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4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside

PropertiesImage
MNX_IDMNXM166294 Image of MNXM166294
referencechebi:186038
formulaC16H21NO9
global charge0
mol weight371.342
InChIKeyXEXCWFKGYJFAQK-LMXXTMHSSA-N
InChIInChI=1S/C16H21NO9/c17-12-7(8(19)4-5-11(20)21)2-1-3-9(12)25-16-15(24)14(23)13(22)10(6-18)26-16/h1-3,10,13-16,18,22-24H,4-6,17H2,(H,20,21)/t10-,13-,14+,15-,16-/m1/s1
SMILESNC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=CC=C1C(=O)CCC(=O)O
MNX internals
InChI (mnx)InChI=1/C16H21NO9/c17-12-7(8(19)4-5-11(20)21)2-1-3-9(12)25-16-15(24)14(23)13(22)10(6-18)26-16/h1-3,10,13-16,18,22-24H,4-6,17H2,(H,20,21)/t10-,13-,14+,15-,16-/m1/s1 Image of MNXM166294
SMILES (mnx)[CH:1]1=[CH:2][C:7]([C:8]([CH2:4][CH2:5][C:11](=[O:20])[OH:21])=[O:19])=[C:12]([NH2:17])[C:9]([O:25][C@H:16]2[C@H:15]([OH:24])[C@@H:14]([OH:23])[C@H:13]([OH:22])[C@@H:10]([CH2:6][OH:18])[O:26]2)=[CH:3]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)1
in models (compartimentalized) 1
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:186038
chebi:186038
XEXCWFKGYJFAQK-LMXXTMHSSA-N 		4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside
4-[2-amino-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutanoic acid

bigg.metabolite:CE3086
biggM:CE3086
vmhM:CE3086
vmhmetabolite:CE3086
XEXCWFKGYJFAQK-LMXXTMHSSA-M 		4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside
hmdb:HMDB0062374
XEXCWFKGYJFAQK-LMXXTMHSSA-N 		4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside
4-(2-Amino-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4-oxobutanoate
4-(2-amino-3-Hydroxyphenyl)-4-oxobutanoate O-glucoside
4-(2-amino-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4-oxobutanoic acid
4-AHPh-oba-glu

hmdb:HMDB62374
biggM:M_CE3086
vmhM:M_CE3086 		secondary/obsolete/fantasy identifier