Structure Database (LMSD)

Common Name
Lupinisolone B
Systematic Name
Synonyms
LM ID
LMPK12050323
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)
KOEOXESSOFRMKA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H26O7/c1-12(2)5-6-14-17(26)10-19-21(23(14)29)24(30)16(11-31-19)13-7-8-18-15(22(13)28)9-20(27)25(3,4)32-18/h5,7-8,10-11,20,26-29H,6,9H2,1-4H3
SMILES (Click to copy)
C1(O)C(C/C=C(\C)/C)=C(O)C2C(=O)C(C3=C(O)C4CC(O)C(C)(C)OC=4C=C3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIAALNP0016
PubChem CID
14237666

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 396.69
Topological Polar Surface Area 122.43
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 5.63
Molar Refractivity 121.60

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Updated at
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