Structure Database (LMSD)

Common Name
Angustone B
Systematic Name
5,7,2'-Trihydroxy-6-prenyl-6'',6''-dimethylpyrano[2'',3'':4',3']isoflavone
Synonyms
LM ID
LMPK12050322
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)
QQUXNFZAFOMGTQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H24O6/c1-13(2)5-6-15-18(26)11-20-21(23(15)28)24(29)17(12-30-20)14-7-8-19-16(22(14)27)9-10-25(3,4)31-19/h5,7-12,26-28H,6H2,1-4H3
SMILES (Click to copy)
C1(O)C(C/C=C(\C)/C)=C(O)C2C(=O)C(C3=C(O)C4C=CC(C)(C)OC=4C=C3)=COC=2C=1

Other Databases

CHEBI ID
178569
METABOLOMICS ID
FLIAALNP0015
PubChem CID
5481235

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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