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

Feedback

cannabidiolate

	Properties	Image
MNX_ID	MNXM45385
reference	chebi:67136
formula	C₂₂H₂₉O₄
global charge	-1
mol weight	357.47
InChIKey	WVOLTBSCXRRQFR-DLBZAZTESA-M
InChI	InChI=1S/C22H30O4/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26)/p-1/t16-,17+/m0/s1
SMILES	C=C(C)[C@@H]1CCC(C)=C[C@H]1C1=C(O)C=C(CCCCC)C(C(=O)[O-])=C1O

MNX internals

InChI (mnx)	InChI=1/C22H30O4/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26)/t16-,17+/m0/s1
SMILES (mnx)	[CH3:1][CH2:5][CH2:6][CH2:7][CH2:8][C:15]1=[CH:12][C:18]([OH:23])=[C:20]([C@@H:17]2[CH:11]=[C:14]([CH3:4])[CH2:9][CH2:10][C@H:16]2[C:13](=[CH2:2])[CH3:3])[C:21]([OH:24])=[C:19]1[C:22](=[O:25])[OH:26]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	6
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:67136 chebi:67136 WVOLTBSCXRRQFR-DLBZAZTESA-M	cannabidiolate 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-6-pentylbenzoate CBDA cannabidiolate anion cannabidiolate(1-)
lipidmaps:LMPK13120003 lipidmapsM:LMPK13120003 WVOLTBSCXRRQFR-DLBZAZTESA-N	Cannabidiolic acid
seed.compound:cpd07670 seedM:cpd07670 WVOLTBSCXRRQFR-DLBZAZTESA-M	Cannabidiolic acid 2,4-dihydroxy-3-[(6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-6-pentylbenzoate 3-p-mentha-1,8-dien-3-yl-6-pentyl-beta-resorcylic acid CBDA Cannabidiolate cannabidiolate cannabidiolic acid
kegg.compound:C10784 keggC:C10784 WVOLTBSCXRRQFR-DLBZAZTESA-N	Cannabidiolic acid Cannabidiolate
metacyc.compound:CPD-7170 metacycM:CPD-7170 WVOLTBSCXRRQFR-DLBZAZTESA-M	cannabidiolate 2,4-dihydroxy-3-[(6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-6-pentylbenzoate 3-p-mentha-1,8-dien-3-yl-6-pentyl-beta-resorcylic acid CBDA cannabidiolic acid
CHEBI:3359 chebi:3359 WVOLTBSCXRRQFR-DLBZAZTESA-N	cannabidiolic acid 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-6-pentylbenzoic acid 3-p-Mentha-1,8-dien-3-yl-6-pentyl-beta-resorcylic acid CBDA Cannabidiolic acid
keggC:M_C10784 seedM:M_cpd07670	secondary/obsolete/fantasy identifier