Structure database (LMSD)

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LM IDLMPR0103450001
Common NamePatchoula-2,4-diene
Systematic Name-
Synonyms-
Exact Mass
202.1721 (neutral)    Calculate m/z:
FormulaC15H22
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Patchoulane sesquiterpenoids [PR010345]
PubChem CID42608161
InChIKeyDPHLFUXQEZYZAP-JMSVASOKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H22/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h7-8,11-12H,5-6,9H
2,1-4H3/t11-,12-,15+/m1/s1
SMILES[C@]123C(C)(C)[C@H](CC[C@H]1C)CC2=C(C)C=C3
StatusActive
ReferencesFraga, B. M. Natural sesquiterpenoids. Nat. Prod. Rep., 1999, 16, 21-38.
Calculated physicochemical properties (?):
 Heavy Atoms15Rings3Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
225.70Topological Polar
Surface Area
0.00Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
0
 logP4.34Molar
Refractivity
64.56