LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Petunidin 3-O-[6-O-(4-O-(E)-caffeoyl-O-α-rhamnopyranosyl)-β-glucopyranoside]-5-O-β-glucopyranoside

Synonyms

LM ID

LMPK12010365

Formula

C₄₃H₄₉O₂₄

Exact Mass

Calculate m/z

949.261385

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/

Solanum tuberosum (#4113)

Magnoliopsida (#3398)

Anthocyanins from a Norwegian potato cultivar,
Food Chem, 2003

DOI: 10.1016/S0308-8146(02)00473-9

String Representations

InChiKey (Click to copy)

JUOSIPJKJLUJCA-DYLJQAQRSA-O

InChi (Click to copy)

InChI=1S/C43H48O24/c1-15-39(67-29(49)6-4-16-3-5-20(46)21(47)7-16)35(55)38(58)41(61-15)60-14-28-32(52)34(54)37(57)43(66-28)64-26-12-19-23(62-40(26)17-8-22(48)30(50)25(9-17)59-2)10-18(45)11-24(19)63-42-36(56)33(53)31(51)27(13-44)65-42/h3-12,15,27-28,31-39,41-44,51-58H,13-14H2,1-2H3,(H4-,45,46,47,48,49,50)/p+1/t15-,27+,28+,31+,32+,33-,34-,35-,36+,37+,38+,39-,41+,42+,43+/m0/s1

SMILES (Click to copy)

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