MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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patchoulol

	Properties	Image
MNX_ID	MNXM5883
reference	chebi:7940
formula	C₁₅H₂₆O
global charge	0
mol weight	222.372
InChIKey	GGHMUJBZYLPWFD-CUZKYEQNSA-N
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
SMILES	C[C@H]1CC[C@@]2(O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@H]1C3

MNX internals

InChI (mnx)	InChI=1/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
SMILES (mnx)	[CH3:1][C@H:10]1[CH2:5][CH2:8][C@@:15]2([OH:16])[C:13]([CH3:2])([CH3:3])[C@@H:11]3[CH2:6][CH2:7][C@@:14]2([CH3:4])[C@H:12]1[CH2:9]3

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	1
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:7940 chebi:7940 GGHMUJBZYLPWFD-CUZKYEQNSA-N	patchoulol (-)-(1R,3R,6S,7S,8S)-2,2,6,8-tetramethyltricyclo[5.3.1.0(3,8)]undecan-3-ol (-)-patchouli alcohol (-)-patchoulol (1R,4S,4aS,6R,8aS)-4,8a,9,9-tetramethyloctahydro-1,6-methanonaphthalen-1(2H)-ol Patchouli alcohol [1R-(1alpha,4beta,4aalpha,6beta,8aalpha)]-octahydro-4,8a,9,9-tetramethyl-1,6-methano-1(2H)-naphthol patchoulanol patchouli alcohol patchouli camphor patchoulic alcohol
metacyc.compound:CPD-11399 metacycM:CPD-11399 GGHMUJBZYLPWFD-DUNKBJDJSA-N	(-)-patchoulol patchouli alcohol
kegg.compound:C09705 keggC:C09705 GGHMUJBZYLPWFD-DUNKBJDJSA-N	Patchouli alcohol
seed.compound:cpd06598 seedM:cpd06598 GGHMUJBZYLPWFD-DUNKBJDJSA-N	Patchouli alcohol (-)-patchoulol patchouli alcohol
hmdb:HMDB0303114 GGHMUJBZYLPWFD-DUNKBJDJSA-N	Patchouli alcohol (6S,8S)-2,2,6,8-tetramethyltricyclo[5.3.1.0³,⁸]undecan-3-ol patchoulol
seed.compound:cpd21001 seedM:cpd21001 kegg.compound:C19755 keggC:C19755 GGHMUJBZYLPWFD-HUNCPNHISA-N	Patchoulol
keggC:M_C09705 keggC:M_C19755 seedM:M_cpd06598 seedM:M_cpd21001	secondary/obsolete/fantasy identifier