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CHEBI:7940 - patchouli alcohol

Default Structure
ChEBI IDCHEBI:7940
ChEBI Namepatchouli alcohol
Stars
DefinitionA carbotricyclic compound and sesquiterpenoid tertiary alcohol that is tricyclo[5.3.1.03,8]undecan-3-ol which is substituted at positions 2, 2, 6 and 8 by methyl groups (the 1R,3R,6S,7S,8S-diastereoisomer).
Last Modified3 August 2014
DownloadsMolfile
FormulaC15H26O
Net Charge0
Average Mass222.372
Monoisotopic Mass222.19837
SMILES[H][C@@]12CC[C@@]3(C)[C@@]([H])(C1)[C@@H](C)CC[C@@]3(O)C2(C)C
InChIInChI=1S/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m0/s1
InChIKeyGGHMUJBZYLPWFD-CUZKYEQNSA-N
ChEBI Ontology
Outgoing Relation(s)
patchouli alcohol (CHEBI:7940) is a carbotricyclic compound (CHEBI:38032)
patchouli alcohol (CHEBI:7940) is a sesquiterpenoid (CHEBI:26658)
patchouli alcohol (CHEBI:7940) is a tertiary alcohol (CHEBI:26878)
IUPAC Names 
(1R,4S,4aS,6R,8aS)-4,8a,9,9-tetramethyloctahydro-1,6-methanonaphthalen-1(2H)-ol
patchoulol
Synonyms  Source
[1R-(1α,4β,4aα,6β,8aα)]-octahydro-4,8a,9,9-tetramethyl-1,6-methano-1(2H)-naphtholNIST Chemistry WebBook
(−)-(1R,3R,6S,7S,8S)-2,2,6,8-tetramethyltricyclo[5.3.1.03,8]undecan-3-olChEBI
patchoulanolNIST Chemistry WebBook
(−)-patchouli alcoholChEBI
Patchouli alcoholKEGG COMPOUND
patchoulic alcoholNIST Chemistry WebBook
UniProt Name  Source
patchoulolUniProt
Manual XrefsDatabases
C00003168KNApSAcK
C09705KEGG COMPOUND
CPD-11399MetaCyc
Registry NumbersSources
Reaxys:5730219Reaxys
CAS:5986-55-0KEGG COMPOUND
CAS:5986-55-0ChemIDplus
CAS:5986-55-0NIST Chemistry WebBook
Citations