Structure Database (LMSD)

Systematic Name
3-Methoxy-6,7,3',4'-tetrahydroxyflavone
Synonyms
LM ID
LMPK12111594
Formula
C16H12O7
Exact Mass
Calculate m/z
316.058305
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
IPNIQWBEBIDVGQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O7/c1-22-16-14(21)8-5-11(19)12(20)6-13(8)23-15(16)7-2-3-9(17)10(18)4-7/h2-6,17-20H,1H3
SMILES (Click to copy)
C12C(=O)C(OC)=C(C3C=C(O)C(O)=CC=3)OC=1C=C(O)C(O)=C2

Other Databases

METABOLOMICS ID
FL5F2CNS0003
PubChem CID
44258696

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 255.99
Topological Polar Surface Area 120.36
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 3.19
Molar Refractivity 81.24

Admin

Created at
-
Updated at
-