LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Systematic Name

Cyanidin 3-O-[2-O-(6-O-(trans-3-O-(β-D-glucopyranosyl)caffeyl)-β-D-glucopyranosyl)-6-O-(trans-4-O-(6-O-(trans-caffeyl)-β-D-glucopyranposyl)caffeyl)-β-D-glucopyranoside]-5-O-[β-D-glucopyranoside]

Synonyms

LM ID

LMPK12010210

Formula

C₇₂H₇₉O₄₀

Exact Mass

Calculate m/z

1583.414775

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/

String Representations

InChiKey (Click to copy)

GCCDPPQEZBMKPT-PNXRLUPQSA-O

InChi (Click to copy)

InChI=1S/C72H78O40/c73-22-44-52(85)57(90)62(95)69(107-44)104-41-20-31(75)19-40-32(41)21-43(66(102-40)30-7-10-34(77)37(80)18-30)106-72-67(112-71-65(98)60(93)55(88)47(110-71)25-100-51(84)14-6-29-2-9-35(78)42(17-29)105-70-63(96)58(91)53(86)45(23-74)108-70)61(94)56(89)48(111-72)26-101-50(83)13-5-28-3-11-39(38(81)16-28)103-68-64(97)59(92)54(87)46(109-68)24-99-49(82)12-4-27-1-8-33(76)36(79)15-27/h1-21,44-48,52-65,67-74,85-98H,22-26H2,(H6-,75,76,77,78,79,80,81,82,84)/p+1/b13-5+/t44-,45-,46-,47-,48-,52-,53-,54-,55-,56-,57+,58+,59+,60+,61+,62-,63-,64-,65-,67-,68-,69-,70-,71+,72-/m1/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(O)C(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=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[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C6C=CC(O)=C(O)C=6)=O)O5)=CC=4)=O)O3)=CC=12