LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Cyanidin 3-O-[6-O-(malonyl)-β-D-glucopyranoside]-7-O-[6-O-(trans-p-coumaryl)-β-D-glucopyranoside]-3'-O-[6-O-(trans-4-O-(6-O-(trans-4-O-(β-D-glucopyranosyl)-p-coumaryl)-β-D-glucopyranoside]

Synonyms

LM ID

LMPK12010203

Formula

C₇₅H₈₁O₄₀

Exact Mass

Calculate m/z

1621.430425

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/

Bletilla striata (#78707)

Magnoliopsida (#3398)

Acylated cyanidin glycosides in the purple-red flowers of Bletilla striata,
Phytochemistry, 1995

DOI: 10.1016/0031-9422(95)00479-Q

String Representations

InChiKey (Click to copy)

DIBOOPKUGMVTHI-UHFPORIQSA-O

InChi (Click to copy)

InChI=1S/C75H80O40/c76-26-45-55(86)60(91)65(96)71(111-45)105-36-13-3-32(4-14-36)8-19-52(83)101-27-46-56(87)61(92)66(97)72(112-46)106-37-15-5-33(6-16-37)9-20-53(84)103-29-48-58(89)63(94)68(99)74(114-48)109-43-21-34(10-17-40(43)78)70-44(110-75-69(100)64(95)59(90)49(115-75)30-104-54(85)25-50(80)81)24-39-41(79)22-38(23-42(39)108-70)107-73-67(98)62(93)57(88)47(113-73)28-102-51(82)18-7-31-1-11-35(77)12-2-31/h1-24,45-49,55-69,71-76,86-100H,25-30H2,(H3-,77,78,79,80,81,82)/p+1/b19-8+,20-9+/t45-,46-,47-,48-,49-,55-,56-,57-,58-,59-,60+,61+,62+,63+,64+,65-,66-,67-,68-,69-,71-,72-,73-,74-,75-/m1/s1

SMILES (Click to copy)

C1(O)=CC(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)=CC2[O+]=C(C3C=CC(O)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C5C=CC(O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C7C=CC(O[C@H]8[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O8)=CC=7)=O)O6)=CC=5)=O)O4)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(CC(=O)O)=O)O3)=CC1=2