Structure Database (LMSD)

Common Name
Melanoxetin
Systematic Name
3,7,8,3',4'-Pentahydroxyflavone
Synonyms
LM ID
LMPK12111605
Formula
C15H10O7
Exact Mass
Calculate m/z
302.042655
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)
RHTZDFORBKRGQU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H10O7/c16-8-3-1-6(5-10(8)18)14-13(21)11(19)7-2-4-9(17)12(20)15(7)22-14/h1-5,16-18,20-21H
SMILES (Click to copy)
C1(O)=C(O)C2OC(C3C=C(O)C(O)=CC=3)=C(O)C(=O)C=2C=C1

Other Databases

METABOLOMICS ID
FL5F3CNS0001
PubChem CID
15560442

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

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Updated at
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