Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0103270003
Common Name(+)-aristolochene (W)
Systematic Name(4S,4aR,6S)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-
octahydronaphthalene 7βH-eremophila-9,11-diene
Synonyms(+)-Aristolochene;(+)-aristolochene;(1S,7S,8aR)-aristolochene; Aristolochene
Exact Mass
204.1878 (neutral)    Calculate m/z:
FormulaC15H24
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Aristolane sesquiterpenoids [PR010327]
PubChem CID656496
KEGG IDC02004
CHEBI ID43445
InChIKeyYONHOSLUBQJXPR-KCQAQPDRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15+/m0/s1
Click to highlight InChI
SMILES
C1[C@H](C)[C@]2(C[C@@H](C(C)=C)CC=C2CC1)C
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms15Rings2Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
238.06Topological Polar
Surface Area
0.00Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
0
 logP4.73Molar
Refractivity
66.74