Structure Database (LMSD)

Systematic Name
5,7,8,2',4'-Pentahydroxyisoflavone
Synonyms
LM ID
LMPK12050441
Formula
C15H10O7
Exact Mass
Calculate m/z
302.042655
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)
LOLNVJIGYUJCIY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H10O7/c16-6-1-2-7(9(17)3-6)8-5-22-15-12(13(8)20)10(18)4-11(19)14(15)21/h1-5,16-19,21H
SMILES (Click to copy)
C1(O)C=C(O)C2C(=O)C(C3=C(O)C=C(O)C=C3)=COC=2C=1O

Other Databases

HMDB ID
HMDB0033264
CHEBI ID
174879
METABOLOMICS ID
FLIAFLNS0002
PubChem CID
44257373

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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