Structure Database (LMSD)

Common Name
Pentalen-13-al
Systematic Name
Synonyms
LM ID
LMPR0103740001
Formula
C15H22O
Exact Mass
Calculate m/z
218.167065
Status
Curated
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]
Pentalenane sesquiterpenoids [PR010374]

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
Pubmed ID: 17017767

String Representations

InChiKey (Click to copy)
JWMGZDVPJPOYGL-SMOZSMSJSA-N
InChi (Click to copy)
InChI=1S/C15H22O/c1-10-4-5-13-11(8-16)6-12-7-14(2,3)9-15(10,12)13/h6,8,10,12-13H,4-5,7,9H2,1-3H3/t10-,12-,13?,15-/m1/s1
SMILES (Click to copy)
[C@@]12([H])CC(C)(C)C[C@]31[C@H](C)CCC3C(C=O)=C2

Other Databases

PubChem CID
42608188

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 3
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 234.49
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 3.59
Molar Refractivity 64.97

Admin

Created at
-
Updated at
23rd Jul 2021