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4-O-Digalloyl-3,5-di-O-galloylquinic acid

Properties

Image

Occurences in reactions

MNX_ID

MNXM118012

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

formula

C₃₅H₂₈O₂₂

charge

mass

800.10722

reference

hmdb:HMDB0039346

InChIKey

IUPQNOUMMBZOED-JHZIIMIVSA-N

InChI

InChI=1S/C35H28O22/c36-15-1-11(2-16(37)25(15)44)30(47)54-23-9-35(53,34(51)52)10-24(55-31(48)12-3-17(38)26(45)18(39)4-12)29(23)57-33(50)14-7-21(42)28(22(43)8-14)56-32(49)13-5-19(40)27(46)20(41)6-13/h1-8,23-24,29,36-46,53H,9-10H2,(H,51,52)/t23-,24-,29?,35?/m1/s1

SMILES

O=C(Oc1c(O)cc(C(=O)OC2[C@H](OC(=O)c3cc(O)c(O)c(O)c3)CC(O)(C(=O)O)C[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc1O)c1cc(O)c(O)c(O)c1

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
hmdb:HMDB0039346	4-O-Digalloyl-3,5-di-O-galloylquinic acid (3R,5R)-4-[3,5-Dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-1-hydroxy-3,5-bis(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylate (3R,5R)-4-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-1-hydroxy-3,5-bis(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid 3,5,4,4-Tetragqa 3,5-Di-O-galloyl-4-O-digalloylquinic acid 3,5-Di-galloyl-4-O-digalloylquinic acid 3,5-g-4-DiGQA 4-O-Digalloyl-3,5-di-O-galloylquinate
hmdb:HMDB39346	secondary/obsolete/fantasy identifier