Mrv0541 01121511092D          

 16 15  0  0  0  0            999 V2000
    8.3804   -5.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0878   -5.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7952   -5.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5026   -5.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2100   -5.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9174   -5.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5965   -5.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -5.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0396   -5.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7471   -5.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4545   -5.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1619   -5.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730   -5.7016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7952   -4.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5965   -4.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4545   -4.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 13  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
 14  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 15  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 16 11  1  0  0  0  0
M  END
> <ID>
CHEBI:84239

> <NAME>
3,7,11-trimethyldodecan-1-ol

> <DEFINITION>
A fatty alcohol that is 1-dodecanol substituted by methyl groups at positions 3, 7 and 11. Metabolite observed in cancer metabolism.

> <STAR>
3

> <SYNONYM>
Hexahydrofarnesol

> <IUPAC_NAME>
3,7,11-trimethyldodecan-1-ol

> <FORMULA>
C15H32O

> <MASS>
228.41400

> <MONOISOTOPIC_MASS>
228.24532

> <CHARGE>
0

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCO

> <INCHI>
InChI=1S/C15H32O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h13-16H,5-12H2,1-4H3

> <INCHIKEY>
HDPUXESLSOZSIB-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
6750-34-1

> <REAXYS_REGISTRY_NUMBER>
1700699

> <CHEMIDPLUS>
6750-34-1

> <PUBMED_CITATION>
25518943

$$$$