1.0
2019-08-07 20:41:23 UTC
2020-04-06 23:39:29 UTC
FDB035552
TG(20:0/i-14:0/22:0)
C59H114O6
919.555
918.861541391
(2S)-3-(icosanoyloxy)-2-[(12-methyltridecanoyl)oxy]propyl docosanoate
(2S)-3-(icosanoyloxy)-2-[(12-methyltridecanoyl)oxy]propyl docosanoate
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC(C)C
InChI=1S/C59H114O6/c1-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-39-43-47-51-58(61)64-54-56(65-59(62)52-48-44-40-36-35-37-41-45-49-55(3)4)53-63-57(60)50-46-42-38-33-31-29-27-25-22-20-18-16-14-12-10-8-6-2/h55-56H,5-54H2,1-4H3/t56-/m0/s1
FTCGELVTCPQOCE-UWGNJQTFSA-N
logp
10.59
logs
-7.92
solubility
1.11e-05 g/l
logp
22.32
pka_strongest_basic
-6.6
iupac
(2S)-3-(icosanoyloxy)-2-[(12-methyltridecanoyl)oxy]propyl docosanoate
average_mass
919.555
mono_mass
918.861541391
smiles
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC(C)C
formula
C59H114O6
inchi
InChI=1S/C59H114O6/c1-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-39-43-47-51-58(61)64-54-56(65-59(62)52-48-44-40-36-35-37-41-45-49-55(3)4)53-63-57(60)50-46-42-38-33-31-29-27-25-22-20-18-16-14-12-10-8-6-2/h55-56H,5-54H2,1-4H3/t56-/m0/s1
inchikey
FTCGELVTCPQOCE-UWGNJQTFSA-N
polar_surface_area
78.9
refractivity
278.05
polarizability
126.39
rotatable_bond_count
57
acceptor_count
3
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::MsMs
577747
Specdb::MsMs
577748
Specdb::MsMs
577749
Specdb::MsMs
927595
Specdb::MsMs
927596
Specdb::MsMs
927597
Specdb::MsMs
2317088
Specdb::MsMs
2317089
Specdb::MsMs
2317090
Specdb::MsMs
2322136
Specdb::MsMs
2322137
Specdb::MsMs
2322138
Specdb::MsMs
2613820
Specdb::MsMs
2613821
Specdb::MsMs
2613822
Specdb::MsMs
2867997
Specdb::MsMs
2867998
Specdb::MsMs
2867999
Specdb::MsMs
2959743
Specdb::MsMs
2959744
Specdb::MsMs
2959745
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