1/s1

> <INCHIKEY>
FOUJWBXBKVVHCJ-YIJYGBTNSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2479857

> <REAXYS_REGISTRY_NUMBER>
2479857

> <KEGG_COMPOUND_ACCESSION>
C05103

> <METACYC_ACCESSION>
4-METHYL-824-CHOLESTADIENOL

> <YMDB_ACCESSION>
YMDB00611

> <PUBMED_CITATION>
1154452; 1449509; 356938

$$$$