LIPID MAPS

Structure Database (LMSD)

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Common Name

Malvidin 3-O-beta-D-sambubioside

Systematic Name

3-[2-O-(β-D-Xylopyranosyl)-β-D-glucopyranosyloxy]-5,7-dihydroxy-2-(3,5-dimethoxy-4-hydroxyphenyl)-1-benzopyrylium

Synonyms

LM ID

LMPK12010395

Formula

C₂₈H₃₃O₁₆

Exact Mass

Calculate m/z

625.176865

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/

Vaccinium padifolium (#180765)

Magnoliopsida (#3398)

Anthocyanins in blue berries of Vaccinium padifolium,
Phytochemistry, 1999

DOI: 10.1016/S0031-9422(99)00281-2

String Representations

InChiKey (Click to copy)

HJGHEPQTASNXPM-OPIYWAHHSA-O

InChi (Click to copy)

InChI=1S/C28H32O16/c1-38-16-3-10(4-17(39-2)21(16)34)25-18(7-12-13(31)5-11(30)6-15(12)41-25)42-28-26(23(36)22(35)19(8-29)43-28)44-27-24(37)20(33)14(32)9-40-27/h3-7,14,19-20,22-24,26-29,32-33,35-37H,8-9H2,1-2H3,(H2-,30,31,34)/p+1/t14-,19-,20+,22-,23+,24-,26-,27+,28-/m1/s1

SMILES (Click to copy)

C1(O)=CC(O)=CC2[O+]=C(C3C=C(OC)C(O)=C(OC)C=3)C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC1=2