Structure Database (LMSD)

Systematic Name
Pelargonidin 3-(6''-malonylglucoside)
Synonyms
LM ID
LMPK12010030
Status
Active
Exact Mass
Calculate m/z
519.11387
Formula



Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

References

Taxonomy Information

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

Other Databases

KEGG ID
CHEBI ID
METABOLOMICS ID
PubChem CID

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