ChEBI


 33 37  0  0  1  0  0  0  0  0  1 V2000
    8.8308   -6.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1136   -6.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5067   -6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1067   -5.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8377   -5.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1101   -7.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3998   -6.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2481   -6.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5377   -7.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5515   -4.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8239   -7.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3998   -7.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6860   -6.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -5.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6722   -6.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2343   -6.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6860   -7.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4033   -8.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9757   -5.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2550   -4.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6826   -5.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9722   -7.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9860   -4.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7067   -3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2791   -3.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4170   -4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1343   -3.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8446   -4.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446   -2.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5653   -3.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8343   -5.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5239   -5.8357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1193   -8.2713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
 12 17  1  0  0  0  0
 12 18  1  6  0  0  0
 14 19  1  0  0  0  0
 14 20  1  1  0  0  0
 15 21  1  0  0  0  0
 17 22  1  1  0  0  0
 19 23  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
  2  4  1  1  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 13 17  1  0  0  0  0
 19 21  1  0  0  0  0
  3 32  1  1  0  0  0
  6 33  1  6  0  0  0
M  END
> <ID>
CHEBI:16653

> <NAME>
cycloeucalenol

> <STAR>
3

> <SECONDARY_ID>
CHEBI:4000; CHEBI:14046; CHEBI:23458

> <SYNONYM>
cycloleucalenol; cycloeucalenol; Cycloeucalenol; 3beta,4alpha,5alpha-4,14-dimethyl-9,19-cycloergost-24(28)-en-3-ol

> <IUPAC_NAME>
4alpha,14-dimethyl-9beta,19-cyclo-5alpha-ergost-24(28)-en-3beta-ol

> <FORMULA>
C30H50O

> <MASS>
426.71740

> <MONOISOTOPIC_MASS>
426.38617

> <CHARGE>
0

> <SMILES>
[H][C@@]12CC[C@@]3([H])[C@]4(C)CC[C@H]([C@H](C)CCC(=C)C(C)C)[C@@]4(C)CC[C@]33C[C@]13CC[C@H](O)[C@H]2C

> <INCHI>
InChI=1S/C30H50O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-26,31H,3,8-18H2,1-2,4-7H3/t21-,22+,23-,24+,25+,26+,27-,28+,29-,30+/m1/s1

> <INCHIKEY>
HUNLTIZKNQDZEI-PGFZVWMDSA-N

> <CAS_REGISTRY_NUMBER>
469-39-6

> <KEGG_COMPOUND_ACCESSION>
C02141

> <KNAPSACK_ACCESSION>
C00007367

$$$$