1.0
2019-08-07 20:59:47 UTC
2020-04-06 23:39:31 UTC
FDB035837
TG(i-20:0/a-17:0/14:0)
C54H104O6
849.42
848.783291069
(2R)-2-[(14-methylhexadecanoyl)oxy]-3-(tetradecanoyloxy)propyl 18-methylnonadecanoate
(2R)-2-[(14-methylhexadecanoyl)oxy]-3-(tetradecanoyloxy)propyl 18-methylnonadecanoate
[H][C@@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)CC
InChI=1S/C54H104O6/c1-6-8-9-10-11-12-17-24-29-34-39-44-52(55)58-47-51(60-54(57)46-41-36-31-26-21-20-23-28-33-38-43-50(5)7-2)48-59-53(56)45-40-35-30-25-19-16-14-13-15-18-22-27-32-37-42-49(3)4/h49-51H,6-48H2,1-5H3/t50?,51-/m1/s1
KMQAMEZJWZVLCJ-HUWKAXHXSA-N
logp
10.49
logs
-7.90
solubility
1.07e-05 g/l
logp
19.94
pka_strongest_basic
-6.6
iupac
(2R)-2-[(14-methylhexadecanoyl)oxy]-3-(tetradecanoyloxy)propyl 18-methylnonadecanoate
average_mass
849.42
mono_mass
848.783291069
smiles
[H][C@@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)CC
formula
C54H104O6
inchi
InChI=1S/C54H104O6/c1-6-8-9-10-11-12-17-24-29-34-39-44-52(55)58-47-51(60-54(57)46-41-36-31-26-21-20-23-28-33-38-43-50(5)7-2)48-59-53(56)45-40-35-30-25-19-16-14-13-15-18-22-27-32-37-42-49(3)4/h49-51H,6-48H2,1-5H3/t50?,51-/m1/s1
inchikey
KMQAMEZJWZVLCJ-HUWKAXHXSA-N
polar_surface_area
78.9
refractivity
254.99
polarizability
114.95
rotatable_bond_count
51
acceptor_count
3
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::MsMs
639325
Specdb::MsMs
639326
Specdb::MsMs
639327
Specdb::MsMs
2526744
Specdb::MsMs
2526745
Specdb::MsMs
2526746
Specdb::MsMs
2734445
Specdb::MsMs
2734446
Specdb::MsMs
2734447
Specdb::MsMs
2762401
Specdb::MsMs
2762402
Specdb::MsMs
2762403
Specdb::MsMs
2840490
Specdb::MsMs
2840491
Specdb::MsMs
2840492
Specdb::MsMs
2974044
Specdb::MsMs
2974045
Specdb::MsMs
2974046
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