Structure Database (LMSD)

Common Name
Luteolin 7-(6''-ferulylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12110698
Formula
C31H28O14
Exact Mass
Calculate m/z
624.14791
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)
YUOAFHLRJCYEDE-PDXMVJPDSA-N
InChi (Click to copy)
InChI=1S/C31H28O14/c1-41-23-8-14(2-5-18(23)33)3-7-26(37)42-13-25-28(38)29(39)30(40)31(45-25)43-16-10-20(35)27-21(36)12-22(44-24(27)11-16)15-4-6-17(32)19(34)9-15/h2-12,25,28-35,38-40H,13H2,1H3/b7-3+/t25-,28-,29+,30-,31-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C3C=CC(O)=C(OC)C=3)=O)O2)=CC2OC(C3C=C(O)C(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FACGS0063
PubChem CID
21721978

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 4
Rotatable Bonds 9
Van der Waals Molecular Volume 528.20
Topological Polar Surface Area 227.88
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 4.35
Molar Refractivity 158.03

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Created at
-
Updated at
23rd Dec 2021