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

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all-trans-4-oxoretinoate

	Properties	Image
MNX_ID	MNXM6902
reference	chebi:134186
formula	C₂₀H₂₅O₃
global charge	-1
mol weight	313.417
InChIKey	GGCUJPCCTQNTJF-FRCNGJHJSA-M
InChI	InChI=1S/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13H,11-12H2,1-5H3,(H,22,23)/p-1/b8-6+,10-9+,14-7+,15-13+
SMILES	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)[O-])C(C)(C)CCC1=O

MNX internals

InChI (mnx)	InChI=1/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+
SMILES (mnx)	[CH3:1][C:14](=[CH:7]\[CH:6]=[CH:8]\[C:15]([CH3:2])=[CH:13]\[C:19](=[O:22])[OH:23])/[CH:9]=[CH:10]/[C:17]1=[C:16]([CH3:3])[C:18](=[O:21])[CH2:11][CH2:12][C:20]1([CH3:4])[CH3:5]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	9
in models (compartimentalized)	6

Similar chemical compounds in external resources
Identifier	Description
CHEBI:134186 chebi:134186 GGCUJPCCTQNTJF-FRCNGJHJSA-M	all-trans-4-oxoretinoate 15-oxido-4-oxoretinal 4-oxo-all-trans-retinoate 4-oxo-atRA 4-oxoretinoate
vmhM:CE2954 vmhmetabolite:CE2954 GGCUJPCCTQNTJF-FRCNGJHJSA-M	4-oxo-Retinoic acid (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid
hmdb:HMDB0006285 GGCUJPCCTQNTJF-FRCNGJHJSA-N	4-oxo-Retinoic acid (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid 4-Ketoretinoate 4-Ketoretinoic acid 4-Oxoretinoate 4-Oxoretinoic acid 4-Oxoretinoic acid, (13-cis)-isomer 4-Oxotretinoin 4-keto-Retinoate 4-keto-Retinoic acid 4-oxo-13-cis-Retinoic acid 4-oxo-AtRA 4-oxo-Isotretinoin 4-oxo-Retinoate 4-oxo-all-trans-Retinoate 4-oxo-all-trans-Retinoic acid 4-oxo-retinoic acid 4-oxo-trans-Retinoic acid all-trans-4-Oxoretinoate all-trans-4-Oxoretinoic acid ro 11-4824 ro 12-4824
vmhM:oretn vmhmetabolite:oretn GGCUJPCCTQNTJF-FRCNGJHJSA-M	4-oxo-retinoic acid 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol
bigg.metabolite:oretn biggM:oretn GGCUJPCCTQNTJF-FRCNGJHJSA-M	4-oxo-retonoic acid
seed.compound:cpd16476 seedM:cpd16476 kegg.compound:C16678 keggC:C16678 GGCUJPCCTQNTJF-FRCNGJHJSA-M GGCUJPCCTQNTJF-FRCNGJHJSA-N	all-trans-4-Oxoretinoic acid
lipidmaps:LMPR01090026 lipidmapsM:LMPR01090026 GGCUJPCCTQNTJF-FRCNGJHJSA-N	all-trans-4-oxoretinoic acid
CHEBI:80656 chebi:80656 GGCUJPCCTQNTJF-FRCNGJHJSA-N	all-trans-4-oxoretinoic acid 4-oxo-all-trans-retinoic acid 4-oxo-atRA 4-oxoretinoic acid
hmdb:HMDB06285 biggM:M_oretn keggC:M_C16678 seedM:M_cpd16476 vmhM:M_CE2954 vmhM:M_oretn	secondary/obsolete/fantasy identifier