Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0103670001
Common Name(-)-Obtusadiene
Systematic Name(-)-10β-bormo-1,3,7(14)-chamigratrien-9α-ol
Synonyms-
Exact Mass
296.0776 (neutral)    Calculate m/z:
FormulaC15H21BrO
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Chamigrane sesquiterpenoids [PR010367]
PubChem Compound ID (CID)15599842
InChIKeyITZMWVKTANMHQA-YDHLFZDLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H21BrO/c1-10-5-7-15(8-6-10)11(2)9-12(17)13(16)14(15,3)4/h5-7,12-13,1
7H,2,8-9H2,1,3-4H3/t12-,13-,15-/m0/s1
SMILESCC1(C)[C@@H](Br)[C@@H](O)CC(=C)[C@@]21CC=C(C)C=C2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms17Rings2Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
263.49Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP4.56Molar
Refractivity
77.23    
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