LIPID MAPS

Structure Database (LMSD)

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Common Name

Pelargonin

Systematic Name

3,5-Bis(β-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium

Synonyms

Pelargonidin 3,5-diglucoside
Pelargonidin 3,5-di-beta-D-glucoside

LM ID

LMPK12010015

Formula

C₂₇H₃₁O₁₅

Exact Mass

Calculate m/z

595.166301

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

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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 glucosides in the maroon flowers of Pharbitis nil,
Phytochemistry, 1994

DOI: 10.1016/S0031-9422(00)94772-1

String Representations

InChiKey (Click to copy)

SLCKJKWFULXZBD-ZOTFFYTFSA-O

InChi (Click to copy)

InChI=1S/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1

SMILES (Click to copy)

C1(O)C=C2[O+]=C(C3C=CC(O)=CC=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC2=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=1

Other Databases

KEGG ID

CHEBI ID

METABOLOMICS ID

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 42

Rings 5

Aromatic Rings 3

Rotatable Bonds 7

Van der Waals Molecular Volume 493.21

Topological Polar Surface Area 254.66

Hydrogen Bond Donors 10

Hydrogen Bond Acceptors 15

logP 1.58

Molar Refractivity 144.28

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Created at

Updated at

28th Mar 2025