1.0
2019-08-08 07:06:35 UTC
2020-04-06 23:40:20 UTC
FDB044292
TG(10:0/i-19:0/13:0)
C45H86O6
723.177
722.642440489
(2S)-1-(decanoyloxy)-3-(tridecanoyloxy)propan-2-yl 17-methyloctadecanoate
(2S)-1-(decanoyloxy)-3-(tridecanoyloxy)propan-2-yl 17-methyloctadecanoate
[H][C@](COC(=O)CCCCCCCCC)(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC(C)C
InChI=1S/C45H86O6/c1-5-7-9-11-13-14-21-25-29-33-37-44(47)50-40-42(39-49-43(46)36-32-28-23-12-10-8-6-2)51-45(48)38-34-30-26-22-19-17-15-16-18-20-24-27-31-35-41(3)4/h41-42H,5-40H2,1-4H3/t42-/m0/s1
HKTMEELXATWSNK-WBCKFURZSA-N
logp
10.16
logs
-7.76
solubility
1.25e-05 g/l
logp
16.1
pka_strongest_basic
-6.6
iupac
(2S)-1-(decanoyloxy)-3-(tridecanoyloxy)propan-2-yl 17-methyloctadecanoate
average_mass
723.177
mono_mass
722.642440489
smiles
[H][C@](COC(=O)CCCCCCCCC)(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC(C)C
formula
C45H86O6
inchi
InChI=1S/C45H86O6/c1-5-7-9-11-13-14-21-25-29-33-37-44(47)50-40-42(39-49-43(46)36-32-28-23-12-10-8-6-2)51-45(48)38-34-30-26-22-19-17-15-16-18-20-24-27-31-35-41(3)4/h41-42H,5-40H2,1-4H3/t42-/m0/s1
inchikey
HKTMEELXATWSNK-WBCKFURZSA-N
polar_surface_area
78.9
refractivity
213.63
polarizability
96.07
rotatable_bond_count
43
acceptor_count
3
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::MsMs
640120
Specdb::MsMs
640121
Specdb::MsMs
640122
Specdb::MsMs
2380278
Specdb::MsMs
2380279
Specdb::MsMs
2380280
Specdb::MsMs
2412592
Specdb::MsMs
2412593
Specdb::MsMs
2412594
Specdb::MsMs
2559267
Specdb::MsMs
2559268
Specdb::MsMs
2559269
Specdb::MsMs
2833686
Specdb::MsMs
2833687
Specdb::MsMs
2833688
Specdb::MsMs
2941130
Specdb::MsMs
2941131
Specdb::MsMs
2941132
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