1.0
2011-09-21 01:53:29 UTC
2019-11-26 03:21:30 UTC
FDB029297
Propenoylcarnitine
A human metabolite taken as a putative food compound of mammalian origin [HMDB]
Propenoyl-L-carnitine
C10H17NO4
215.2463
215.115758037
(3S)-3-(prop-2-enoyloxy)-4-(trimethylazaniumyl)butanoate
(3S)-3-(prop-2-enoyloxy)-4-(trimethylammonio)butanoate
C[N+](C)(C)C[C@H](CC([O-])=O)OC(=O)C=C
InChI=1S/C10H17NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h5,8H,1,6-7H2,2-4H3/t8-/m0/s1
YUCNWOKTRWJLGY-QMMMGPOBSA-N
belongs to the class of organic compounds known as acyl carnitines. These are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond.
Acyl carnitines
Organic compounds
Lipids and lipid-like molecules
Fatty Acyls
Fatty acid esters
Aliphatic acyclic compounds
Acrylic acid esters
Amines
Carbonyl compounds
Carboxylic acid salts
Carboxylic acids
Dicarboxylic acids and derivatives
Enoate esters
Hydrocarbon derivatives
Organic oxides
Organic salts
Organopnictogen compounds
Tetraalkylammonium salts
Acrylic acid ester
Acrylic acid or derivatives
Acyl-carnitine
Aliphatic acyclic compound
Alpha,beta-unsaturated carboxylic ester
Amine
Carbonyl group
Carboxylic acid
Carboxylic acid derivative
Carboxylic acid ester
Carboxylic acid salt
Dicarboxylic acid or derivatives
Enoate ester
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Organic salt
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Quaternary ammonium salt
Tetraalkylammonium salt
O-acyl-L-carnitine
O-propenoylcarnitine
Solid
logp
-2.22
logs
-3.66
solubility
5.90e-02 g/l
logp
-3.5
pka_strongest_acidic
4.13
pka_strongest_basic
-6.8
iupac
(3S)-3-(prop-2-enoyloxy)-4-(trimethylazaniumyl)butanoate
average_mass
215.2463
mono_mass
215.115758037
smiles
C[N+](C)(C)C[C@H](CC([O-])=O)OC(=O)C=C
formula
C10H17NO4
inchi
InChI=1S/C10H17NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h5,8H,1,6-7H2,2-4H3/t8-/m0/s1
inchikey
YUCNWOKTRWJLGY-QMMMGPOBSA-N
polar_surface_area
66.43
refractivity
77.28
polarizability
21.91
rotatable_bond_count
7
acceptor_count
3
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
15776
Specdb::CMs
174015
Specdb::MsMs
300964
Specdb::MsMs
300965
Specdb::MsMs
300966
Specdb::MsMs
343369
Specdb::MsMs
343370
Specdb::MsMs
343371
Specdb::MsMs
2877368
Specdb::MsMs
2877369
Specdb::MsMs
2877370
Specdb::NmrOneD
98798
Specdb::NmrOneD
98799
Specdb::NmrOneD
98800
Specdb::NmrOneD
98801
Specdb::NmrOneD
98802
Specdb::NmrOneD
98803
Specdb::NmrOneD
98804
Specdb::NmrOneD
98805
Specdb::NmrOneD
98806
Specdb::NmrOneD
98807
Specdb::NmrOneD
98808
Specdb::NmrOneD
98809
Specdb::NmrOneD
98810
Specdb::NmrOneD
98811
Specdb::NmrOneD
98812
Specdb::NmrOneD
98813
Specdb::NmrOneD
98814
Specdb::NmrOneD
98815
Specdb::NmrOneD
98816
Specdb::NmrOneD
98817
HMDB13124
Anatidae
Type 1
specific
Anatidae
8830
Beefalo
Type 1
specific
Bos taurus X Bison bison
297284
Bison
Type 1
specific
Bison bison
9901
Buffalo
Type 1
specific
Bubalus bubalis
89462
Cattle (Beef, Veal)
Type 1
specific
Bos taurus
9913
Chicken
Type 1
specific
Gallus gallus
9031
Columbidae (Dove, Pigeon)
Type 1
specific
Columbidae
8930
Cow milk, pasteurized, vitamin A + D added, 0% fat
Type 2
specific
Cow milk, pasteurized, vitamin A + D added, 1% fat
Type 2
specific
Cow milk, pasteurized, vitamin A + D added, 2% fat
Type 2
specific
Cow milk, pasteurized, vitamin D added, 3.25% fat
Type 2
specific
Deer
Type 1
specific
Cervidae
9850
Domestic goat
Type 1
specific
Capra aegagrus hircus
9925
Domestic pig
Type 1
specific
Sus scrofa domestica
9825
Elk
Type 1
specific
Cervus canadensis
1574408
Emu
Type 1
specific
Dromaius novaehollandiae
8790
European rabbit
Type 1
specific
Oryctolagus
9984
Greylag goose
Type 1
specific
Anser anser
8843
Guinea hen
Type 1
specific
Numida meleagris
8996
Horse
Type 1
specific
Equus caballus
9796
Mallard duck
Type 1
specific
Anas platyrhynchos
8839
Mountain hare
Type 1
specific
Lepus timidus
62621
Mule deer
Type 1
specific
Odocoileus
9871
Ostrich
Type 1
specific
Struthio camelus
8801
Pheasant
Type 1
specific
Phasianus colchicus
9054
Quail
Type 1
specific
Phasianidae
9005
Rabbit
Type 1
specific
Leporidae
9979
Rock ptarmigan
Type 1
specific
Lagopus muta
64668
Sheep (Mutton, Lamb)
Type 1
specific
Ovis aries
9940
Squab
Type 1
specific
Columba
8931
Turkey
Type 1
specific
Meleagris gallopavo
9103
Velvet duck
Type 1
specific
Melanitta fusca
371864
Wild boar
Type 1
specific
Sus scrofa
9823