Structure Database (LMSD)

Common Name
Farfugin A
Systematic Name
(9S)-1,5,9-trimethyl-6,7,8,9-tetrahydrobenzo[e][1]benzofuran
Synonyms
LM ID
LMPR0103220001
Formula
C15H18O
Exact Mass
Calculate m/z
214.135765
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Farfugin sesquiterpenoids [PR010322]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Farfugium japonicum (#186951)
Magnoliopsida (#3398)
Skeletal Rearrangement of Furanoeremophilane-6β,10β-diol into Farfugin A, Farfugin B, and 6-[(4R)-Chloropentyl]-3,5-dimethylbenzofuran,
Bull Chem Soc Japan, 1977

String Representations

InChiKey (Click to copy)
QUNSESJRLJEVEV-VIFPVBQESA-N
InChi (Click to copy)
InChI=1S/C15H18O/c1-9-5-4-6-12-10(2)7-13-15(14(9)12)11(3)8-16-13/h7-9H,4-6H2,1-3H3/t9-/m0/s1
SMILES (Click to copy)
C1CC2C(C)=CC3OC=C(C)C=3C=2[C@@H](C)C1

Other Databases

CHEBI ID
137841
PubChem CID
42608143

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 3
Aromatic Rings 2
Rotatable Bonds 0
Van der Waals Molecular Volume 207.41
Topological Polar Surface Area 13.14
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 4.49
Molar Refractivity 67.04

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Created at
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Updated at
19th Sep 2024