LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Systematic Name

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

Synonyms

LM ID

LMPK12010364

Formula

C₅₈H₆₅O₃₁

Exact Mass

Calculate m/z

1257.35099

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)

IPIBARRYAYFNQK-YXVDYGKOSA-O

InChi (Click to copy)

InChI=1S/C58H64O31/c1-22-53(89-40(65)12-6-23-3-8-27(9-4-23)82-56-49(74)46(71)43(68)37(87-56)20-79-39(64)11-7-24-5-10-29(61)30(62)13-24)48(73)52(77)55(81-22)80-21-38-44(69)47(72)51(76)58(88-38)85-35-18-28-32(83-54(35)25-14-31(63)41(66)34(15-25)78-2)16-26(60)17-33(28)84-57-50(75)45(70)42(67)36(19-59)86-57/h3-18,22,36-38,42-53,55-59,67-77H,19-21H2,1-2H3,(H4-,60,61,62,63,64,66)/p+1/b12-6+/t22-,36+,37+,38+,42+,43+,44+,45-,46-,47-,48-,49+,50+,51+,52+,53-,55+,56+,57+,58+/m0/s1

SMILES (Click to copy)

C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C(O)C=C2[O+]=C(C3C=C(OC)C(O)=C(O)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@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C\C7C=CC(O)=C(O)C=7)=O)O6)=CC=5)=O)[C@H](C)O4)O3)=CC=12