Marvin  10170717142D          

 31 34  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
    3.5999    1.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3144    1.4968    0.0000 C   0  0  0  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
 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
 30 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
 30 22  1  6  0  0  0
 29 25  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 31 27  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <ID>
CHEBI:27910

> <NAME>
7-dehydrodesmosterol

> <DEFINITION>
A 3β-sterol having the structure of desmosterol with an extra double bond at C-7—C-8.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:2257; CHEBI:20788

> <SYNONYM>
Cholesta-5,7,24-triene-3beta-ol; cholesta-5,7,24-trien-3beta-ol; 7-dehydrodesmosterol; 7-Dehydrodesmosterol; 24-dehydroprovitamin D3

> <IUPAC_NAME>
(3beta)-cholesta-5,7,24-trien-3-ol

> <FORMULA>
C27H42O

> <MASS>
382.62178

> <MONOISOTOPIC_MASS>
382.32357

> <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)CCC=C(C)C

> <INCHI>
InChI=1S/C27H42O/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/h7,9-10,19,21,23-25,28H,6,8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1

> <INCHIKEY>
RUSSPKPUXDSHNC-DDPQNLDTSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2569831

> <CAS_REGISTRY_NUMBER>
1715-86-2

> <CHEMIDPLUS>
1715-86-2

> <KEGG_COMPOUND_ACCESSION>
C05107

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMST01010121

$$$$