LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Pelargonidin 3-O-[2-O-(6-(E)-caffeoyl-β-D-glucopyranosyl)-6-O-(E)-p-coumaroyl-β-D-glucopyranoside]-5-O-(β-D-glucopyranoside)

Synonyms

LM ID

LMPK12010075

Formula

C₅₁H₅₃O₂₅

Exact Mass

Calculate m/z

1065.287601

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/

Raphanus sativus (#3726)

Magnoliopsida (#3398)

Acylated anthocyanins from red radish (Raphanus sativus L.),
Phytochemistry, 2002

DOI: 10.1016/S0031-9422(02)00063-8

String Representations

InChiKey (Click to copy)

NXQRKXWUDSNQGA-RPCOPJSUSA-O

InChi (Click to copy)

InChI=1S/C51H52O25/c52-19-34-39(60)42(63)45(66)49(73-34)71-32-17-27(55)16-31-28(32)18-33(47(70-31)24-6-10-26(54)11-7-24)72-51-48(44(65)41(62)36(75-51)21-69-37(58)13-4-22-1-8-25(53)9-2-22)76-50-46(67)43(64)40(61)35(74-50)20-68-38(59)14-5-23-3-12-29(56)30(57)15-23/h1-18,34-36,39-46,48-52,60-67H,19-21H2,(H4-,53,54,55,56,57,58,59)/p+1/t34-,35-,36-,39-,40-,41-,42+,43+,44+,45-,46-,48-,49-,50+,51-/m1/s1

SMILES (Click to copy)

C1(O)=CC2[O+]=C(C3C=CC(O)=CC=3)C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C5C=CC(O)=C(O)C=5)=O)O4)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=CC(O)=CC=4)=O)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1