Structure Database (LMSD)

Common Name
1-deoxypentalenic acid
Systematic Name
1-deoxypentalenic acid
Synonyms
LM ID
LMPR0103890004
Formula
C15H22O2
Exact Mass
Calculate m/z
234.16198
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]
Other sesquiterpenoids [PR010389]

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)
DCFDRCCHOOORSB-DSKWVYQCSA-N
InChi (Click to copy)
InChI=1S/C15H22O2/c1-9-4-5-12-11(13(16)17)6-10-7-14(2,3)8-15(9,10)12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,16,17)/t9-,10-,12+,15-/m1/s1
SMILES (Click to copy)
[C@@]12([H])[C@@]3([C@@]([H])(CC[C@H]3C)C(C(O)=O)=C1)CC(C)(C)C2

Other Databases

CHEBI ID
68832
PubChem CID
10988200

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 3
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 243.28
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 3.48
Molar Refractivity 66.54

Admin

Created at
-
Updated at
23rd Jul 2021