1.0
2019-08-09 22:55:54 UTC
2020-04-06 23:40:32 UTC
FDB066259
DG(i-21:0/16:0/0:0)
C40H78O5
639.059
638.584925612
(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl 19-methylicosanoate
(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl 19-methylicosanoate
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC
InChI=1S/C40H78O5/c1-4-5-6-7-8-9-10-14-19-22-25-28-31-34-40(43)45-38(35-41)36-44-39(42)33-30-27-24-21-18-16-13-11-12-15-17-20-23-26-29-32-37(2)3/h37-38,41H,4-36H2,1-3H3/t38-/m0/s1
HZRIDCKIPWMJDP-LHEWISCISA-N
logp
10.32
logs
-7.60
solubility
1.62e-05 g/l
logp
14.07
pka_strongest_acidic
14.58
pka_strongest_basic
-3
iupac
(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl 19-methylicosanoate
average_mass
639.059
mono_mass
638.584925612
smiles
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC
formula
C40H78O5
inchi
InChI=1S/C40H78O5/c1-4-5-6-7-8-9-10-14-19-22-25-28-31-34-40(43)45-38(35-41)36-44-39(42)33-30-27-24-21-18-16-13-11-12-15-17-20-23-26-29-32-37(2)3/h37-38,41H,4-36H2,1-3H3/t38-/m0/s1
inchikey
HZRIDCKIPWMJDP-LHEWISCISA-N
polar_surface_area
72.83
refractivity
190.65
polarizability
85.34
rotatable_bond_count
38
acceptor_count
3
donor_count
1
physiological_charge
0
formal_charge
0
Specdb::CMs
601971
Specdb::CMs
601972
Specdb::CMs
793437
Specdb::MsMs
616570
Specdb::MsMs
616571
Specdb::MsMs
616572
Specdb::MsMs
2322745
Specdb::MsMs
2322746
Specdb::MsMs
2322747
Specdb::MsMs
2330466
Specdb::MsMs
2330467
Specdb::MsMs
2330468
Specdb::MsMs
2748571
Specdb::MsMs
2748572
Specdb::MsMs
2748573
Specdb::MsMs
2934201
Specdb::MsMs
2934202
Specdb::MsMs
2934203
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