LIPID MAPS

Structure Database (LMSD)

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Common Name

Petanin

Systematic Name

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

Synonyms

LM ID

LMPK12010362

Formula

C₄₃H₄₉O₂₃

Exact Mass

Calculate m/z

933.26647

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

BXEZTCOKOLHMKY-PJUZUSDESA-O

InChi (Click to copy)

InChI=1S/C43H48O23/c1-16-39(66-29(48)8-5-17-3-6-19(45)7-4-17)35(54)38(57)41(60-16)59-15-28-32(51)34(53)37(56)43(65-28)63-26-13-21-23(61-40(26)18-9-22(47)30(49)25(10-18)58-2)11-20(46)12-24(21)62-42-36(55)33(52)31(50)27(14-44)64-42/h3-13,16,27-28,31-39,41-44,50-57H,14-15H2,1-2H3,(H3-,45,46,47,48,49)/p+1/t16-,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(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)=CC=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