Structure Database (LMSD)

Systematic Name
(3R)-7,2',3'-Trihydroxy-4'-methoxyisoflavanone
Synonyms
LM ID
LMPK12050471
Formula
C16H14O6
Exact Mass
Calculate m/z
302.07904
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)
DIBYNSQDXNQPSM-NSHDSACASA-N
InChi (Click to copy)
InChI=1S/C16H14O6/c1-21-12-5-4-9(15(19)16(12)20)11-7-22-13-6-8(17)2-3-10(13)14(11)18/h2-6,11,17,19-20H,7H2,1H3/t11-/m0/s1
SMILES (Click to copy)
C1(O)C=CC2C(=O)[C@H](C3=C(O)C(O)=C(OC)C=C3)COC=2C=1

Other Databases

CHEBI ID
197254
METABOLOMICS ID
FLIB1LNS0012
PubChem CID
14353662

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 260.74
Topological Polar Surface Area 98.29
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 2.46
Molar Refractivity 77.49

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Updated at
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