Structure Database (LMSD)

Common Name
Isoangustone A
Systematic Name
5,7,3',4'-Tetrahydroxy-6,5'-diprenylisoflavone
Synonyms
LM ID
LMPK12050243
Formula
C25H26O6
Exact Mass
Calculate m/z
422.17294
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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)
QNLGNISMYMFVHP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H26O6/c1-13(2)5-7-15-9-16(10-20(27)23(15)28)18-12-31-21-11-19(26)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)C(C/C=C(\C)/C)=C(O)C2C(=O)C(C3=CC(C/C=C(/C)\C)=C(O)C(O)=C3)=COC=2C=1

Other Databases

HMDB ID
HMDB0038905
CHEBI ID
175387
METABOLOMICS ID
FLIAACNI0005
PubChem CID
21591148

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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