1.0
2019-08-07 23:04:21 UTC
2020-04-06 23:39:41 UTC
FDB037719
TG(i-21:0/13:0/16:0)
C53H102O6
835.393
834.767641004
(2R)-3-(hexadecanoyloxy)-2-(tridecanoyloxy)propyl 19-methylicosanoate
(2R)-3-(hexadecanoyloxy)-2-(tridecanoyloxy)propyl 19-methylicosanoate
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC
InChI=1S/C53H102O6/c1-5-7-9-11-13-15-17-21-25-29-32-36-40-44-51(54)57-47-50(59-53(56)46-42-38-34-28-16-14-12-10-8-6-2)48-58-52(55)45-41-37-33-30-26-23-20-18-19-22-24-27-31-35-39-43-49(3)4/h49-50H,5-48H2,1-4H3/t50-/m1/s1
CYVDQOHTCQIUEC-VCZQVZGSSA-N
logp
10.50
logs
-7.89
solubility
1.09e-05 g/l
logp
19.66
pka_strongest_basic
-6.6
iupac
(2R)-3-(hexadecanoyloxy)-2-(tridecanoyloxy)propyl 19-methylicosanoate
average_mass
835.393
mono_mass
834.767641004
smiles
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC
formula
C53H102O6
inchi
InChI=1S/C53H102O6/c1-5-7-9-11-13-15-17-21-25-29-32-36-40-44-51(54)57-47-50(59-53(56)46-42-38-34-28-16-14-12-10-8-6-2)48-58-52(55)45-41-37-33-30-26-23-20-18-19-22-24-27-31-35-39-43-49(3)4/h49-50H,5-48H2,1-4H3/t50-/m1/s1
inchikey
CYVDQOHTCQIUEC-VCZQVZGSSA-N
polar_surface_area
78.9
refractivity
250.44
polarizability
113.3
rotatable_bond_count
51
acceptor_count
3
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
224387
Specdb::MsMs
623767
Specdb::MsMs
623768
Specdb::MsMs
623769
Specdb::MsMs
946141
Specdb::MsMs
946142
Specdb::MsMs
946143
Specdb::MsMs
2535087
Specdb::MsMs
2535088
Specdb::MsMs
2535089
Specdb::MsMs
2692928
Specdb::MsMs
2692929
Specdb::MsMs
2692930
Specdb::MsMs
2702715
Specdb::MsMs
2702716
Specdb::MsMs
2702717
Specdb::MsMs
2742538
Specdb::MsMs
2742539
Specdb::MsMs
2742540
Specdb::MsMs
3002137
Specdb::MsMs
3002138
Specdb::MsMs
3002139
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