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

Properties

Image

Occurences in reactions

MNX_ID

MNXM117402

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

formula

C₃₅H₂₈O₂₂

charge

mass

800.10722

reference

hmdb:HMDB0039344

InChIKey

OFTCZZCLDWTQNJ-ZVLUUUFJSA-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(29(23)57-33(50)13-5-19(40)27(46)20(41)6-13)55-31(48)14-7-21(42)28(22(43)8-14)56-32(49)12-3-17(38)26(45)18(39)4-12/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)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[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:HMDB0039344	3-Digalloyl-4,5-di-O-galloylquinic acid (1S,3R,4R,5R)-3-[3,5-Dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-1-hydroxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylate (1S,3R,4R,5R)-3-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-1-hydroxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid 3,3,4,5-Tetragqa 3-DiG-4,5-gqa 3-Digalloyl-4,5-di-O-galloylquinate 3-O-Digalloyl-4,5-di-O-galloylquinic acid
hmdb:HMDB39344	secondary/obsolete/fantasy identifier