LIPID MAPS

Structure Database (LMSD)

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Common Name

Malvidin 3-O-(6-O-(4-O-alpha-rhamnopyranosyl-beta-glucopyranoside)-5-O-(6-O-malonyl-beta-glucopyranoside)

Systematic Name

2-(4-Hydroxy-3,5-dimethoxyphenyl)-3-[(6-O-α-L-rhamnopyranosyl-β-D-glucopyranosyl)oxy]-5-[[6-O-(carboxyacetyl)-β-D-glucopyranosyl]oxy]-7-hydroxy-1-benzopyrylium

Synonyms

LM ID

LMPK12010399

Formula

C₃₈H₄₇O₂₄

Exact Mass

Calculate m/z

887.245736

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/

Oxalis triangularis (#519208)

Magnoliopsida (#3398)

Acylated anthocyanins from leaves of Oxalis triangularis.,
Phytochemistry, 2005

Pubmed ID: 15921712

String Representations

InChiKey (Click to copy)

NQHOVUXXRSORBV-AASSCGIYSA-O

InChi (Click to copy)

InChI=1S/C38H46O24/c1-12-25(43)29(47)32(50)36(57-12)56-11-22-28(46)31(49)34(52)38(62-22)60-20-8-15-16(58-35(20)13-4-18(53-2)26(44)19(5-13)54-3)6-14(39)7-17(15)59-37-33(51)30(48)27(45)21(61-37)10-55-24(42)9-23(40)41/h4-8,12,21-22,25,27-34,36-38,43,45-52H,9-11H2,1-3H3,(H2-,39,40,41,44)/p+1/t12-,21+,22+,25-,27+,28+,29+,30-,31-,32+,33+,34+,36+,37+,38+/m0/s1

SMILES (Click to copy)

C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(CC(=O)O)=O)O2)=CC(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](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)=CC1=2