1.0
2011-09-21 01:54:57 UTC
2015-07-21 06:59:42 UTC
FDB029384
2-Octenoylcarnitine
A human metabolite taken as a putative food compound of mammalian origin [HMDB]
Octenoyl-L-carnitine
C15H27NO4
285.3792
285.194008357
(4S)-4-[(2E)-oct-2-enoyloxy]-4-(trimethylazaniumyl)butanoate
(4S)-4-[(2E)-oct-2-enoyloxy]-4-(trimethylammonio)butanoate
CCCCC\C=C\C(=O)O[C@@H](CCC([O-])=O)[N+](C)(C)C
InChI=1S/C15H27NO4/c1-5-6-7-8-9-10-15(19)20-13(16(2,3)4)11-12-14(17)18/h9-10,13H,5-8,11-12H2,1-4H3/b10-9+/t13-/m0/s1
YMIVWYONPRZBEJ-LXKVQUBZSA-N
belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
Fatty acid esters
Organic compounds
Lipids and lipid-like molecules
Fatty Acyls
Fatty acid esters
Aliphatic acyclic compounds
Carbonyl compounds
Carboxylic acid salts
Carboxylic acids
Dicarboxylic acids and derivatives
Enoate esters
Hydrocarbon derivatives
Organic oxides
Organic salts
Organopnictogen compounds
Tetraalkylammonium salts
Aliphatic acyclic compound
Alpha,beta-unsaturated carboxylic ester
Carbonyl group
Carboxylic acid
Carboxylic acid derivative
Carboxylic acid ester
Carboxylic acid salt
Dicarboxylic acid or derivatives
Enoate ester
Fatty acid ester
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Organic salt
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Tetraalkylammonium salt
Solid
logp
-1.05
logs
-5.79
solubility
5.51e-04 g/l
logp
-0.97
pka_strongest_acidic
4.13
pka_strongest_basic
-6.9
iupac
(4S)-4-[(2E)-oct-2-enoyloxy]-4-(trimethylazaniumyl)butanoate
average_mass
285.3792
mono_mass
285.194008357
smiles
CCCCC\C=C\C(=O)O[C@@H](CCC([O-])=O)[N+](C)(C)C
formula
C15H27NO4
inchi
InChI=1S/C15H27NO4/c1-5-6-7-8-9-10-15(19)20-13(16(2,3)4)11-12-14(17)18/h9-10,13H,5-8,11-12H2,1-4H3/b10-9+/t13-/m0/s1
inchikey
YMIVWYONPRZBEJ-LXKVQUBZSA-N
polar_surface_area
66.43
refractivity
101.29
polarizability
32.59
rotatable_bond_count
11
acceptor_count
3
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
18131
Specdb::MsMs
306190
Specdb::MsMs
306191
Specdb::MsMs
306192
Specdb::MsMs
349744
Specdb::MsMs
349745
Specdb::MsMs
349746
HMDB13324