Marvin  03120620582D          

 32 35  0  0  1  0            999 V2000
   -2.1733   -0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959   -0.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959   -1.6509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1733   -2.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736   -1.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587   -2.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736   -0.8118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7587    0.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279    0.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718    0.3930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6718   -0.4151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4565   -0.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228   -0.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565    0.6494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6718    1.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736   -0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718   -1.2469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796    1.0539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291   -2.0818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587   -0.4151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7587   -1.2405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    1.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279   -0.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279   -1.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3144    1.4968    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3144    0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710    1.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565    1.4968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0289    1.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5999    1.9093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5999    2.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 14 10  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  1  0  0  0
 23 11  1  0  0  0  0
 12 11  1  0  0  0  0
 11 17  1  6  0  0  0
  8 20  1  0  0  0  0
  7 20  1  0  0  0  0
 23 20  1  0  0  0  0
 24 23  2  0  0  0  0
  5  7  1  0  0  0  0
  7 16  1  1  0  0  0
  1  7  1  0  0  0  0
 13 14  1  0  0  0  0
 29 14  1  0  0  0  0
 14 18  1  6  0  0  0
  8  9  1  0  0  0  0
 13 12  1  0  0  0  0
  6 24  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  2  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  3  2  1  0  0  0  0
  3 19  1  1  0  0  0
 20 21  1  6  0  0  0
 29 22  1  6  0  0  0
 28 25  2  0  0  0  0
 31 25  1  0  0  0  0
 26 31  1  0  0  0  0
 27 26  1  0  0  0  0
 30 26  1  0  0  0  0
 28 29  1  0  0  0  0
 31 32  1  6  0  0  0
M  END
> <ID>
CHEBI:16933

> <NAME>
ergosterol

> <DEFINITION>
A phytosterol consisting of ergostane having double bonds at the 5,6-, 7,8- and 22,23-positions as well as a 3β-hydroxy group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:42264; CHEBI:4825; CHEBI:14214; CHEBI:23942

> <SYNONYM>
Provitamin D2; ergosterol; ERGOSTEROL; Ergosterol; (22E,24S)-24-methylcholesta-5,7,22-trien-3beta-ol

> <IUPAC_NAME>
(22E)-ergosta-5,7,22-trien-3beta-ol

> <FORMULA>
C28H44O

> <MASS>
396.64836

> <MONOISOTOPIC_MASS>
396.33922

> <CHARGE>
0

> <SMILES>
[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\C=C\[C@H](C)C(C)C

> <INCHI>
InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1

> <INCHIKEY>
DNVPQKQSNYMLRS-APGDWVJJSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2338604

> <CAS_REGISTRY_NUMBER>
57-87-4

> <REAXYS_REGISTRY_NUMBER>
2338604

> <CHEMIDPLUS>
57-87-4

> <DRUGBANK_ACCESSION>
DB04038

> <KEGG_COMPOUND_ACCESSION>
C01694

> <KNAPSACK_ACCESSION>
C00023755

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMST01030093

> <NIST_CHEMISTRY_WEBBOOK>
57-87-4

> <PDBECHEM_ACCESSION>
ERG

$$$$