1.0
2019-08-07 21:59:06 UTC
2020-04-06 23:39:35 UTC
FDB036745
TG(i-21:0/12:0/i-13:0)
C49H94O6
779.285
778.705040747
(2S)-2-(dodecanoyloxy)-3-[(11-methyldodecanoyl)oxy]propyl 19-methylicosanoate
(2S)-2-(dodecanoyloxy)-3-[(11-methyldodecanoyl)oxy]propyl 19-methylicosanoate
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC
InChI=1S/C49H94O6/c1-6-7-8-9-10-18-25-31-36-41-49(52)55-46(43-54-48(51)40-35-30-26-21-23-28-33-38-45(4)5)42-53-47(50)39-34-29-24-20-17-15-13-11-12-14-16-19-22-27-32-37-44(2)3/h44-46H,6-43H2,1-5H3/t46-/m0/s1
NKOQDWPFAFRDRD-DXQCBLCSSA-N
belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
Triacylglycerols
Organic compounds
Lipids and lipid-like molecules
Glycerolipids
Triradylcglycerols
Aliphatic acyclic compounds
Carbonyl compounds
Carboxylic acid esters
Fatty acid esters
Hydrocarbon derivatives
Organic oxides
Tricarboxylic acids and derivatives
Aliphatic acyclic compound
Carbonyl group
Carboxylic acid derivative
Carboxylic acid ester
Fatty acid ester
Fatty acyl
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Triacyl-sn-glycerol
Tricarboxylic acid or derivatives
logp
10.20
logs
-7.84
solubility
1.12e-05 g/l
logp
17.72
pka_strongest_basic
-6.6
iupac
(2S)-2-(dodecanoyloxy)-3-[(11-methyldodecanoyl)oxy]propyl 19-methylicosanoate
average_mass
779.285
mono_mass
778.705040747
smiles
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC
formula
C49H94O6
inchi
InChI=1S/C49H94O6/c1-6-7-8-9-10-18-25-31-36-41-49(52)55-46(43-54-48(51)40-35-30-26-21-23-28-33-38-45(4)5)42-53-47(50)39-34-29-24-20-17-15-13-11-12-14-16-19-22-27-32-37-44(2)3/h44-46H,6-43H2,1-5H3/t46-/m0/s1
inchikey
NKOQDWPFAFRDRD-DXQCBLCSSA-N
polar_surface_area
78.9
refractivity
231.98
polarizability
104.42
rotatable_bond_count
46
acceptor_count
3
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::MsMs
661054
Specdb::MsMs
661055
Specdb::MsMs
661056
Specdb::MsMs
961063
Specdb::MsMs
961064
Specdb::MsMs
961065
Specdb::MsMs
2321719
Specdb::MsMs
2321720
Specdb::MsMs
2321721
Specdb::MsMs
2602826
Specdb::MsMs
2602827
Specdb::MsMs
2602828
Specdb::MsMs
2613433
Specdb::MsMs
2613434
Specdb::MsMs
2613435
Specdb::MsMs
2701735
Specdb::MsMs
2701736
Specdb::MsMs
2701737
Specdb::MsMs
2758734
Specdb::MsMs
2758735
Specdb::MsMs
2758736
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