LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Delphinidin 3-glucoside-7,3',5'-tri(6-O-p-coumaroyl-β-glucoside)

Synonyms

LM ID

LMPK12010309

Formula

C₆₆H₆₉O₃₃

Exact Mass

Calculate m/z

1389.372121

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/

Dianella nigra (#217991)

Magnoliopsida (#3398)

Deep blue anthocyanins from blue Dianellaberries,
Phytochemistry, 2001

DOI: 10.1016/S0031-9422(01)00343-0

String Representations

InChiKey (Click to copy)

LZMJIHMTGPMNTM-CSCCHIKFSA-O

InChi (Click to copy)

InChI=1S/C66H68O33/c67-24-42-50(76)54(80)59(85)66(96-42)95-41-23-36-37(71)21-35(91-63-58(84)55(81)51(77)43(97-63)25-88-46(72)16-7-28-1-10-32(68)11-2-28)22-38(36)92-62(41)31-19-39(93-64-60(86)56(82)52(78)44(98-64)26-89-47(73)17-8-29-3-12-33(69)13-4-29)49(75)40(20-31)94-65-61(87)57(83)53(79)45(99-65)27-90-48(74)18-9-30-5-14-34(70)15-6-30/h1-23,42-45,50-61,63-67,76-87H,24-27H2,(H4-,68,69,70,71,72,73,74,75)/p+1/t42-,43-,44-,45-,50-,51-,52-,53-,54+,55+,56+,57+,58-,59-,60-,61-,63-,64-,65-,66-/m1/s1

SMILES (Click to copy)

C1(O)C=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C3C=CC(O)=CC=3)=O)O2)C=C2[O+]=C(C3C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C5C=CC(O)=CC=5)=O)O4)C(O)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C5C=CC(O)=CC=5)=O)O4)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=12