Structure Database (LMSD)

Common Name
Luteolin 5-(6''-malonylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12110689
Formula
C24H22O14
Exact Mass
Calculate m/z
534.10096
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
VEYQDRBZUNKCAF-ASDZUOGYSA-N
InChi (Click to copy)
InChI=1S/C24H22O14/c25-10-4-15-20(13(28)6-14(36-15)9-1-2-11(26)12(27)3-9)16(5-10)37-24-23(34)22(33)21(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,21-27,32-34H,7-8H2,(H,29,30)/t17-,21-,22+,23-,24-/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=CC=3)=CC(=O)C=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O2)=C1

Other Databases

METABOLOMICS ID
FL3FACGS0054
PubChem CID
14730808

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 438.28
Topological Polar Surface Area 235.72
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 2.40
Molar Refractivity 126.59

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Created at
-
Updated at
23rd Dec 2021