Structure Database (LMSD)

Common Name
Luteolin 3'-(4''-acetylglucuronide)
Systematic Name
Synonyms
LM ID
LMPK12110704
Formula
C23H20O13
Exact Mass
Calculate m/z
504.090395
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)
YXAMANJJQIUXMQ-UNRHHUQTSA-N
InChi (Click to copy)
InChI=1S/C23H20O13/c1-8(24)33-20-18(29)19(30)23(36-21(20)22(31)32)35-15-4-9(2-3-11(15)26)14-7-13(28)17-12(27)5-10(25)6-16(17)34-14/h2-7,18-21,23,25-27,29-30H,1H3,(H,31,32)/t18-,19-,20+,21+,23-/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](OC(C)=O)[C@@H](C(=O)O)O4)C=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FACGS0069
PubChem CID
10097618

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 412.19
Topological Polar Surface Area 215.49
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 2.75
Molar Refractivity 120.07

Admin

Created at
-
Updated at
4th Nov 2021