Structure Database (LMSD)

Systematic Name
5,7,3'-Trihydroxyisoflavone
Synonyms
LM ID
LMPK12050161
Formula
C15H10O5
Exact Mass
Calculate m/z
270.052825
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
QZKOCYLFGKLBDU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H10O5/c16-9-3-1-2-8(4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
SMILES (Click to copy)
C1(O)C=C(O)C2C(=O)C(C3=CC(O)=CC=C3)=COC=2C=1

Other Databases

HMDB ID
HMDB0129338
CHEBI ID
196249
METABOLOMICS ID
FLIAA9NS0004
PubChem CID
9795414

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 3
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 221.11
Topological Polar Surface Area 90.90
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 3.48
Molar Refractivity 73.02

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Updated at
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