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

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cannabigerolate

	Properties	Image
MNX_ID	MNXM7146
reference	chebi:66962
formula	C₂₂H₃₁O₄
global charge	-1
mol weight	359.486
InChIKey	SEEZIOZEUUMJME-FOWTUZBSSA-M
InChI	InChI=1S/C22H32O4/c1-5-6-7-11-17-14-19(23)18(21(24)20(17)22(25)26)13-12-16(4)10-8-9-15(2)3/h9,12,14,23-24H,5-8,10-11,13H2,1-4H3,(H,25,26)/p-1/b16-12+
SMILES	CCCCCC1=CC(O)=C(C/C=C(\C)CCC=C(C)C)C(O)=C1C(=O)[O-]

MNX internals

InChI (mnx)	InChI=1/C22H32O4/c1-5-6-7-11-17-14-19(23)18(21(24)20(17)22(25)26)13-12-16(4)10-8-9-15(2)3/h9,12,14,23-24H,5-8,10-11,13H2,1-4H3,(H,25,26)/b16-12+
SMILES (mnx)	[CH3:1][CH2:5][CH2:6][CH2:7][CH2:11][C:17]1=[CH:14][C:19]([OH:23])=[C:18]([CH2:13]/[CH:12]=[C:16](\[CH3:4])[CH2:10][CH2:8][CH:9]=[C:15]([CH3:2])[CH3:3])[C:21]([OH:24])=[C:20]1[C:22](=[O:25])[OH:26]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	7
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:66962 chebi:66962 SEEZIOZEUUMJME-FOWTUZBSSA-M	cannabigerolate 3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxy-6-pentylbenzoate cannabigerolate anion cannabigerolate(1-)
seed.compound:cpd24739 seedM:cpd24739 SEEZIOZEUUMJME-FOWTUZBSSA-M	CBGA Cannabigerolate cannabigerolate cannabigerolic acid
kegg.compound:C20406 keggC:C20406 SEEZIOZEUUMJME-FOWTUZBSSA-N	Cannabigerolate CBGA
lipidmaps:LMPK13120006 lipidmapsM:LMPK13120006 SEEZIOZEUUMJME-FOWTUZBSSA-N	Cannabigerolic acid 3-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-2,4-dihydroxy-6-pentyl-benzoic acid CBGA
hmdb:HMDB0304284 SEEZIOZEUUMJME-FOWTUZBSSA-N	cannabigerolate 3-(3,7-dimethylocta-2,6-dien-1-yl)-2,4-dihydroxy-6-pentylbenzoic acid Cannabigerolic acid
metacyc.compound:CPD-7166 metacycM:CPD-7166 SEEZIOZEUUMJME-FOWTUZBSSA-M	cannabigerolate CBGA cannabigerolic acid
CHEBI:67081 chebi:67081 SEEZIOZEUUMJME-FOWTUZBSSA-N	cannabigerolic acid (E)-3-(3,7-Dimethyl-2,6-octadienyl)-2,4-dihydroxy-6-pentylbenzoic acid 3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxy-6-pentylbenzoic acid
keggC:M_C20406 seedM:M_cpd24739	secondary/obsolete/fantasy identifier