Structure Database (LMSD)

Common Name
Luteolin 3'-methyl ether 7-(6''-crotonylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12110784
Formula
C26H26O12
Exact Mass
Calculate m/z
530.14243
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)
OAZSPRBLFZZMMR-SFXFPITBSA-N
InChi (Click to copy)
InChI=1S/C26H26O12/c1-3-4-21(30)35-11-20-23(31)24(32)25(33)26(38-20)36-13-8-15(28)22-16(29)10-17(37-19(22)9-13)12-5-6-14(27)18(7-12)34-2/h3-10,20,23-28,31-33H,11H2,1-2H3/b4-3+/t20-,23-,24+,25-,26-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)/C=C/C)O2)=CC2OC(C3C=C(OC)C(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FADGS0018
PubChem CID
13872455

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 455.30
Topological Polar Surface Area 187.42
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 12
logP 3.80
Molar Refractivity 134.04

Admin

Created at
-
Updated at
4th Jan 2022