1.0
2019-08-09 19:50:37 UTC
2020-04-06 23:40:24 UTC
FDB064878
DG(8:0/0:0/i-14:0)
C25H48O5
428.654
428.350174646
(2R)-2-hydroxy-3-(octanoyloxy)propyl 12-methyltridecanoate
(2R)-2-hydroxy-3-(octanoyloxy)propyl 12-methyltridecanoate
[H][C@@](O)(COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCC(C)C
InChI=1S/C25H48O5/c1-4-5-6-11-15-18-24(27)29-20-23(26)21-30-25(28)19-16-13-10-8-7-9-12-14-17-22(2)3/h22-23,26H,4-21H2,1-3H3/t23-/m1/s1
ZGZIVASEXSNNTA-HSZRJFAPSA-N
logp
7.42
logs
-6.22
solubility
2.58e-04 g/l
logp
7.4
pka_strongest_acidic
13.63
pka_strongest_basic
-3.4
iupac
(2R)-2-hydroxy-3-(octanoyloxy)propyl 12-methyltridecanoate
average_mass
428.654
mono_mass
428.350174646
smiles
[H][C@@](O)(COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCC(C)C
formula
C25H48O5
inchi
InChI=1S/C25H48O5/c1-4-5-6-11-15-18-24(27)29-20-23(26)21-30-25(28)19-16-13-10-8-7-9-12-14-17-22(2)3/h22-23,26H,4-21H2,1-3H3/t23-/m1/s1
inchikey
ZGZIVASEXSNNTA-HSZRJFAPSA-N
polar_surface_area
72.83
refractivity
121.64
polarizability
54.41
rotatable_bond_count
23
acceptor_count
3
donor_count
1
physiological_charge
0
formal_charge
0
Specdb::MsMs
3044392
Specdb::MsMs
3044393
Specdb::MsMs
3044394
Specdb::MsMs
3099031
Specdb::MsMs
3099032
Specdb::MsMs
3099033
Specdb::CMs
49124
Specdb::CMs
137545
Specdb::CMs
145279
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