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4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide

PropertiesImage
MNX_IDMNXM151167 Image of MNXM151167
referencechebi:88691
formulaC18H24O13
global charge0
mol weight448.377
InChIKeyGDEQVTXLETYPCM-GELMFUDPSA-N
InChIInChI=1S/C18H24O13/c19-8(3-7-4-9(20)12(23)10(21)5-7)1-2-11(22)29-6-30-18-15(26)13(24)14(25)16(31-18)17(27)28/h4-5,8,13-16,18-21,23-26H,1-3,6H2,(H,27,28)/t8?,13-,14-,15+,16-,18+/m0/s1
SMILESO=C(CCC(O)CC1=CC(O)=C(O)C(O)=C1)OCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
MNX internals
InChI (mnx)InChI=1/C18H24O13/c19-8(3-7-4-9(20)12(23)10(21)5-7)1-2-11(22)29-6-30-18-15(26)13(24)14(25)16(31-18)17(27)28/h4-5,8,13-16,18-21,23-26H,1-3,6H2,(H,27,28)/t8?,13-,14-,15+,16-,18+/m0/s1 Image of MNXM151167
SMILES (mnx)[CH2:1]([CH2:2][C:11](=[O:22])[O:29][CH2:6][O:30][C@H:18]1[C@H:15]([OH:26])[C@@H:13]([OH:24])[C@H:14]([OH:25])[C@@H:16]([C:17](=[O:27])[OH:28])[O:31]1)[CH:8]([CH2:3][C:7]1=[CH:4][C:9]([OH:20])=[C:12]([OH:23])[C:10]([OH:21])=[CH:5]1)[OH:19]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:88691
chebi:88691
GDEQVTXLETYPCM-GELMFUDPSA-N 		4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({[4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoyl]oxy}methoxy)oxane-2-carboxylic acid
hmdb:HMDB0059970
GDEQVTXLETYPCM-GELMFUDPSA-N 		4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-({[4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoyl]oxy}methoxy)oxane-2-carboxylate
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({[4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoyl]oxy}methoxy)oxane-2-carboxylic acid
4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valerate-O-methyl-O-glucuronide

hmdb:HMDB59970 		secondary/obsolete/fantasy identifier