CHEBI:7940 - patchouli alcohol

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ChEBI Name patchouli alcohol ChEBI ID CHEBI:7940 Definition A 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). Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C15H26O Net Charge 0 Average Mass 222.36630 Monoisotopic Mass 222.19837 InChI InChI=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 InChIKey GGHMUJBZYLPWFD-CUZKYEQNSA-N SMILES [H][C@@]12CC[C@@]3(C)[C@@]([H])(C1)[C@@H](C)CC[C@@]3(O)C2(C)C ChEBI Ontology Outgoing 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 Sources (−)-(1R,3R,6S,7S,8S)-2,2,6,8-tetramethyltricyclo[5.3.1.03,8]undecan-3-ol ChEBI (−)-patchouli alcohol ChEBI (−)-patchoulol ChEBI [1R-(1α,4β,4aα,6β,8aα)]-octahydro-4,8a,9,9-tetramethyl-1,6-methano-1(2H)-naphthol NIST Chemistry WebBook patchoulanol NIST Chemistry WebBook Patchouli alcohol KEGG COMPOUND patchouli camphor ChEBI patchoulic alcohol NIST Chemistry WebBook patchoulol UniProt Manual Xrefs Databases C00003168 KNApSAcK C09705 KEGG COMPOUND CPD-11399 MetaCyc View more database links Registry Numbers Types Sources 5730219 Reaxys Registry Number Reaxys 5986-55-0 CAS Registry Number ChemIDplus 5986-55-0 CAS Registry Number NIST Chemistry WebBook Citations Types Sources 20148554 PubMed citation Europe PMC 3038029 PubMed citation Europe PMC Last Modified 04 August 2014