Structure Database (LMSD)

Common Name
Angustone C
Systematic Name
5,2',4'-Trihydroxy-3'-prenyl-6'',6''-dimethylpyrano[2'',3'':7,6]isoflavone
Synonyms
LM ID
LMPK12050324
Formula
C25H24O6
Exact Mass
Calculate m/z
420.15729
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/

String Representations

InChiKey (Click to copy)
BUYJDESZDWGXRM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H24O6/c1-13(2)5-6-15-18(26)8-7-14(22(15)27)17-12-30-20-11-19-16(9-10-25(3,4)31-19)23(28)21(20)24(17)29/h5,7-12,26-28H,6H2,1-4H3
SMILES (Click to copy)
C12OC(C)(C)C=CC1=C(O)C1C(=O)C(C3=C(O)C(C/C=C(/C)\C)=C(O)C=C3)=COC=1C=2

Other Databases

CHEBI ID
178570
METABOLOMICS ID
FLIAALNP0017
PubChem CID
14237658

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 385.26
Topological Polar Surface Area 102.20
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 6.46
Molar Refractivity 120.41

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Updated at
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