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

Feedback

beta-D-glucopyranosyl cis-(+)-abscisate

	Properties	Image
MNX_ID	MNXM2878
reference	chebi:22151
formula	C₂₁H₃₀O₉
global charge	0
mol weight	426.462
InChIKey	HLVPIMVSSMJFPS-VTEUUMMASA-N
InChI	InChI=1S/C21H30O9/c1-11(5-6-21(28)12(2)8-13(23)9-20(21,3)4)7-15(24)30-19-18(27)17(26)16(25)14(10-22)29-19/h5-8,14,16-19,22,25-28H,9-10H2,1-4H3/b6-5+,11-7-/t14-,16-,17+,18-,19+,21-/m1/s1
SMILES	CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

MNX internals

InChI (mnx)	InChI=1/C21H30O9/c1-11(5-6-21(28)12(2)8-13(23)9-20(21,3)4)7-15(24)30-19-18(27)17(26)16(25)14(10-22)29-19/h5-8,14,16-19,22,25-28H,9-10H2,1-4H3/b6-5+,11-7-/t14-,16-,17+,18-,19+,21-/m1/s1
SMILES (mnx)	[CH3:1][C:11](/[CH:5]=[CH:6]/[C@@:21]1([OH:28])[C:12]([CH3:2])=[CH:8][C:13](=[O:23])[CH2:9][C:20]1([CH3:3])[CH3:4])=[CH:7]/[C:15](=[O:24])[O:30][C@H:19]1[C@H:18]([OH:27])[C@@H:17]([OH:26])[C@H:16]([OH:25])[C@@H:14]([CH2:10][OH:22])[O:29]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	4
in models (compartimentalized)	1

Similar chemical compounds in external resources
Identifier	Description
CHEBI:22151 chebi:22151 HLVPIMVSSMJFPS-VTEUUMMASA-N	beta-D-glucopyranosyl cis-(+)-abscisate (+)-(S)-ABA-beta-GE (+)-S-ABA-beta-GE (+)-abscisic acid beta-D-glucopyranosyl ester (+)-abscisyl beta-D-glucopyranoside (+)-beta-D-glucopyranosyl abscisate 1-O-{(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoyl}-beta-D-glucopyranose ABA-beta-GE Abscisic acid-beta-D-glucopyranosyl ester abscisic acid 1'-O-beta-glucoside
CHEBI:62436 chebi:62436 HLVPIMVSSMJFPS-VONZRBOSSA-N	(+)-abscisic acid D-glucopyranosyl ester (+)-(S)-ABA-GE (+)-S-ABA-GE ABA-GE
lipidmaps:LMPR0103050011 lipidmapsM:LMPR0103050011 HLVPIMVSSMJFPS-VTEUUMMASA-N	(+)-abscisic acid beta-D-glucopyranosyl ester (+)-(S)-ABA-beta-GE (+)-S-ABA-beta-GE (+)-abscisyl beta-D-glucopyranoside (+)-beta-D-glucopyranosyl abscisate 1-O-{(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoyl}-beta-D-glucopyranose ABA-beta-GE abscisic acid 1'-O-beta-glucoside abscisic acid-1'-O-beta-glucoside
seed.compound:cpd14694 seedM:cpd14694 HLVPIMVSSMJFPS-VTEUUMMASA-N	Abscisic acid glucose ester (+)-A-ABA glucose ester (+)-ABA glucose ester ABA glucosyl ester ABA-GE Abscisic acid-beta-D-glucopyranosyl ester abscisic acid glucose ester abscisic acid-beta-D-glucopyranosyl ester beta-D-Glucopyranosyl abscisate beta-D-glucopyranosyl abscisate
kegg.compound:C15970 keggC:C15970 HLVPIMVSSMJFPS-VTEUUMMASA-N	Abscisic acid glucose ester Abscisic acid-beta-D-glucopyranosyl ester beta-D-Glucopyranosyl abscisate
metacyc.compound:CPD-7727 metacycM:CPD-7727 HLVPIMVSSMJFPS-VTEUUMMASA-N	beta-D-glucopyranosyl abscisate (+)-A-ABA glucose ester (+)-ABA glucose ester ABA glucosyl ester ABA-GE abscisic acid glucose ester
keggC:M_C15970 seedM:M_cpd14694	secondary/obsolete/fantasy identifier