1.0
2019-08-07 22:40:40 UTC
2020-04-06 23:39:39 UTC
FDB037372
TG(21:0/12:0/10:0)
C46H88O6
737.204
736.658090554
(2R)-3-(decanoyloxy)-2-(dodecanoyloxy)propyl henicosanoate
(2R)-3-(decanoyloxy)-2-(dodecanoyloxy)propyl henicosanoate
[H][C@@](COC(=O)CCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChI=1S/C46H88O6/c1-4-7-10-13-16-18-19-20-21-22-23-24-25-26-28-30-33-36-39-45(48)51-42-43(41-50-44(47)38-35-32-29-15-12-9-6-3)52-46(49)40-37-34-31-27-17-14-11-8-5-2/h43H,4-42H2,1-3H3/t43-/m1/s1
ZONLTRXQVXWNCW-VZUYHUTRSA-N
logp
10.41
logs
-7.76
solubility
1.28e-05 g/l
logp
16.7
pka_strongest_basic
-6.6
iupac
(2R)-3-(decanoyloxy)-2-(dodecanoyloxy)propyl henicosanoate
average_mass
737.204
mono_mass
736.658090554
smiles
[H][C@@](COC(=O)CCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC
formula
C46H88O6
inchi
InChI=1S/C46H88O6/c1-4-7-10-13-16-18-19-20-21-22-23-24-25-26-28-30-33-36-39-45(48)51-42-43(41-50-44(47)38-35-32-29-15-12-9-6-3)52-46(49)40-37-34-31-27-17-14-11-8-5-2/h43H,4-42H2,1-3H3/t43-/m1/s1
inchikey
ZONLTRXQVXWNCW-VZUYHUTRSA-N
polar_surface_area
78.9
refractivity
218.29
polarizability
98.55
rotatable_bond_count
45
acceptor_count
3
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
198092
Specdb::MsMs
683878
Specdb::MsMs
683879
Specdb::MsMs
683880
Specdb::MsMs
2297231
Specdb::MsMs
2297232
Specdb::MsMs
2297233
Specdb::MsMs
2530803
Specdb::MsMs
2530804
Specdb::MsMs
2530805
Specdb::MsMs
2746004
Specdb::MsMs
2746005
Specdb::MsMs
2746006
Specdb::MsMs
2936842
Specdb::MsMs
2936843
Specdb::MsMs
2936844
Specdb::MsMs
3042646
Specdb::MsMs
3042647
Specdb::MsMs
3042648
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