Structure Database (LMSD)

Common Name
Lupinisoflavone M
Systematic Name
Synonyms
LM ID
LMPK12050183
Formula
C25H28O8
Exact Mass
Calculate m/z
456.17842
Status
Active
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)
IXEGNYHOJYAEHW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H28O8/c1-24(2,30)19(27)9-14-16(26)10-18-21(22(14)28)23(29)15(11-32-18)12-5-6-17-13(7-12)8-20(33-17)25(3,4)31/h5-7,10-11,19-20,26-28,30-31H,8-9H2,1-4H3
SMILES (Click to copy)
C1(O)C(CC(O)C(O)(C)C)=C(O)C2C(=O)C(C3=CC4CC(C(O)(C)C)OC=4C=C3)=COC=2C=1

Other Databases

CHEBI ID
185611
METABOLOMICS ID
FLIAAANF0003
PubChem CID
14728998

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 408.12
Topological Polar Surface Area 142.66
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 4.67
Molar Refractivity 123.83

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Updated at
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