Structure Database (LMSD)

Common Name
4-O-Methylangolensin
Systematic Name
[R,(-)]-1-(2-Dihydroxyphenyl-4-O-Methyl)-2-(4-methoxyphenyl)-1-propanone
Synonyms
LM ID
LMPK12160609
Formula
C17H18O4
Exact Mass
Calculate m/z
286.12051
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)
Novel α-methyldeoxybenzoins from the heartwood of Pterocarpus angolensis D.C.: absolute configuration and conformation of the first sesquiterpenylangolensis, and X-ray crystal structure of 4-O-α-cadinylangolensin,
J Chem Soc Perkin Trans 1, 1980

String Representations

InChiKey (Click to copy)
MSNJGHGEOPDPGD-LLVKDONJSA-N
InChi (Click to copy)
InChI=1S/C17H18O4/c1-11(12-4-6-13(20-2)7-5-12)17(19)15-9-8-14(21-3)10-16(15)18/h4-11,18H,1-3H3/t11-/m1/s1
SMILES (Click to copy)
C1(OC)C=CC(C(=O)[C@H](C)C2=CC=C(OC)C=C2)=C(O)C=1

Other Databases

METABOLOMICS ID
FLIJ1ANS0003
PubChem CID
101668135

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 2
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 272.82
Topological Polar Surface Area 55.76
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 3.40
Molar Refractivity 80.40

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Created at
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Updated at
17th Apr 2025