Structure Database (LMSD)

Common Name
1-deoxy-11-oxopentalenic acid
Systematic Name
1-deoxy-11-oxopentalenic acid
Synonyms
LM ID
LMPR0103890003
Formula
C15H20O3
Exact Mass
Calculate m/z
248.141245
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]

String Representations

InChiKey (Click to copy)
QNHNMKVZFMGGJB-LIEMUPCESA-N
InChi (Click to copy)
InChI=1S/C15H20O3/c1-8-12(16)5-11-10(13(17)18)4-9-6-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,17,18)/t8-,9-,11+,15-/m1/s1
SMILES (Click to copy)
C1=C(C(O)=O)[C@]2([H])CC(=O)[C@@H](C)[C@@]32[C@@]1([H])CC(C)(C)C3

Other Databases

CHEBI ID
70797
PubChem CID
38356049

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 3
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 249.43
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 2.66
Molar Refractivity 66.93

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Updated at
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