Structure Database (LMSD)

Common Name
1-deoxypentalenic acid
Systematic Name
1-deoxypentalenic acid
Synonyms
LM ID
LMPR0103890004
Status
Active
Exact Mass
Calculate m/z
234.16198
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Streptomyces avermitilis (#33903)
Actinomycetia (#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

Other Databases

CHEBI ID
PubChem CID

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

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Created at
-
Updated at
23rd Jul 2021