LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Cyanidin 3-O-[2-O-(6-O-E-coumaroyl-β-D-glucopyanosyl)]-{6-O-[4-O-(6-O-E-coumaroyl-β-D-glucopyranosyl)-E-caffeoyl]-β-D-glucopyranosyl}-5-O-β-D-glucopyranoside

Synonyms

LM ID

LMPK12010209

Formula

C₆₆H₆₉O₃₃

Exact Mass

Calculate m/z

1389.37212

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)

DESIAOCLZCPBTI-GAFDKHKYSA-O

InChi (Click to copy)

InChI=1S/C66H68O33/c67-24-43-50(77)54(81)58(85)64(95-43)93-41-22-34(70)21-40-35(41)23-42(61(91-40)31-9-14-36(71)37(72)20-31)94-66-62(99-65-60(87)56(83)52(79)45(97-65)26-89-48(75)17-7-29-3-12-33(69)13-4-29)57(84)53(80)46(98-66)27-90-49(76)18-8-30-5-15-39(38(73)19-30)92-63-59(86)55(82)51(78)44(96-63)25-88-47(74)16-6-28-1-10-32(68)11-2-28/h1-23,43-46,50-60,62-67,77-87H,24-27H2,(H5-,68,69,70,71,72,73,74,75)/p+1/b18-8+/t43-,44-,45-,46-,50-,51-,52-,53-,54+,55+,56+,57+,58-,59-,60-,62-,63-,64-,65+,66-/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=CC(O)=CC=5)=O)O4)[C@@H](O)[C@H](O)[C@@H](COC(=O)/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)=CC=6)=O)O5)=CC=4)O3)=CC=12