Structure Database (LMSD)

Common Name
Lupinisol A
Systematic Name
Synonyms
LM ID
LMPK12050198
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)
ALEUBOFIDHNMTA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H26O6/c1-13(2)5-6-16-9-15(7-8-19(16)26)18-12-31-22-11-21(28)17(10-20(27)14(3)4)24(29)23(22)25(18)30/h5,7-9,11-12,20,26-29H,3,6,10H2,1-2,4H3
SMILES (Click to copy)
C1(O)C(CC(O)C(=C)C)=C(O)C2C(=O)C(C3=CC(C/C=C(/C)\C)=C(O)C=C3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIAAANI0011
PubChem CID
14237668

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 397.62
Topological Polar Surface Area 111.13
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 5.75
Molar Refractivity 121.19

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Updated at
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