1.0
2019-08-08 00:10:05 UTC
2020-04-06 23:39:46 UTC
FDB038587
TG(i-21:0/18:0/15:0)
C57H110O6
891.501
890.830241262
(2R)-2-(octadecanoyloxy)-3-(pentadecanoyloxy)propyl 19-methylicosanoate
(2R)-2-(octadecanoyloxy)-3-(pentadecanoyloxy)propyl 19-methylicosanoate
[H][C@@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC
InChI=1S/C57H110O6/c1-5-7-9-11-13-15-17-19-21-26-30-34-38-42-46-50-57(60)63-54(51-61-55(58)48-44-40-36-32-28-18-16-14-12-10-8-6-2)52-62-56(59)49-45-41-37-33-29-25-23-20-22-24-27-31-35-39-43-47-53(3)4/h53-54H,5-52H2,1-4H3/t54-/m1/s1
SNGMVQUNDQCVGH-AXAMJWTMSA-N
logp
10.58
logs
-7.91
solubility
1.11e-05 g/l
logp
21.43
pka_strongest_basic
-6.6
iupac
(2R)-2-(octadecanoyloxy)-3-(pentadecanoyloxy)propyl 19-methylicosanoate
average_mass
891.501
mono_mass
890.830241262
smiles
[H][C@@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC
formula
C57H110O6
inchi
InChI=1S/C57H110O6/c1-5-7-9-11-13-15-17-19-21-26-30-34-38-42-46-50-57(60)63-54(51-61-55(58)48-44-40-36-32-28-18-16-14-12-10-8-6-2)52-62-56(59)49-45-41-37-33-29-25-23-20-22-24-27-31-35-39-43-47-53(3)4/h53-54H,5-52H2,1-4H3/t54-/m1/s1
inchikey
SNGMVQUNDQCVGH-AXAMJWTMSA-N
polar_surface_area
78.9
refractivity
268.84
polarizability
121.83
rotatable_bond_count
55
acceptor_count
3
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::MsMs
594790
Specdb::MsMs
594791
Specdb::MsMs
594792
Specdb::MsMs
934477
Specdb::MsMs
934478
Specdb::MsMs
934479
Specdb::MsMs
2380494
Specdb::MsMs
2380495
Specdb::MsMs
2380496
Specdb::MsMs
2464404
Specdb::MsMs
2464405
Specdb::MsMs
2464406
Specdb::MsMs
2747350
Specdb::MsMs
2747351
Specdb::MsMs
2747352
Specdb::MsMs
2892620
Specdb::MsMs
2892621
Specdb::MsMs
2892622
Specdb::MsMs
2931147
Specdb::MsMs
2931148
Specdb::MsMs
2931149
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