Structure Database (LMSD)

Common Name
Angolensin
Systematic Name
[R,(-)]-1-(2,4-Dihydroxyphenyl)-2-(4-methoxyphenyl)-1-propanone
Synonyms
LM ID
LMPK12160054
Formula
C16H16O4
Exact Mass
Calculate m/z
272.10486
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

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/
Pterocarpus angolensis (#182271)
Magnoliopsida (#3398)
The chemistry of extractives from hardwoods. Part VII. Constituents of muninga, the heartwood of pterocarpus angolensis. B : 2 : 4-dihydroxyphenyl 1-p-methoxyphenylethyl ketone (angolensin),
J Chem Soc, 1952
Pterocarpus angolensis (#182271)
Magnoliopsida (#3398)
The absolute configuration of (–)-angolensin,
Aus J Chem, 1965

String Representations

InChiKey (Click to copy)
CCOJFDRSZSSKOG-SNVBAGLBSA-N
InChi (Click to copy)
InChI=1S/C16H16O4/c1-10(11-3-6-13(20-2)7-4-11)16(19)14-8-5-12(17)9-15(14)18/h3-10,17-18H,1-2H3/t10-/m1/s1
SMILES (Click to copy)
C1(O)C=CC(C(=O)[C@H](C)C2=CC=C(OC)C=C2)=C(O)C=1

Other Databases

HMDB ID
HMDB0141947
CHEBI ID
113545
METABOLOMICS ID
FLIJ1ANS0001
PubChem CID
821428

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 2
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 255.52
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 3.09
Molar Refractivity 75.51

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Created at
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Updated at
17th Apr 2025