Structure Database (LMSD)

Common Name
Lupinisolone A
Systematic Name
Synonyms
LM ID
LMPK12050210
Formula
C25H26O6
Exact Mass
Calculate m/z
422.17294
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)
CDLIAMHAUSAXIS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H26O6/c1-13(2)5-6-15-9-14(7-8-18(15)26)17-12-30-20-11-19-16(23(28)22(20)24(17)29)10-21(27)25(3,4)31-19/h5,7-9,11-12,21,26-28H,6,10H2,1-4H3
SMILES (Click to copy)
C12OC(C)(C)C(O)CC1=C(O)C1C(=O)C(C3=CC(C/C=C(/C)\C)=C(O)C=C3)=COC=1C=2

Other Databases

METABOLOMICS ID
FLIAAANP0010
PubChem CID
14237665

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 387.90
Topological Polar Surface Area 102.20
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 5.93
Molar Refractivity 119.93

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Updated at
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