Ketcher 05282116592D 1   1.00000     0.00000     0

 30 29  0     0  0            999 V2000
    7.0643   -4.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9173   -4.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7704   -4.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6234   -4.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4765   -4.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3295   -4.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1826   -4.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0356   -4.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8887   -4.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7417   -4.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5948   -4.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5135   -4.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3666   -4.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2196   -4.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0727   -4.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9257   -4.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7788   -4.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6318   -4.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4849   -4.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3379   -4.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1909   -4.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440   -4.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8970   -4.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7502   -4.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9173   -5.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3295   -5.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7417   -5.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0727   -3.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4849   -3.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8970   -3.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
 25  2  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  5  1  0     0  0
  7  6  2  0     0  0
 26  6  1  0     0  0
  8  7  1  0     0  0
  9  8  1  0     0  0
 10  9  1  0     0  0
 11 10  2  0     0  0
 27 10  1  0     0  0
 12 11  1  0     0  0
 13 12  1  0     0  0
 14 13  1  0     0  0
 15 14  2  0     0  0
 16 15  1  0     0  0
 28 15  1  0     0  0
 17 16  1  0     0  0
 18 17  1  0     0  0
 19 18  2  0     0  0
 20 19  1  0     0  0
 29 19  1  0     0  0
 21 20  1  0     0  0
 22 21  1  0     0  0
 23 22  2  0     0  0
 24 23  1  0     0  0
 30 23  1  0     0  0
M  END
> <ID>
CHEBI:15440

> <NAME>
squalene

> <DEFINITION>
A triterpene consisting of 2,6,10,15,19,23-hexamethyltetracosane having six double bonds at the 2-, 6-, 10-, 14-, 18- and 22-positions with (all-E)-configuration.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:10843; CHEBI:9245; CHEBI:10795; CHEBI:15104; CHEBI:26746

> <SYNONYM>
Supraene; squalene; Squalene; Spinacene; (all-E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene

> <IUPAC_NAME>
(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene

> <FORMULA>
C30H50

> <MASS>
410.730

> <MONOISOTOPIC_MASS>
410.39125

> <CHARGE>
0

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(C)C

> <INCHI>
InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+

> <INCHIKEY>
YYGNTYWPHWGJRM-AAJYLUCBSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1728920

> <CAS_REGISTRY_NUMBER>
111-02-4

> <CHEMIDPLUS>
111-02-4

> <KEGG_COMPOUND_ACCESSION>
C00751

> <KNAPSACK_ACCESSION>
C00003755

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPR0106010002

> <METACYC_ACCESSION>
SQUALENE

> <NIST_CHEMISTRY_WEBBOOK>
111-02-4

> <PDBECHEM_ACCESSION>
SQL

> <WIKIPEDIA_ACCESSION>
Squalene

> <PUBMED_CITATION>
16341241; 23625688; 24362891; 25286851; 25286853; 25987292

$$$$