1.0
2019-08-09 19:52:05 UTC
2020-04-06 23:40:24 UTC
FDB064889
DG(8:0/17:0/0:0)
C28H54O5
470.735
470.397124839
(2S)-1-hydroxy-3-(octanoyloxy)propan-2-yl heptadecanoate
(2S)-1-hydroxy-3-(octanoyloxy)propan-2-yl heptadecanoate
[H][C@](CO)(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
InChI=1S/C28H54O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-23-28(31)33-26(24-29)25-32-27(30)22-20-18-8-6-4-2/h26,29H,3-25H2,1-2H3/t26-/m0/s1
YVGAGEPCPHCENG-SANMLTNESA-N
logp
8.56
logs
-6.96
solubility
5.20e-05 g/l
logp
8.89
pka_strongest_acidic
14.58
pka_strongest_basic
-3
iupac
(2S)-1-hydroxy-3-(octanoyloxy)propan-2-yl heptadecanoate
average_mass
470.735
mono_mass
470.397124839
smiles
[H][C@](CO)(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
formula
C28H54O5
inchi
InChI=1S/C28H54O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-23-28(31)33-26(24-29)25-32-27(30)22-20-18-8-6-4-2/h26,29H,3-25H2,1-2H3/t26-/m0/s1
inchikey
YVGAGEPCPHCENG-SANMLTNESA-N
polar_surface_area
72.83
refractivity
135.49
polarizability
60.23
rotatable_bond_count
27
acceptor_count
3
donor_count
1
physiological_charge
0
formal_charge
0
Specdb::MsMs
672757
Specdb::MsMs
672758
Specdb::MsMs
672759
Specdb::MsMs
2376044
Specdb::MsMs
2376045
Specdb::MsMs
2376046
Specdb::MsMs
2378020
Specdb::MsMs
2378021
Specdb::MsMs
2378022
Specdb::MsMs
2410216
Specdb::MsMs
2410217
Specdb::MsMs
2410218
Specdb::MsMs
2556972
Specdb::MsMs
2556973
Specdb::MsMs
2556974
Specdb::CMs
49135
Specdb::CMs
174868
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