1.0
2019-08-08 04:40:49 UTC
2020-04-06 23:40:10 UTC
FDB042411
TG(i-22:0/i-24:0/19:0)
C68H132O6
1045.798
1045.00239197
(2R)-1-[(20-methylhenicosanoyl)oxy]-3-(nonadecanoyloxy)propan-2-yl 22-methyltricosanoate
(2R)-1-[(20-methylhenicosanoyl)oxy]-3-(nonadecanoyloxy)propan-2-yl 22-methyltricosanoate
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
InChI=1S/C68H132O6/c1-6-7-8-9-10-11-12-13-14-23-28-33-38-43-48-53-58-66(69)72-61-65(62-73-67(70)59-54-49-44-39-34-29-24-20-19-22-27-32-37-42-47-52-57-64(4)5)74-68(71)60-55-50-45-40-35-30-25-18-16-15-17-21-26-31-36-41-46-51-56-63(2)3/h63-65H,6-62H2,1-5H3/t65-/m1/s1
JUOYSUIXXPSCQV-IDKUVDLHSA-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
10.41
logs
-7.96
solubility
1.15e-05 g/l
logp
26.17
pka_strongest_basic
-6.6
iupac
(2R)-1-[(20-methylhenicosanoyl)oxy]-3-(nonadecanoyloxy)propan-2-yl 22-methyltricosanoate
average_mass
1045.798
mono_mass
1045.00239197
smiles
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
formula
C68H132O6
inchi
InChI=1S/C68H132O6/c1-6-7-8-9-10-11-12-13-14-23-28-33-38-43-48-53-58-66(69)72-61-65(62-73-67(70)59-54-49-44-39-34-29-24-20-19-22-27-32-37-42-47-52-57-64(4)5)74-68(71)60-55-50-45-40-35-30-25-18-16-15-17-21-26-31-36-41-46-51-56-63(2)3/h63-65H,6-62H2,1-5H3/t65-/m1/s1
inchikey
JUOYSUIXXPSCQV-IDKUVDLHSA-N
polar_surface_area
78.9
refractivity
319.4
polarizability
145.2
rotatable_bond_count
65
acceptor_count
3
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
210366
Specdb::MsMs
597346
Specdb::MsMs
597347
Specdb::MsMs
597348
Specdb::MsMs
935464
Specdb::MsMs
935465
Specdb::MsMs
935466
Specdb::MsMs
2565593
Specdb::MsMs
2565594
Specdb::MsMs
2565595
Specdb::MsMs
2742271
Specdb::MsMs
2742272
Specdb::MsMs
2742273
Specdb::MsMs
2778437
Specdb::MsMs
2778438
Specdb::MsMs
2778439
Specdb::MsMs
2903817
Specdb::MsMs
2903818
Specdb::MsMs
2903819
Specdb::MsMs
2939534
Specdb::MsMs
2939535
Specdb::MsMs
2939536
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