1.0
2019-08-07 22:35:04 UTC
2020-04-06 23:39:38 UTC
FDB037288
TG(i-21:0/i-15:0/i-14:0)
C53H102O6
835.393
834.767641004
(2S)-2-[(13-methyltetradecanoyl)oxy]-3-[(12-methyltridecanoyl)oxy]propyl 19-methylicosanoate
(2S)-2-[(13-methyltetradecanoyl)oxy]-3-[(12-methyltridecanoyl)oxy]propyl 19-methylicosanoate
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C
InChI=1S/C53H102O6/c1-47(2)39-33-27-21-15-12-10-8-7-9-11-13-17-24-30-36-42-51(54)57-45-50(46-58-52(55)43-37-31-25-20-19-23-29-35-41-49(5)6)59-53(56)44-38-32-26-18-14-16-22-28-34-40-48(3)4/h47-50H,7-46H2,1-6H3/t50-/m0/s1
JKVGQGTWWIJQSH-DPDRHGIRSA-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
10.17
logs
-7.92
solubility
9.96e-06 g/l
logp
19.34
pka_strongest_basic
-6.6
iupac
(2S)-2-[(13-methyltetradecanoyl)oxy]-3-[(12-methyltridecanoyl)oxy]propyl 19-methylicosanoate
average_mass
835.393
mono_mass
834.767641004
smiles
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C
formula
C53H102O6
inchi
InChI=1S/C53H102O6/c1-47(2)39-33-27-21-15-12-10-8-7-9-11-13-17-24-30-36-42-51(54)57-45-50(46-58-52(55)43-37-31-25-20-19-23-29-35-41-49(5)6)59-53(56)44-38-32-26-18-14-16-22-28-34-40-48(3)4/h47-50H,7-46H2,1-6H3/t50-/m0/s1
inchikey
JKVGQGTWWIJQSH-DPDRHGIRSA-N
polar_surface_area
78.9
refractivity
250.34
polarizability
112.65
rotatable_bond_count
49
acceptor_count
3
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
233322
Specdb::MsMs
574294
Specdb::MsMs
574295
Specdb::MsMs
574296
Specdb::MsMs
926236
Specdb::MsMs
926237
Specdb::MsMs
926238
Specdb::MsMs
2680290
Specdb::MsMs
2680291
Specdb::MsMs
2680292
Specdb::MsMs
2760979
Specdb::MsMs
2760980
Specdb::MsMs
2760981
Specdb::MsMs
2945124
Specdb::MsMs
2945125
Specdb::MsMs
2945126
Specdb::MsMs
3068749
Specdb::MsMs
3068750
Specdb::MsMs
3068751
Specdb::MsMs
3090527
Specdb::MsMs
3090528
Specdb::MsMs
3090529
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