Structure Database (LMSD)

Systematic Name
3S-5,7,3'-Trihydroxy-4'-methoxy-5'-prenylisoflavanone
Synonyms
LM ID
LMPK12050476
Formula
C21H22O6
Exact Mass
Calculate m/z
370.14164
Status
Curated
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/
Erythrina berteroana (#1471844)
Magnoliopsida (#3398)
An Antifungal Isoflavanone and a Structure Revision of a Flavanone from Erythrina berteroana.,
Planta Med, 1989
Pubmed ID: 17262415

String Representations

InChiKey (Click to copy)
GYRNAYOOXNCAQM-OAHLLOKOSA-N
InChi (Click to copy)
InChI=1S/C21H22O6/c1-11(2)4-5-12-6-13(7-17(24)21(12)26-3)15-10-27-18-9-14(22)8-16(23)19(18)20(15)25/h4,6-9,15,22-24H,5,10H2,1-3H3/t15-/m1/s1
SMILES (Click to copy)
C1(O)C=C(O)C2C(=O)[C@@H](C3=CC(O)=C(OC)C(C/C=C(\C)/C)=C3)COC=2C=1

Other Databases

METABOLOMICS ID
FLIBAENI0001
PubChem CID
7330526

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 344.60
Topological Polar Surface Area 98.29
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 3.96
Molar Refractivity 100.62

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Created at
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Updated at
12th Nov 2024