1.0
2019-08-15 16:24:29 UTC
2020-04-06 23:41:22 UTC
FDB075558
TG(16:0/13:0/12:0)
C44H84O6
709.15
708.626790425
(2R)-3-(dodecanoyloxy)-2-(tridecanoyloxy)propyl hexadecanoate
(2R)-3-(dodecanoyloxy)-2-(tridecanoyloxy)propyl hexadecanoate
[H][C@@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC
InChI=1S/C44H84O6/c1-4-7-10-13-16-19-21-22-23-26-28-31-34-37-43(46)49-40-41(39-48-42(45)36-33-30-27-24-18-15-12-9-6-3)50-44(47)38-35-32-29-25-20-17-14-11-8-5-2/h41H,4-40H2,1-3H3/t41-/m1/s1
FKVDGNHSZVLOLO-VQJSHJPSSA-N
logp
10.25
logs
-7.73
solubility
1.31e-05 g/l
logp
15.81
pka_strongest_basic
-6.6
iupac
(2R)-3-(dodecanoyloxy)-2-(tridecanoyloxy)propyl hexadecanoate
average_mass
709.15
mono_mass
708.626790425
smiles
[H][C@@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC
formula
C44H84O6
inchi
InChI=1S/C44H84O6/c1-4-7-10-13-16-19-21-22-23-26-28-31-34-37-43(46)49-40-41(39-48-42(45)36-33-30-27-24-18-15-12-9-6-3)50-44(47)38-35-32-29-25-20-17-14-11-8-5-2/h41H,4-40H2,1-3H3/t41-/m1/s1
inchikey
FKVDGNHSZVLOLO-VQJSHJPSSA-N
polar_surface_area
78.9
refractivity
209.08
polarizability
94.26
rotatable_bond_count
43
acceptor_count
3
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::MsMs
652282
Specdb::MsMs
652283
Specdb::MsMs
652284
Specdb::MsMs
2275767
Specdb::MsMs
2275768
Specdb::MsMs
2275769
Specdb::MsMs
2473049
Specdb::MsMs
2473050
Specdb::MsMs
2473051
Specdb::MsMs
2894375
Specdb::MsMs
2894376
Specdb::MsMs
2894377
Specdb::MsMs
2989049
Specdb::MsMs
2989050
Specdb::MsMs
2989051
Specdb::MsMs
3093619
Specdb::MsMs
3093620
Specdb::MsMs
3093621
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