Structure Database (LMSD)

Common Name
Hispidulin 7-methylglucuronide
Systematic Name
Synonyms
LM ID
LMPK12111151
Formula
C23H22O12
Exact Mass
Calculate m/z
490.11113
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)
FAWDUWSALXIKNE-VLXBDIDVSA-N
InChi (Click to copy)
InChI=1S/C23H22O12/c1-31-20-14(34-23-19(29)17(27)18(28)21(35-23)22(30)32-2)8-13-15(16(20)26)11(25)7-12(33-13)9-3-5-10(24)6-4-9/h3-8,17-19,21,23-24,26-29H,1-2H3/t17-,18-,19+,21-,23+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)OC)O2)C=C2OC(C3C=CC(O)=CC=3)=CC(=O)C2=C(O)C=1OC

Other Databases

METABOLOMICS ID
FL3FEAGS0047
PubChem CID
15219280

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 406.04
Topological Polar Surface Area 187.42
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 12
logP 2.57
Molar Refractivity 119.80

Admin

Created at
-
Updated at
22nd Nov 2021