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

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all-trans-3,4-didehydroretinoate

	Properties	Image
MNX_ID	MNXM40794
reference	chebi:132260
formula	C₂₀H₂₅O₂
global charge	-1
mol weight	297.418
InChIKey	SYESMXTWOAQFET-YCNIQYBTSA-M
InChI	InChI=1S/C20H26O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6-12,14H,13H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8+,16-14+
SMILES	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)[O-])C(C)(C)CC=C1

MNX internals

InChI (mnx)	InChI=1/C20H26O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6-12,14H,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
SMILES (mnx)	[CH3:1][C:15](=[CH:8]\[CH:6]=[CH:9]\[C:16]([CH3:2])=[CH:14]\[C:19](=[O:21])[OH:22])/[CH:11]=[CH:12]/[C:18]1=[C:17]([CH3:3])[CH:10]=[CH:7][CH2:13][C:20]1([CH3:4])[CH3:5]

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
CHEBI:132260 chebi:132260 SYESMXTWOAQFET-YCNIQYBTSA-M	all-trans-3,4-didehydroretinoate 15-oxido-3,4-didehydroretinal all-trans-3,4-didehydroretinoate(1-)
lipidmaps:LMPR01090020 lipidmapsM:LMPR01090020 SYESMXTWOAQFET-YCNIQYBTSA-N	All-Trans-3,4-Didehydro-Retinoic acid
bigg.metabolite:CE2955 biggM:CE2955 SYESMXTWOAQFET-YCNIQYBTSA-M	All-trans-3,4-didehydroretinoate
hmdb:HMDB0060092 SYESMXTWOAQFET-YCNIQYBTSA-N	all-trans-3,4-Didehydroretinoate (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoic acid 3,4-Didehydroretinoate 3,4-Didehydroretinoic acid 3,4-Didehydroretinoic acid, sodium salt Didehydroretinoate Didehydroretinoic acid Vitamin a2 acid all-trans-3,4-Didehydro-retinoate all-trans-3,4-Didehydro-retinoic acid all-trans-3,4-Didehydroretinoic acid
vmhM:CE2955 vmhmetabolite:CE2955 SYESMXTWOAQFET-YCNIQYBTSA-M	all-trans-3,4-didehydroretinoate
CHEBI:133794 chebi:133794 SYESMXTWOAQFET-YCNIQYBTSA-N	all-trans-3,4-didehydroretinoic acid (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoic acid 3,4-didehydroretinoic acid 3-dehydroretinoic acid Ro 8-7057 all-trans-3,4-didehydro-retinoic acid didehydroretinoic acid vitamin A2 acid
hmdb:HMDB60092 biggM:M_CE2955 vmhM:M_CE2955	secondary/obsolete/fantasy identifier