Structure Database (LMSD)

Common Name
Luteolin 7-(2''-p-coumaroylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12110687
Formula
C30H26O13
Exact Mass
Calculate m/z
594.137345
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)
WJKLNIWBASDDRQ-FKGBAZHISA-N
InChi (Click to copy)
InChI=1S/C30H26O13/c31-13-24-27(38)28(39)29(43-25(37)8-3-14-1-5-16(32)6-2-14)30(42-24)40-17-10-20(35)26-21(36)12-22(41-23(26)11-17)15-4-7-18(33)19(34)9-15/h1-12,24,27-35,38-39H,13H2/b8-3+/t24-,27-,28+,29-,30-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](OC(/C=C/C3C=CC(O)=CC=3)=O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=C(O)C(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FACGS0052
PubChem CID
101429555

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 4
Rotatable Bonds 8
Van der Waals Molecular Volume 502.11
Topological Polar Surface Area 218.65
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 4.34
Molar Refractivity 151.48

Admin

Created at
-
Updated at
23rd Dec 2021