Structure Database (LMSD)

Common Name
Pectolinarigenin 7-(6''-methylglucuronide)
Systematic Name
Synonyms
LM ID
LMPK12111127
Formula
C24H24O12
Exact Mass
Calculate m/z
504.12678
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)
BWUMQHHQRFRBKZ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C24H24O12/c1-31-11-6-4-10(5-7-11)13-8-12(25)16-14(34-13)9-15(21(32-2)17(16)26)35-24-20(29)18(27)19(28)22(36-24)23(30)33-3/h4-9,18-20,22,24,26-29H,1-3H3
SMILES (Click to copy)
C1(OC2OC(C(OC)=O)C(O)C(O)C2O)=CC2OC(C3C=CC(OC)=CC=3)=CC(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL3FEAGS0023
PubChem CID
44258441

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 423.34
Topological Polar Surface Area 176.42
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 12
logP 2.87
Molar Refractivity 124.68

Admin

Created at
-
Updated at
-