LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Cyanidin 3-O-[6-O-(malonyl)-β-D-glucopyranoside]-7-O-[6-O-(trans-caffeyl)-β-D-glucopyranoside]-3'-O-[6-O-(trans-4-O-(6-O-(trans-4-O-(β-D-glucopyranosyl)-caffeyl)-β-D-glucopyranosyl)-caffeyl)-β-D-glucopyranoside]

Synonyms

LM ID

LMPK12010204

Formula

C₇₅H₈₁O₄₃

Exact Mass

Calculate m/z

1669.41517

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)

FJMKZFRWAZTBGW-FRBGVBGCSA-O

InChi (Click to copy)

InChI=1S/C75H80O43/c76-23-45-55(89)60(94)66(100)72(114-45)110-40-10-2-29(16-38(40)81)5-13-52(86)105-25-47-57(91)62(96)67(101)73(116-47)111-41-11-3-30(17-39(41)82)6-14-53(87)106-26-48-58(92)63(97)68(102)74(117-48)112-43-18-31(7-9-35(43)78)70-44(113-75-69(103)64(98)59(93)49(118-75)27-107-54(88)22-50(83)84)21-33-36(79)19-32(20-42(33)109-70)108-71-65(99)61(95)56(90)46(115-71)24-104-51(85)12-4-28-1-8-34(77)37(80)15-28/h1-21,45-49,55-69,71-76,89-103H,22-27H2,(H6-,77,78,79,80,81,82,83,84,85)/p+1/b13-5+,14-6+/t45-,46-,47-,48-,49-,55-,56-,57-,58-,59-,60+,61+,62+,63+,64+,65-,66-,67-,68-,69-,71-,72-,73-,74-,75-/m1/s1

SMILES (Click to copy)

C1(O)=CC(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C3C=CC(O)=C(O)C=3)=O)O2)=CC2[O+]=C(C3C=CC(O)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C5C=C(O)C(O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C7C=C(O)C(O[C@H]8[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O8)=CC=7)=O)O6)=CC=5)=O)O4)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(CC(=O)O)=O)O3)=CC1=2