Structure Database (LMSD)

Common Name
Lupinalbin B
Systematic Name
1,3,8-Trihydroxy-2- (3-methyl-2-butenyl) -11H-benzofuro [ 2,3-b ] [ 1 ] benzopyran-11-one
Synonyms
LM ID
LMPK12160005
Formula
C20H16O6
Exact Mass
Calculate m/z
352.09469
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Other Flavonoids [PK1216]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Lupinus albus (#3870)
Magnoliopsida (#3398)
New Coumaronochromones from White Lupin, Lupinus albus L. (Leguminosae),
Agric Biol Chem, 1985

String Representations

InChiKey (Click to copy)
NOYRXEKDLRHOOL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H16O6/c1-9(2)3-5-11-13(22)8-15-17(18(11)23)19(24)16-12-6-4-10(21)7-14(12)25-20(16)26-15/h3-4,6-8,21-23H,5H2,1-2H3
SMILES (Click to copy)
C1(O)=CC2OC3OC4C(=CC=C(O)C=4)C=3C(=O)C=2C(O)=C1C/C=C(\C)/C

Other Databases

METABOLOMICS ID
FLIG1LNI0003
PubChem CID
14309761

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 4
Rotatable Bonds 2
Van der Waals Molecular Volume 290.50
Topological Polar Surface Area 104.04
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 5.22
Molar Refractivity 98.00

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Created at
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Updated at
28th Feb 2025