Structure Database (LMSD)

Common Name
(+)-Bicyclohumulenone
Systematic Name
Synonyms
LM ID
LMPR0103130001
Formula
C15H24O
Exact Mass
Calculate m/z
220.182715
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Marchantiophyta (#3195)
Total Synthesis of (+)-Bicyclohumulenone,
Chem Letts, 1992

String Representations

InChiKey (Click to copy)
JKPHAPPVNYODTG-WYJARBCXSA-N
InChi (Click to copy)
InChI=1S/C15H24O/c1-11-5-6-13(16)15(4)10-12(15)9-14(2,3)8-7-11/h7,12H,5-6,8-10H2,1-4H3/b11-7+/t12-,15-/m0/s1
SMILES (Click to copy)
C1C(=O)[C@]2(C)[C@]([H])(C2)CC(C)(C)CC=C(C)C1

Other Databases

CHEBI ID
187588
PubChem CID
42608140

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 2
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 246.85
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 4.13
Molar Refractivity 67.23

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Updated at
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