LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Systematic Name

Pelargonidin 3-O-[2-O-(6-O-(trans-3-O-(β-D-glucopyranosyl)caffeyl)-β-D-glucopyranosyl)-6-O-(trans-caffeyl)-β-D-glucopyranoside]-5-O-[β-D-glucopyranoside]

Synonyms

LM ID

LMPK12010065

Formula

C₅₇H₆₃O₃₁

Exact Mass

Calculate m/z

1243.33534

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/

String Representations

InChiKey (Click to copy)

DDFXCVSHCJQENK-JYHYGDQASA-O

InChi (Click to copy)

InChI=1S/C57H62O31/c58-18-35-41(67)45(71)49(75)54(84-35)81-32-16-26(61)15-31-27(32)17-34(52(80-31)24-5-7-25(60)8-6-24)83-57-53(48(74)44(70)38(87-57)21-79-39(65)11-3-22-1-9-28(62)30(64)13-22)88-56-51(77)47(73)43(69)37(86-56)20-78-40(66)12-4-23-2-10-29(63)33(14-23)82-55-50(76)46(72)42(68)36(19-59)85-55/h1-17,35-38,41-51,53-59,67-77H,18-21H2,(H4-,60,61,62,63,64,65,66)/p+1/t35-,36-,37-,38-,41-,42-,43-,44-,45+,46+,47+,48+,49-,50-,51-,53-,54-,55-,56+,57-/m1/s1

SMILES (Click to copy)

C1C(C2C(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=C(O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)C(O)=CC=5)=O)O4)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=C(O)C(O)=CC=4)=O)O3)=CC3C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC(O)=CC=3[O+]=2)=CC=C(O)C=1