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

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2-cis,4-trans-xanthoxin

MNXM726698 is deprecated and replaced by MNXM726697

	Properties	Image
MNX_ID	MNXM726697
reference	chebi:32304
formula	C₁₅H₂₂O₃
global charge	0
mol weight	250.338
InChIKey	ZTALKMXOHWQNIA-TVBSHJCBSA-N
InChI	InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(17)10-14(15,4)18-15/h5-8,12,17H,9-10H2,1-4H3/b7-5+,11-6-/t12-,14+,15-/m0/s1
SMILES	CC(=C/C=O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C

MNX internals

InChI (mnx)	InChI=1/C15H22O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(17)10-14(15,4)18-15/h5-8,12,17H,9-10H2,1-4H3/b7-5+,11-6-/t12-,14+,15-/m0/s1
SMILES (mnx)	[CH3:1][C:11](/[CH:5]=[CH:7]/[C@:15]12[C:13]([CH3:2])([CH3:3])[CH2:9][C@H:12]([OH:17])[CH2:10][C@@:14]1([CH3:4])[O:18]2)=[CH:6]/[CH:8]=[O:16]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	11
in models (compartimentalized)	6

Similar chemical compounds in external resources
Identifier	Description
CHEBI:32304 chebi:32304 ZTALKMXOHWQNIA-TVBSHJCBSA-N	2-cis,4-trans-xanthoxin (2Z,4E)-5-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]-3-methylpenta-2,4-dienal 2-cis,4-trans-Xanthoxin Xanthoxin
SLM:000501103 slm:000501103 ZTALKMXOHWQNIA-TVBSHJCBSA-N	2-cis,4-trans-xanthoxin
hmdb:HMDB0304066 ZTALKMXOHWQNIA-TVBSHJCBSA-N	2-cis,4-trans-xanthoxin (2Z,4E)-5-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3-methylpenta-2,4-dienal 2-cis,4-trans-Xanthoxin Xanthoxin Xanthoxin, (1R-(1alpha(2E,4E),4beta,6alpha))-isomer Xanthoxin, (1S-(1alpha(2E,4E),4alpha,6alpha))-isomer Xanthoxin, (1S-(1alpha(2Z,4E),4alpha,6alpha))-isomer cis,trans-Xanthoxin trans,trans-5-(1',2'-Epoxy-4'-hydroxy-2',6',6'- trimethyl-1'-cyclohexyl)-3-methylpentadienal trans,trans-Xanthoxin xanthoxin
metacyc.compound:CPD-7279 metacycM:CPD-7279 ZTALKMXOHWQNIA-TVBSHJCBSA-N	2-cis,4-trans-xanthoxin xanthoxin
sabiork.compound:15458 sabiorkM:15458 ZTALKMXOHWQNIA-TVBSHJCBSA-N	Xanthoxin
kegg.compound:C13453 keggC:C13453 ZTALKMXOHWQNIA-TVBSHJCBSA-N	Xanthoxin 2-cis,4-trans-Xanthoxin
seed.compound:cpd09439 seedM:cpd09439 ZTALKMXOHWQNIA-TVBSHJCBSA-N	Xanthoxin 2-cis,4-trans-Xanthoxin 2-cis,4-trans-xanthoxin xanthoxin
keggC:M_C13453 seedM:M_cpd09439	secondary/obsolete/fantasy identifier