1.0
2020-04-20 19:47:17 UTC
2020-04-21 18:03:20 UTC
FDB112348
TG(20:0/16:1(9Z)/16:1(9Z))
C55H102O6
859.3948
858.767640996
(2S)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl icosanoate
(2S)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl icosanoate
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC
InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-26-27-28-31-33-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h20-21,23-24,52H,4-19,22,25-51H2,1-3H3/b23-20-,24-21-/t52-/m1/s1
KKJVTOLWRSMFEP-RLVGKUCASA-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
Triacylglycerols
logp
10.74
logs
-8.05
solubility
7.62e-06 g/l
logp
19.98
pka_strongest_basic
-6.6
iupac
(2S)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl icosanoate
average_mass
859.3948
mono_mass
858.767640996
smiles
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC
formula
C55H102O6
inchi
InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-26-27-28-31-33-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h20-21,23-24,52H,4-19,22,25-51H2,1-3H3/b23-20-,24-21-/t52-/m1/s1
inchikey
KKJVTOLWRSMFEP-RLVGKUCASA-N
polar_surface_area
78.9
refractivity
261.93
polarizability
115.12
rotatable_bond_count
52
acceptor_count
3
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::MsMs
570094
Specdb::MsMs
570095
Specdb::MsMs
570096
Specdb::MsMs
2264563
Specdb::MsMs
2264564
Specdb::MsMs
2264565
Specdb::MsMs
2353552
Specdb::MsMs
2353553
Specdb::MsMs
2353554
Specdb::MsMs
2989994
Specdb::MsMs
2989995
Specdb::MsMs
2989996
Specdb::MsMs
3073680
Specdb::MsMs
3073681
Specdb::MsMs
3073682
Specdb::MsMs
3086278
Specdb::MsMs
3086279
Specdb::MsMs
3086280
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