Structure Database (LMSD)

Common Name
Angustone A
Systematic Name
5,7,2',4'-Tetrahydroxy-6,3'-diprenylisoflavone
Synonyms
LM ID
LMPK12050291
Formula
C25H26O6
Exact Mass
Calculate m/z
422.17294
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)
KKFAKKIIFUFASS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H26O6/c1-13(2)5-7-16-19(26)10-9-15(23(16)28)18-12-31-21-11-20(27)17(8-6-14(3)4)24(29)22(21)25(18)30/h5-6,9-12,26-29H,7-8H2,1-4H3
SMILES (Click to copy)
C1(O)=CC2OC=C(C3C=CC(O)=C(C/C=C(/C)\C)C=3O)C(=O)C=2C(O)=C1C/C=C(\C)/C

Other Databases

METABOLOMICS ID
FLIAALNI0006
PubChem CID
15664151

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 397.62
Topological Polar Surface Area 111.13
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 6.20
Molar Refractivity 120.96

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Updated at
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