Structure Database (LMSD)
Common Name
pentalenene
Systematic Name
Synonyms
3D model of pentalenene
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
Level 4 Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Streptomyces avermitilis
(#33903)
Actinomycetes
(#1760)
Pentalenolactone biosynthesis. Molecular cloning and assignment of biochemical function to PtlI, a cytochrome P450 of Streptomyces avermitilis.,
J Am Chem Soc, 2006
J Am Chem Soc, 2006
Pubmed ID:
17017767
DOI:
10.1021/ja0639214
String Representations
InChiKey (Click to copy)
YGIVIHRLDOVJLL-GUIRCDHDSA-N
InChi (Click to copy)
InChI=1S/C15H24/c1-10-7-12-8-14(3,4)9-15(12)11(2)5-6-13(10)15/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12-,13+,15-/m1/s1
SMILES (Click to copy)
[C@@]12([H])CC(C)(C)C[C@]31[C@H](C)CC[C@H]3C(C)=C2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
15
Rings
3
Aromatic Rings
Rotatable Bonds
Van der Waals Molecular Volume
228.34
Topological Polar Surface Area
0.00
Hydrogen Bond Donors
Hydrogen Bond Acceptors
logP
4.42
Molar Refractivity
64.58
Admin
Created at
23rd Jul 2021
Updated at
23rd Jul 2021