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

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13-cis-retinoate

	Properties	Image
MNX_ID	MNXM58377
reference	chebi:169952
formula	C₂₀H₂₇O₂
global charge	-1
mol weight	299.434
InChIKey	SHGAZHPCJJPHSC-XFYACQKRSA-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/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)CCC1

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](=[O:21])[OH: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)	11
in models (compartimentalized)	19

Similar chemical compounds in external resources
Identifier	Description
CHEBI:169952 chebi:169952 SHGAZHPCJJPHSC-XFYACQKRSA-M	13-cis-retinoate (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoate
kegg.compound:C07058 keggC:C07058 SHGAZHPCJJPHSC-XFYACQKRSA-N	13-cis-Retinoic acid
hmdb:HMDB0006219 SHGAZHPCJJPHSC-XFYACQKRSA-N	13-cis-Retinoic acid (13-cis)-Retinoate (13-cis)-Retinoic acid (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid (7E,9E,11E,13Z)-Retinoate (7E,9E,11E,13Z)-Retinoic acid 13 cis Retinoic acid 13-RA 13-cis-Retinoate 13-cis-Retinoate,isotretinoin 13-cis-Vitamin a acid Absorica Accutane Amnesteem CIP-isotretinoin Claravis Isotretinoin Isotretinoin zinc salt, 13 cis isomer Isotretinoin zinc salt, 13-cis-isomer Isotretinoina Isotretinoine Isotretinoino Isotretinoinum Isotrex Neovitamin a acid Retinoate Retinoic acid Roaccutan Roaccutane Roacutan Sotret Teriosal cis-RA cis-Retinoate cis-Retinoic acid isotretinoin
bigg.metabolite:13_cis_retn biggM:13_cis_retn metacyc.compound:CPD-13548 metacycM:CPD-13548 SHGAZHPCJJPHSC-XFYACQKRSA-M	13-cis-retinoate
vmhM:13_cis_retn vmhmetabolite:13_cis_retn SHGAZHPCJJPHSC-XFYACQKRSA-M	13-cis-retinoate (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid
seed.compound:cpd23931 seedM:cpd23931 SHGAZHPCJJPHSC-XFYACQKRSA-M	13-cis-retinoate 13-cis-Retinoic acid
lipidmaps:LMPR01090021 lipidmapsM:LMPR01090021 SHGAZHPCJJPHSC-XFYACQKRSA-N	13-cis-retinoic acid,Isotretinoin
kegg.drug:D00348 keggD:D00348 SHGAZHPCJJPHSC-XFYACQKRSA-N	Isotretinoin (JAN/USP) Absorica (TN) Accutane (TN) Sotret (TN)
CHEBI:6067 chebi:6067 SHGAZHPCJJPHSC-XFYACQKRSA-N	isotretinoin (2Z,4E6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid (7E,9E,11E,13Z)-retinoic acid 13-RA 13-cis-Vitamin A acid 13-cis-retinoic acid Accutane Amnesteem Claravis Neovitamin A acid cis-RA isotretinoina isotretinoine isotretinoino isotretinoinum
hmdb:HMDB06219 biggM:M_13_cis_retn keggC:M_C07058 keggD:M_D00348 seedM:M_cpd23931 vmhM:M_13_cis_retn	secondary/obsolete/fantasy identifier