Structure Database (LMSD)

Common Name
Robinetin
Systematic Name
3,7,3',4',5'-Pentahydroxyflavone
Synonyms
LM ID
LMPK12111577
Formula
C15H10O7
Exact Mass
Calculate m/z
302.042655
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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)
SOEDEYVDCDYMMH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=C(O)C=3)=C(O)C(=O)C=2C=C1

Other Databases

KEGG ID
C10177
CHEBI ID
8876
METABOLOMICS ID
FL5F1GNS0001
PubChem CID
5281692
Cayman ID
35272
PDB ID
LKR

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 238.69
Topological Polar Surface Area 131.36
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 2.89
Molar Refractivity 76.35

Admin

Created at
-
Updated at
30th Oct 2023