LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Pelargonidin 3-O-[2-O-(6-O-(trans-3-O-(β-D-glucopyranosyl)caffeyl)-β-D-glucopyranosyl)-6-O-(trans-4-O-(6-O-trans-3-O-(β-D-glucopyranosyl)caffeyl)-β-D-glucopyranosyl)caffeyl)-D-glucopyranoside]]-5-O-[β-D-glucopyranoside]

Synonyms

LM ID

LMPK12010066

Formula

C₇₈H₈₉O₄₄

Exact Mass

Calculate m/z

1729.472687

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/

Ipomoea nil (#35883)

Magnoliopsida (#3398)

Acylated pelargonidin glycosides in the red-purple flowers of pharbitis nil,
Phytochemistry, 1992

DOI: 10.1016/0031-9422(91)83056-Q

String Representations

InChiKey (Click to copy)

FFELXYXBJVVYRJ-UKHBLKPKSA-O

InChi (Click to copy)

InChI=1S/C78H88O44/c79-23-45-54(90)60(96)66(102)74(116-45)112-41-21-34(83)20-40-35(41)22-44(71(110-40)32-7-9-33(82)10-8-32)115-78-72(122-77-70(106)64(100)58(94)49(120-77)27-108-53(89)16-6-31-2-12-37(85)43(19-31)114-76-68(104)62(98)56(92)47(25-81)118-76)65(101)59(95)50(121-78)28-109-51(87)14-4-29-3-13-39(38(86)17-29)111-73-69(105)63(99)57(93)48(119-73)26-107-52(88)15-5-30-1-11-36(84)42(18-30)113-75-67(103)61(97)55(91)46(24-80)117-75/h1-22,45-50,54-70,72-81,90-106H,23-28H2,(H4-,82,83,84,85,86,88,89)/p+1/b14-4+/t45-,46-,47-,48-,49-,50-,54-,55-,56-,57-,58-,59-,60+,61+,62+,63+,64+,65+,66-,67-,68-,69-,70-,72-,73-,74-,75-,76-,77+,78-/m1/s1

SMILES (Click to copy)

C1C(C2C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C5C=C(O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)C(O)=CC=5)=O)O4)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=C(O)C(O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C6C=CC(O)=C(O[C@H]7[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O7)C=6)=O)O5)=CC=4)=O)O3)=CC3C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC(O)=CC=3[O+]=2)=CC=C(O)C=1