LIPID MAPS

Structure Database (LMSD)

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Common Name

Salviamalvin

Systematic Name

3,5,7,4'-Tetrahydroxy-3',5'-dimethoxyflavylium 3-(6"-p-coumarylglucoside)-5-(6'''-malonylglucoside)

Synonyms

LM ID

LMPK12010391

Formula

C₄₂H₄₅O₂₁

Exact Mass

Calculate m/z

885.245341

Status

Curated

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/

Salvia farinacea (#268905)

Magnoliopsida (#3398)

Structure of anthocyanins in scarlet, purple, and blue flowers of Salvia,
Tetrahedron Letts, 1989

DOI: 10.1016/S0040-4039(00)70662-9

String Representations

InChiKey (Click to copy)

QNMMYAPDZHKBLE-WLMFONEZSA-O

InChi (Click to copy)

InChI=1S/C42H44O21/c1-18(43)10-32(47)58-17-30-35(50)36(51)38(53)41(62-30)60-25-14-22(45)13-24-23(25)15-28(40(59-24)20-11-26(55-2)33(48)27(12-20)56-3)61-42-39(54)37(52)34(49)29(63-42)16-57-31(46)9-6-19-4-7-21(44)8-5-19/h4-9,11-15,29-30,34-39,41-42,49-54H,10,16-17H2,1-3H3,(H2-,44,45,46,48)/p+1/t29-,30-,34-,35-,36+,37+,38-,39-,41-,42-/m1/s1

SMILES (Click to copy)

C1(O)=CC2[O+]=C(C3C=C(OC)C(O)=C(OC)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=CC(O)=CC=4)=O)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)C)O2)=C1