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

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cannabichromenate

	Properties	Image
MNX_ID	MNXM8365
reference	chebi:167554
formula	C₂₂H₂₉O₄
global charge	-1
mol weight	357.47
InChIKey	HRHJHXJQMNWQTF-UHFFFAOYSA-M
InChI	InChI=1S/C22H30O4/c1-5-6-7-10-16-14-18-17(20(23)19(16)21(24)25)11-13-22(4,26-18)12-8-9-15(2)3/h9,11,13-14,23H,5-8,10,12H2,1-4H3,(H,24,25)/p-1
SMILES	CCCCCC1=CC2=C(C=CC(C)(CCC=C(C)C)O2)C(O)=C1C(=O)[O-]

MNX internals

InChI (mnx)	InChI=1/C22H30O4/c1-5-6-7-10-16-14-18-17(20(23)19(16)21(24)25)11-13-22(4,26-18)12-8-9-15(2)3/h9,11,13-14,23H,5-8,10,12H2,1-4H3,(H,24,25)/t22?
SMILES (mnx)	[CH3:1][CH2:5][CH2:6][CH2:7][CH2:10][C:16]1=[CH:14][C:18]2=[C:17]([CH:11]=[CH:13][C:22]([CH3:4])([CH2:12][CH2:8][CH:9]=[C:15]([CH3:2])[CH3:3])[O:26]2)[C:20]([OH:23])=[C:19]1[C:21](=[O:24])[OH:25]

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:167554 chebi:167554 HRHJHXJQMNWQTF-UHFFFAOYSA-M	cannabichromenate (+)-cannabichromenate 5-hydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-7-pentyl-2H-1-benzopyran-6-carboxylate 5-hydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-7-pentyl-2H-chromene-6-carboxylate 5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-6-carboxylate cannabichromenic acid(1-)
seed.compound:cpd24741 seedM:cpd24741 HRHJHXJQMNWQTF-UHFFFAOYSA-M	5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentyl-chromene-6-carboxylic acid CBCA cannabichromenate cannabichromenic acid
metacyc.compound:CPD-7171 metacycM:CPD-7171 HRHJHXJQMNWQTF-UHFFFAOYSA-M	cannabichromenate 5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentyl-chromene-6-carboxylic acid CBCA cannabichromenic acid
CHEBI:167557 chebi:167557 HRHJHXJQMNWQTF-UHFFFAOYSA-N	cannabichromenic acid (+)-cannabichromenic acid 5-hydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-7-pentyl-2H-1-benzopyran-6-carboxylic acid 5-hydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-7-pentyl-2H-chromene-6-carboxylic acid 5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-6-carboxylic acid CBCA
seedM:M_cpd24741	secondary/obsolete/fantasy identifier