1.0
2019-08-09 21:44:22 UTC
2020-04-06 23:40:29 UTC
FDB065718
DG(17:0/i-14:0/0:0)
C34H66O5
554.897
554.491025225
(2S)-3-hydroxy-2-[(12-methyltridecanoyl)oxy]propyl heptadecanoate
(2S)-3-hydroxy-2-[(12-methyltridecanoyl)oxy]propyl heptadecanoate
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC(C)C
InChI=1S/C34H66O5/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24-27-33(36)38-30-32(29-35)39-34(37)28-25-22-19-16-15-17-20-23-26-31(2)3/h31-32,35H,4-30H2,1-3H3/t32-/m0/s1
QZHNYTWABRINFP-YTTGMZPUSA-N
logp
9.61
logs
-7.39
solubility
2.27e-05 g/l
logp
11.4
pka_strongest_acidic
14.58
pka_strongest_basic
-3
iupac
(2S)-3-hydroxy-2-[(12-methyltridecanoyl)oxy]propyl heptadecanoate
average_mass
554.897
mono_mass
554.491025225
smiles
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC(C)C
formula
C34H66O5
inchi
InChI=1S/C34H66O5/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24-27-33(36)38-30-32(29-35)39-34(37)28-25-22-19-16-15-17-20-23-26-31(2)3/h31-32,35H,4-30H2,1-3H3/t32-/m0/s1
inchikey
QZHNYTWABRINFP-YTTGMZPUSA-N
polar_surface_area
72.83
refractivity
163.05
polarizability
72.57
rotatable_bond_count
32
acceptor_count
3
donor_count
1
physiological_charge
0
formal_charge
0
Specdb::CMs
49892
Specdb::CMs
281900
Specdb::CMs
339812
Specdb::MsMs
664213
Specdb::MsMs
664214
Specdb::MsMs
664215
Specdb::MsMs
2462029
Specdb::MsMs
2462030
Specdb::MsMs
2462031
Specdb::MsMs
2782801
Specdb::MsMs
2782802
Specdb::MsMs
2782803
Specdb::MsMs
2873312
Specdb::MsMs
2873313
Specdb::MsMs
2873314
Specdb::MsMs
2926513
Specdb::MsMs
2926514
Specdb::MsMs
2926515
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