LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Delphinidin 3-O-[6-O-(4-O-(4-O-(β-D-glucopyranosyl)-trans-p-coumaroyl)-α-L-rhamnopyranosyl)-β-D-glucopyranoside]-5-O-[β-D-glucopyranoside]

Synonyms

LM ID

LMPK12010324

Formula

C₄₈H₅₇O₂₈

Exact Mass

Calculate m/z

1081.303645

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)

URORPNMKBBEYKK-JTQIRMHASA-O

InChi (Click to copy)

InChI=1S/C48H56O28/c1-16-43(76-30(54)7-4-17-2-5-20(6-3-17)69-46-39(63)35(59)32(56)27(13-49)73-46)38(62)42(66)45(68-16)67-15-29-34(58)37(61)41(65)48(75-29)72-26-12-21-24(70-44(26)18-8-22(52)31(55)23(53)9-18)10-19(51)11-25(21)71-47-40(64)36(60)33(57)28(14-50)74-47/h2-12,16,27-29,32-43,45-50,56-66H,13-15H2,1H3,(H3-,51,52,53,55)/p+1/b7-4+/t16-,27+,28+,29+,32+,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43-,45+,46+,47+,48+/m0/s1

SMILES (Click to copy)

C1(O)=CC2[O+]=C(C3C=C(O)C(O)=C(O)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](OC(/C=C/C5C=CC(O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)=CC=5)=O)[C@H](C)O4)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1