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

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vomifoliol

MNXM3756 is deprecated and here replaced by MNXM735080
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM735080
reference	chebi:28258
formula	C₁₃H₂₀O₃
global charge	0
mol weight	224.3
InChIKey	KPQMCAKZRXOZLB-AATRIKPKSA-N
InChI	InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+
SMILES	CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)O

MNX internals

InChI (mnx)	InChI=1/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10?,13?
SMILES (mnx)	[CH3:1][C:9]1=[CH:7][C:11](=[O:15])[CH2:8][C:12]([CH3:3])([CH3:4])[C:13]1(/[CH:6]=[CH:5]/[CH:10]([CH3:2])[OH:14])[OH:16]

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:28258 chebi:28258 KPQMCAKZRXOZLB-AATRIKPKSA-N	vomifoliol (+/-)-6-Hydroxy-3-oxo-alpha-ionol (+/-)-6-hydroxy-3-oxo-alpha-ionol 4-hydroxy-4-[(1E)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one Vomifoliol
seed.compound:cpd02563 seedM:cpd02563 kegg.compound:C04166 keggC:C04166 KPQMCAKZRXOZLB-AATRIKPKSA-N	(+/-)-6-Hydroxy-3-oxo-alpha-ionol Vomifoliol
hmdb:HMDB0303570 KPQMCAKZRXOZLB-AATRIKPKSA-N	Vomifoliol (+/-)-6-hydroxy-3-oxo-a-ionol (+/-)-6-hydroxy-3-oxo-alpha-ionol 4-hydroxy-4-[(1E)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one vomifoliol
chebi:11087 chebi:18464 chebi:69 keggC:M_C04166 seedM:M_cpd02563	secondary/obsolete/fantasy identifier