LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Malvidin 3-O-(6-O-(4-O-(4-O-(6-O-E-p-coumaroyl-β-D-glucopyranosyl)-E-p-coumaroyl)-α-rhamnosyl)-β-D-glucopyranoside)-5-O-β-D-glucopyranoside

Synonyms

LM ID

LMPK12010404

Formula

C₅₉H₆₇O₃₀

Exact Mass

Calculate m/z

1255.371725

Status

Active

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/

Petunia x hybrida (#4102)

Magnoliopsida (#3398)

Two diacylated malvidin glycosides from Petunia hybrida flowers.,
Phytochemistry, 2001

Pubmed ID: 11738418

String Representations

InChiKey (Click to copy)

OYEOLLSDEVGRBN-YWDMUGNASA-O

InChi (Click to copy)

InChI=1S/C59H66O30/c1-24-54(89-41(64)15-9-26-6-12-30(13-7-26)82-57-50(73)47(70)44(67)38(87-57)22-79-40(63)14-8-25-4-10-28(61)11-5-25)49(72)53(76)56(81-24)80-23-39-45(68)48(71)52(75)59(88-39)85-36-20-31-32(83-55(36)27-16-34(77-2)42(65)35(17-27)78-3)18-29(62)19-33(31)84-58-51(74)46(69)43(66)37(21-60)86-58/h4-20,24,37-39,43-54,56-60,66-76H,21-23H2,1-3H3,(H2-,61,62,63,65)/p+1/b15-9+/t24-,37+,38+,39+,43+,44+,45+,46-,47-,48-,49-,50+,51+,52+,53+,54-,56+,57+,58+,59+/m0/s1

SMILES (Click to copy)

O=C(O[C@H]1[C@H](C)O[C@@H](OC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](OC3C(C4C=C(OC)C(O)=C(OC)C=4)=[O+]C4C=C(O)C=C(O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)C=4C=3)O2)[C@H](O)[C@@H]1O)/C=C/C1C=CC(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C3C=CC(O)=CC=3)=O)O2)=CC=1