Structure Database (LMSD)

Systematic Name
Pelargonidin 3-(6''-malonylglucoside)
Synonyms
LM ID
LMPK12010030
Formula
C24H23O13
Exact Mass
Calculate m/z
519.11387
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Anthocyanidins [PK1201]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
XLZUBCUKXQFBKB-JZWLZXDTSA-O
InChi (Click to copy)
InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)23-16(7-13-14(27)5-12(26)6-15(13)35-23)36-24-22(33)21(32)20(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,20-22,24,31-33H,8-9H2,(H3-,25,26,27,28,29)/p+1/t17-,20-,21+,22-,24-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=CC(O)=CC=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(CC(O)=O)=O)O3)=CC=2C(O)=C1

Other Databases

KEGG ID
C12642
CHEBI ID
31965
METABOLOMICS ID
FL7AAAGL0016
PubChem CID
443913

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 430.81
Topological Polar Surface Area 216.81
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 2.42
Molar Refractivity 124.62

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Created at
-
Updated at
9th Dec 2021