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(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-[glucosyl-(1->4)-b-D-glucoside]

PropertiesImage
MNX_IDMNXM115407 Image of MNXM115407
referencehmdb:HMDB0034675
formulaC22H29NO15
global charge0
mol weight547.466
InChIKeyADONHDUDLSXBIZ-UHFFFAOYSA-N
InChIInChI=1S/C22H29NO15/c24-5-10-13(28)14(29)16(31)20(36-10)38-18-11(6-25)37-19(17(32)15(18)30)35-7-1-2-9-8(3-7)22(34,4-12(26)27)21(33)23-9/h1-3,10-11,13-20,24-25,28-32,34H,4-6H2,(H,23,33)(H,26,27)
SMILESO=C(O)CC1(O)C(=O)NC2=CC=C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C=C21
MNX internals
InChI (mnx)InChI=1/C22H29NO15/c24-5-10-13(28)14(29)16(31)20(36-10)38-18-11(6-25)37-19(17(32)15(18)30)35-7-1-2-9-8(3-7)22(34,4-12(26)27)21(33)23-9/h1-3,10-11,13-20,24-25,28-32,34H,4-6H2,(H,23,33)(H,26,27)/t10?,11?,13?,14?,15?,16?,17?,18?,19?,20?,22? Image of MNXM115407
SMILES (mnx)[CH:1]1=[CH:2][C:9]2=[C:8]([CH:3]=[C:7]1[O:35][CH:19]1[CH:17]([OH:32])[CH:15]([OH:30])[CH:18]([O:38][CH:20]3[CH:16]([OH:31])[CH:14]([OH:29])[CH:13]([OH:28])[CH:10]([CH2:5][OH:24])[O:36]3)[CH:11]([CH2:6][OH:25])[O:37]1)[C:22]([CH2:4][C:12](=[O:26])[OH:27])([OH:34])[C:21]([OH:33])=[N:23]2
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
hmdb:HMDB0034675
ADONHDUDLSXBIZ-UHFFFAOYSA-N 		(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-[glucosyl-(1->4)-b-D-glucoside]
(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-2-oxo-1H-indol-3-yl)acetic acid
(R)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetate 5-[glucosyl-(1->4)-glucoside]
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetate 5-[glucosyl-(1->4)-b-D-glucoside]
2-(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,3-dihydroxy-3H-indol-3-yl)acetate
2-(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid

hmdb:HMDB34675 		secondary/obsolete/fantasy identifier