LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Cyanidin 3-(6-malonylglucoside)-7,3'-bis[6-(4-glucosyl-p-hydroxybenzoyl)glucoside]

Synonyms

LM ID

LMPK12010191

Formula

C₆₂H₇₁O₃₈

Exact Mass

Calculate m/z

1423.362345

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Viridiplantae (#33090)

Flavonoid imported from http://metabolomics.jp/

Dendrobium (#37818)

Magnoliopsida (#3398)

An acylated cyanidin glycoside from the red-purple flowers of Dendrobium.,
Phytochemistry, 1994

Pubmed ID: 7765614

String Representations

InChiKey (Click to copy)

ZBGSTPIYSSCTDM-OIGOEIAGSA-O

InChi (Click to copy)

InChI=1S/C62H70O38/c63-16-33-40(70)45(75)50(80)58(96-33)90-24-6-1-21(2-7-24)56(85)88-19-36-43(73)47(77)52(82)60(98-36)92-26-12-29(66)27-14-32(95-62-54(84)48(78)42(72)35(99-62)18-87-39(69)15-38(67)68)55(93-30(27)13-26)23-5-10-28(65)31(11-23)94-61-53(83)49(79)44(74)37(100-61)20-89-57(86)22-3-8-25(9-4-22)91-59-51(81)46(76)41(71)34(17-64)97-59/h1-14,33-37,40-54,58-64,70-84H,15-20H2,(H2-,65,66,67,68)/p+1/t33-,34-,35-,36-,37-,40-,41-,42-,43-,44-,45+,46+,47+,48+,49+,50-,51-,52-,53-,54-,58-,59-,60-,61-,62-/m1/s1

SMILES (Click to copy)

C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)=O)O2)=CC2[O+]=C(C3C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)C5=CC=C(C=C5)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)CO)O4)C(O)=CC=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O3)=CC=2C(O)=C1