Structure Database (LMSD)

Systematic Name
Cyanidin 3-(6''-malonylglucoside)
Synonyms
  • Cyanidin-3-O-(6-O-malonyl-beta-D-glucopyranoside)
LM ID
LMPK12010135
Formula
C24H23O14
Exact Mass
Calculate m/z
535.108785
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)
ROQLTZUOXIQBDO-JZWLZXDTSA-O
InChi (Click to copy)
InChI=1S/C24H22O14/c25-10-4-13(27)11-6-16(23(36-15(11)5-10)9-1-2-12(26)14(28)3-9)37-24-22(34)21(33)20(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,20-22,24,32-34H,7-8H2,(H4-,25,26,27,28,29,30)/p+1/t17-,20-,21+,22-,24-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(O)C(O)=CC=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O3)=CC=2C(O)=C1

Other Databases

KEGG ID
C12643
CHEBI ID
31442
METABOLOMICS ID
FL7AACGL0026
PubChem CID
443915

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 439.60
Topological Polar Surface Area 237.04
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 2.12
Molar Refractivity 126.29

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Created at
-
Updated at
9th Dec 2021