1.0
2020-04-20 20:14:13 UTC
2020-04-21 18:03:44 UTC
FDB112377
3-Hydroxybutyrylcarnitine
C11H21NO5
247.291
247.14197278
(3S)-3-{[(3R)-3-hydroxybutanoyl]oxy}-4-(trimethylazaniumyl)butanoate
(3S)-3-{[(3R)-3-hydroxybutanoyl]oxy}-4-(trimethylammonio)butanoate
C[C@@H](O)CC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C
InChI=1S/C11H21NO5/c1-8(13)5-11(16)17-9(6-10(14)15)7-12(2,3)4/h8-9,13H,5-7H2,1-4H3/t8-,9+/m1/s1
UEFRDQSMQXDWTO-BDAKNGLRSA-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
Amines
Beta hydroxy acids and derivatives
Carbonyl compounds
Carboxylic acid esters
Carboxylic acid salts
Carboxylic acids
Dicarboxylic acids and derivatives
Hydrocarbon derivatives
Organic oxides
Organic salts
Organic zwitterions
Organopnictogen compounds
Secondary alcohols
Tetraalkylammonium salts
Acyl-carnitine
Alcohol
Aliphatic acyclic compound
Amine
Beta-hydroxy acid
Carbonyl group
Carboxylic acid
Carboxylic acid derivative
Carboxylic acid ester
Carboxylic acid salt
Dicarboxylic acid or derivatives
Hydrocarbon derivative
Hydroxy acid
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Organic salt
Organic zwitterion
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Quaternary ammonium salt
Secondary alcohol
Tetraalkylammonium salt
logp
-2.29
logs
-2.44
solubility
1.10e+00 g/l
logp
-4.6
pka_strongest_acidic
4.14
pka_strongest_basic
-2.6
iupac
(3S)-3-{[(3R)-3-hydroxybutanoyl]oxy}-4-(trimethylazaniumyl)butanoate
average_mass
247.291
mono_mass
247.14197278
smiles
C[C@@H](O)CC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C
formula
C11H21NO5
inchi
InChI=1S/C11H21NO5/c1-8(13)5-11(16)17-9(6-10(14)15)7-12(2,3)4/h8-9,13H,5-7H2,1-4H3/t8-,9+/m1/s1
inchikey
UEFRDQSMQXDWTO-BDAKNGLRSA-N
polar_surface_area
86.66
refractivity
83.46
polarizability
25.51
rotatable_bond_count
8
acceptor_count
4
donor_count
1
physiological_charge
0
formal_charge
0
Specdb::MsMs
2386463
Specdb::MsMs
2386464
Specdb::MsMs
2386465
Specdb::CMs
136886
Specdb::CMs
144620
Specdb::NmrOneD
98858
Specdb::NmrOneD
98859
Specdb::NmrOneD
98860
Specdb::NmrOneD
98861
Specdb::NmrOneD
98862
Specdb::NmrOneD
98863
Specdb::NmrOneD
98864
Specdb::NmrOneD
98865
Specdb::NmrOneD
98866
Specdb::NmrOneD
98867
Specdb::NmrOneD
98868
Specdb::NmrOneD
98869
Specdb::NmrOneD
98870
Specdb::NmrOneD
98871
Specdb::NmrOneD
98872
Specdb::NmrOneD
98873
Specdb::NmrOneD
98874
Specdb::NmrOneD
98875
Specdb::NmrOneD
98876
Specdb::NmrOneD
98877
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
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