Structure Database (LMSD)

Common Name
Luteolin 3'-methyl ether 7-(3''-E-p-coumarylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12110786
Formula
C31H28O13
Exact Mass
Calculate m/z
608.152995
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
AZHOJNKUISNFQR-MCQBNALESA-N
InChi (Click to copy)
InChI=1S/C31H28O13/c1-40-23-10-16(5-8-19(23)34)22-13-21(36)27-20(35)11-18(12-24(27)42-22)41-31-29(39)30(28(38)25(14-32)43-31)44-26(37)9-4-15-2-6-17(33)7-3-15/h2-13,25,28-35,38-39H,14H2,1H3/b9-4+/t25-,28-,29-,30+,31-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](OC(/C=C/C3C=CC(O)=CC=3)=O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=C(OC)C(O)=CC=3)=CC(=O)C=2C(O)=C1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL3FADGS0020
PubChem CID
10100240

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 4
Rotatable Bonds 9
Van der Waals Molecular Volume 519.41
Topological Polar Surface Area 207.65
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 4.65
Molar Refractivity 156.37

Admin

Created at
-
Updated at
23rd Dec 2021