Structure Database (LMSD)

Common Name
Lupinisol B
Systematic Name
Synonyms
LM ID
LMPK12050302
Formula
C25H26O7
Exact Mass
Calculate m/z
438.167855
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)
OFSUVJPCIYIGKX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H26O7/c1-12(2)5-6-15-18(26)8-7-14(23(15)29)17-11-32-21-10-20(28)16(9-19(27)13(3)4)24(30)22(21)25(17)31/h5,7-8,10-11,19,26-30H,3,6,9H2,1-2,4H3
SMILES (Click to copy)
C1(O)C(CC(O)C(=C)C)=C(O)C2C(=O)C(C3=C(O)C(C/C=C(/C)\C)=C(O)C=C3)=COC=2C=1

Other Databases

CHEBI ID
187043
METABOLOMICS ID
FLIAALNI0017
PubChem CID
14237669

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 406.41
Topological Polar Surface Area 131.36
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 5.46
Molar Refractivity 122.86

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Updated at
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