Structure Database (LMSD)

Common Name
Apetalolide
Systematic Name
5-Methoxy-8,8-dimethyl-6-(2-methyl-1-oxo-2-butenyl)-4-phenyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-2-one
Synonyms
LM ID
LMPK12100025
Formula
C26H24O5
Exact Mass
Calculate m/z
416.162375
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]
Neoflavonoids [PK1210]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Calophyllum (#73121)
Magnoliopsida (#3398)
Constituents of calophyllum tomentosum and calophyllum apetalum nuts: Structure of a new 4-alkyl- and of two new 4-phenyl-coumarins.,
Tetrahedron Letts, 1967

String Representations

InChiKey (Click to copy)
IGOQXOXLHZFPHW-GIDUJCDVSA-N
InChi (Click to copy)
InChI=1S/C26H24O5/c1-6-15(2)22(28)21-24-17(12-13-26(3,4)31-24)23-20(25(21)29-5)18(14-19(27)30-23)16-10-8-7-9-11-16/h6-14H,1-5H3/b15-6+
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1OC(=O)C=C(C3C=CC=CC=3)C=1C(OC)=C2C(=O)/C(/C)=C/C

Other Databases

METABOLOMICS ID
FLNAA9NP0004
PubChem CID
11047986

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 391.13
Topological Polar Surface Area 67.81
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 6.99
Molar Refractivity 122.59

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Created at
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Updated at
9th Mar 2026