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

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retinoate

MNXM726251 is deprecated and here replaced by MNXM1364380
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM1364380
reference	chebi:15036
formula	C₂₀H₂₇O₂
global charge	-1
mol weight	299.434
InChIKey	SHGAZHPCJJPHSC-UHFFFAOYSA-M
InChI	InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1
SMILES	CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)[O-]

MNX internals

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

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	2

Similar chemical compounds in external resources
Identifier	Description
CHEBI:15036 chebi:15036 SHGAZHPCJJPHSC-UHFFFAOYSA-M	retinoate 3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoate
hmdb:HMDB0244343 SHGAZHPCJJPHSC-UHFFFAOYSA-N	3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid (all-e)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoate (all-e)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid 3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoate 3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid 3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid Retinoate Retinoic acid Tretin m Vitamin a acid all-(e)-Retinoate all-(e)-Retinoic acid all-trans-Retinoate all-trans-Tretinoin all-trans-Vitamin a acid all-trans-Vitamin a1 acid beta-Retinoate beta-Retinoic acid isotretinoin trans-Retinoate trans-Retinoic acid
metacyc.compound:Retinoates metacycM:Retinoates SHGAZHPCJJPHSC-UHFFFAOYSA-M	a retinoate Vitamin A a retinoic acid
CHEBI:26536 chebi:26536 SHGAZHPCJJPHSC-UHFFFAOYSA-N	retinoic acid 3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid