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Gentiodelphin

MNXM6275 is deprecated and here replaced by MNXM738941
!!! Alternative mappings exist !!!

Properties

Image

Occurences in reactions

MNX_ID

MNXM738941

	#reac
in my sandbox	0
in MNXref (generic)	5
in models (compartimentalized)	1

formula

C₅₁H₅₃O₂₈

charge

mass

1113.27179

reference

chebi:5319

InChIKey

CMHKKALEZOJWDP-JXKRDHHRSA-O

InChI

InChI=1S/C51H52O28/c52-16-33-39(62)42(65)45(68)51(77-33)76-32-15-23-29(13-22(53)14-30(23)74-49-46(69)43(66)40(63)34(78-49)17-71-36(59)7-3-19-1-5-24(54)26(56)9-19)73-48(32)21-11-28(58)38(61)31(12-21)75-50-47(70)44(67)41(64)35(79-50)18-72-37(60)8-4-20-2-6-25(55)27(57)10-20/h1-15,33-35,39-47,49-52,62-70H,16-18H2,(H6-,53,54,55,56,57,58,59,60,61)/p+1/t33-,34-,35-,39-,40-,41-,42+,43+,44+,45-,46-,47-,49-,50-,51-/m1/s1

SMILES

O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](Oc2cc(-c3[o+]c4cc(O)cc(O[C@@H]5O[C@H](COC(=O)/C=C/c6ccc(O)c(O)c6)[C@@H](O)[C@H](O)[C@H]5O)c4cc3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:5319 chebi:5319 kegg.compound:C08641 keggC:C08641	Gentiodelphin
seed.compound:cpd05548 seedM:cpd05548	Gentiodelphin delphinidin 3-O-glucosyl-5-O-caffeoylglucoside-3'-O-caffeoylglucoside gentiodelphin
metacyc.compound:CPD-7965 metacycM:CPD-7965	gentiodelphin delphinidin 3-O-glucosyl-5-O-caffeoylglucoside-3'-O-caffeoylglucoside
keggC:M_C08641 seedM:M_cpd05548	secondary/obsolete/fantasy identifier