Structure Database (LMSD)

Common Name
Bitalosidin
Systematic Name
5,6,7,8,3',4'-Hexahydroxyflavone
Synonyms
  • Bitalgenin
LM ID
LMPK12111482
Formula
C15H10O8
Exact Mass
Calculate m/z
318.03757
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)
MRXFJHKMONZNHG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)9-4-8(18)10-11(19)12(20)13(21)14(22)15(10)23-9/h1-4,16-17,19-22H
SMILES (Click to copy)
C12C(=O)C=C(C3C=CC(O)=C(O)C=3)OC=1C(O)=C(O)C(O)=C2O

Other Databases

HMDB ID
HMDB0140531
METABOLOMICS ID
FL3FGCNS0015
PubChem CID
14515885

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 247.48
Topological Polar Surface Area 151.59
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 8
logP 2.59
Molar Refractivity 78.02

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Updated at
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