LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Malvidin 3-O-(6-O-(4-O-(4-O-(6-O-feruloyl-β-D-glucopyranosyl)-E-p-coumaroyl)-α-rhamnosyl)-β-D-glucopyranoside)-5-O-β-D-glucopyranoside

Synonyms

LM ID

LMPK12010403

Formula

C₆₀H₆₉O₃₁

Exact Mass

Calculate m/z

1285.38229

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/

String Representations

InChiKey (Click to copy)

LSCQMHPBMUDNRC-GBFSMSGTSA-O

InChi (Click to copy)

InChI=1S/C60H68O31/c1-24-55(91-42(65)14-8-25-5-10-29(11-6-25)84-58-51(74)48(71)45(68)39(89-58)22-81-41(64)13-9-26-7-12-31(63)34(15-26)78-2)50(73)54(77)57(83-24)82-23-40-46(69)49(72)53(76)60(90-40)87-37-20-30-32(85-56(37)27-16-35(79-3)43(66)36(17-27)80-4)18-28(62)19-33(30)86-59-52(75)47(70)44(67)38(21-61)88-59/h5-20,24,38-40,44-55,57-61,67-77H,21-23H2,1-4H3,(H2-,62,63,64,66)/p+1/b14-8+/t24-,38+,39+,40+,44+,45+,46+,47-,48-,49-,50-,51+,52+,53+,54+,55-,57+,58+,59+,60+/m0/s1

SMILES (Click to copy)

O=C(O[C@H]1[C@H](C)O[C@@H](OC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](OC3C(C4C=C(OC)C(O)=C(OC)C=4)=[O+]C4C=C(O)C=C(O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)C=4C=3)O2)[C@H](O)[C@@H]1O)/C=C/C1C=CC(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C3C=CC(O)=C(OC)C=3)=O)O2)=CC=1