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

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all-trans-4-oxoretinol

	Properties	Image
MNX_ID	MNXM735096
reference	chebi:44597
formula	C₂₀H₂₈O₂
global charge	0
mol weight	300.442
InChIKey	PLIUCYCUYQIBDZ-RMWYGNQTSA-N
InChI	InChI=1S/C20H28O2/c1-15(7-6-8-16(2)12-14-21)9-10-18-17(3)19(22)11-13-20(18,4)5/h6-10,12,21H,11,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-12+
SMILES	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1=O

MNX internals

InChI (mnx)	InChI=1/C20H28O2/c1-15(7-6-8-16(2)12-14-21)9-10-18-17(3)19(22)11-13-20(18,4)5/h6-10,12,21H,11,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-12+
SMILES (mnx)	[CH3:1][C:15](=[CH:7]\[CH:6]=[CH:8]\[C:16]([CH3:2])=[CH:12]\[CH2:14][OH:21])/[CH:9]=[CH:10]/[C:18]1=[C:17]([CH3:3])[C:19](=[O:22])[CH2:11][CH2:13][C:20]1([CH3:4])[CH3:5]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	3
in models (compartimentalized)	1

Similar chemical compounds in external resources
Identifier	Description
CHEBI:44597 chebi:44597 PLIUCYCUYQIBDZ-RMWYGNQTSA-N	all-trans-4-oxoretinol 4-ketoretinol 4-oxo-ROL 4-oxoretinol
seed.compound:cpd16481 seedM:cpd16481 sabiork.compound:23380 sabiorkM:23380 kegg.compound:C16683 keggC:C16683 PLIUCYCUYQIBDZ-RMWYGNQTSA-N	4-Oxoretinol
lipidmaps:LMPR01090060 lipidmapsM:LMPR01090060 PLIUCYCUYQIBDZ-RMWYGNQTSA-N	4-Oxoretinol 15-hydroxy-retin-4-one 4-oxo-15-apo-beta-caroten-15-ol all-trans-4-Oxoretinol
hmdb:HMDB0012329 PLIUCYCUYQIBDZ-RMWYGNQTSA-N	4-Oxoretinol 3,7-Dimethyl-9-(3-oxo-2,6,6-trimethyl-1-cyclohexenyl)-2,4,6,8-nonatetraen-1-ol 3-[(1E,3E,5E,7E)-9-hydroxy-3,7-dimethylnona-1,3,5,7-tetraen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one 4-Ketoretinol 4-Ketovitamin a(1) 4-Ketovitamin-a-alcohol 4-Ketovitamin-alpha-alcohol 4-OxoROL 4-Oxovitamin a1 4-Oxovitamin-a-alcohol 4-Oxovitamin-alpha-alcohol 4-oxo-ROL 4-oxo-Retinol 4-oxoretinol 4OVA1 OXR all-trans-4-Oxoretinol
vmhM:M01032 vmhmetabolite:M01032 PLIUCYCUYQIBDZ-RMWYGNQTSA-N	4-Oxoretinol 3-[(1E,3E,5E,7E)-9-hydroxy-3,7-dimethylnona-1,3,5,7-tetraen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one
hmdb:HMDB12329 keggC:M_C16683 seedM:M_cpd16481 vmhM:M_M01032	secondary/obsolete/fantasy identifier