Structure Database (LMSD)

Systematic Name
7,2'-Dihydroxy-6-methoxyisoflavone
Synonyms
LM ID
LMPK12050093
Formula
C16H12O5
Exact Mass
Calculate m/z
284.068475
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]
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)
NZKZXXZIAHQNLV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O5/c1-20-15-6-10-14(7-13(15)18)21-8-11(16(10)19)9-4-2-3-5-12(9)17/h2-8,17-18H,1H3
SMILES (Click to copy)
C1(O)C(OC)=CC2C(=O)C(C3=C(O)C=CC=C3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIA28NS0001
PubChem CID
44257241

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 3
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 238.41
Topological Polar Surface Area 79.90
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.78
Molar Refractivity 77.91

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Updated at
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