Structure Database (LMSD)

Common Name
Luteolin 3'-methyl ether 7-malonylglucoside
Systematic Name
Synonyms
LM ID
LMPK12110785
Formula
C25H24O14
Exact Mass
Calculate m/z
548.11661
Status
Curated
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)
PLQBKZOSLQNLOX-GOZZSVHWSA-N
InChi (Click to copy)
InChI=1S/C25H24O14/c1-35-16-4-10(2-3-12(16)26)15-7-14(28)21-13(27)5-11(6-17(21)38-15)37-25-24(34)23(33)22(32)18(39-25)9-36-20(31)8-19(29)30/h2-7,18,22-27,32-34H,8-9H2,1H3,(H,29,30)/t18-,22-,23+,24-,25-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O2)=CC2OC(C3C=C(OC)C(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FADGS0019
PubChem CID
131752190

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 4
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 455.58
Topological Polar Surface Area 224.72
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 14
logP 2.70
Molar Refractivity 131.48

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Created at
-
Updated at
23rd Dec 2021