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

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all-trans-3,4-didehydroretinol

	Properties	Image
MNX_ID	MNXM731526
reference	chebi:132246
formula	C₂₀H₂₈O
global charge	0
mol weight	284.443
InChIKey	XWCYDHJOKKGVHC-OVSJKPMPSA-N
InChI	InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,21H,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
SMILES	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CC=C1

MNX internals

InChI (mnx)	InChI=1/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,21H,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
SMILES (mnx)	[CH3:1][C:16](=[CH:8]\[CH:6]=[CH:9]\[C:17]([CH3:2])=[CH:13]\[CH2:15][OH:21])/[CH:11]=[CH:12]/[C:19]1=[C:18]([CH3:3])[CH:10]=[CH:7][CH2:14][C:20]1([CH3:4])[CH3:5]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	5
in models (compartimentalized)	3

Similar chemical compounds in external resources
Identifier	Description
CHEBI:132246 chebi:132246 XWCYDHJOKKGVHC-OVSJKPMPSA-N	all-trans-3,4-didehydroretinol (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraen-1-ol 3,4-didehydro-all-trans-retinol 3,4-didehydro-retinol 3,4-didehydroretinol 3-dehydoretinol all-trans-3-Dehydroretinol dehydroretinol vitamin A2
lipidmaps:LMPR01090008 lipidmapsM:LMPR01090008 XWCYDHJOKKGVHC-OVSJKPMPSA-N	All-Trans-3,4-Didehydro Retinol 3,4-didehydro-retinol
hmdb:HMDB0013117 XWCYDHJOKKGVHC-OVSJKPMPSA-N	Vitamin A2 (2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraen-1-ol (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraen-1-ol 3,4-Didehydro-all-trans-retinol 3,4-Didehydro-retinol 3,4-Didehydroretinol 3-Dehydoretinol 3-Dehydroretinol Dehydroretinol VA2 Vitamin a2 Vitamin a2, (7-cis)-isomer all-trans-3,4-Didehydro retinol all-trans-3,4-Didehydroretinol all-trans-3-Dehydroretinol vitamin A 2
bigg.metabolite:CE1162 biggM:CE1162 XWCYDHJOKKGVHC-OVSJKPMPSA-N	Vitamin A2 all-trans-3-dehydroretinol
kegg.compound:C21797 keggC:C21797 XWCYDHJOKKGVHC-OVSJKPMPSA-N	all-trans-3,4-Didehydroretinol Vitamin A2
SLM:000501529 slm:000501529 XWCYDHJOKKGVHC-OVSJKPMPSA-N	all-trans-3,4-didehydro retinol
metacyc.compound:CPD-20073 metacycM:CPD-20073 seed.compound:cpd35962 seedM:cpd35962 XWCYDHJOKKGVHC-OVSJKPMPSA-N	all-trans-3,4-didehydroretinol
vmhM:CE1162 vmhmetabolite:CE1162 XWCYDHJOKKGVHC-OVSJKPMPSA-N	vitamin A2 (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraen-1-ol
hmdb:HMDB13117 biggM:M_CE1162 keggC:M_C21797 seedM:M_cpd35962 vmhM:M_CE1162	secondary/obsolete/fantasy identifier