Structure Database (LMSD)

Common Name
4-O-alpha-Cadinylangolensin
Systematic Name
[R,(-)]-1-(2-Hydroxyphenyl-4-O-α-Cadinyl)-2-(4-methoxyphenyl)-1-propanone
Synonyms
LM ID
LMPK12160053
Formula
C31H40O4
Exact Mass
Calculate m/z
476.292661
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)
RVLYYCCWEKBFCF-KFEYKLBZSA-N
InChi (Click to copy)
InChI=1S/C31H40O4/c1-19(2)25-15-16-31(5,28-14-7-20(3)17-27(25)28)35-24-12-13-26(29(32)18-24)30(33)21(4)22-8-10-23(34-6)11-9-22/h8-13,17-19,21,25,27-28,32H,7,14-16H2,1-6H3/t21?,25?,27?,28?,31-/m0/s1
SMILES (Click to copy)
C1(O[C@]2(C)C3CCC(C)=CC3C(C(C)C)CC2)C=CC(C(=O)C(C)C2=CC=C(OC)C=C2)=C(O)C=1

Other Databases

CHEBI ID
185649
METABOLOMICS ID
FLIJ1ANR0001
PubChem CID
44260116

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 487.66
Topological Polar Surface Area 55.76
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 7.85
Molar Refractivity 140.92

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Created at
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Updated at
30th Jun 2025