1.0
2019-08-10 11:30:05 UTC
2020-04-06 23:41:02 UTC
FDB071673
TG(i-14:0/i-16:0/14:0)
C47H90O6
751.231
750.673740618
(2R)-1-[(12-methyltridecanoyl)oxy]-3-(tetradecanoyloxy)propan-2-yl 14-methylpentadecanoate
(2R)-1-[(12-methyltridecanoyl)oxy]-3-(tetradecanoyloxy)propan-2-yl 14-methylpentadecanoate
[H][C@@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C
InChI=1S/C47H90O6/c1-6-7-8-9-10-11-12-16-22-27-32-37-45(48)51-40-44(41-52-46(49)38-33-28-23-19-18-21-26-31-36-43(4)5)53-47(50)39-34-29-24-17-14-13-15-20-25-30-35-42(2)3/h42-44H,6-41H2,1-5H3/t44-/m1/s1
XMUSUGBWRMJSTR-USYZEHPZSA-N
logp
10.03
logs
-7.79
solubility
1.22e-05 g/l
logp
16.83
pka_strongest_basic
-6.6
iupac
(2R)-1-[(12-methyltridecanoyl)oxy]-3-(tetradecanoyloxy)propan-2-yl 14-methylpentadecanoate
average_mass
751.231
mono_mass
750.673740618
smiles
[H][C@@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C
formula
C47H90O6
inchi
InChI=1S/C47H90O6/c1-6-7-8-9-10-11-12-16-22-27-32-37-45(48)51-40-44(41-52-46(49)38-33-28-23-19-18-21-26-31-36-43(4)5)53-47(50)39-34-29-24-17-14-13-15-20-25-30-35-42(2)3/h42-44H,6-41H2,1-5H3/t44-/m1/s1
inchikey
XMUSUGBWRMJSTR-USYZEHPZSA-N
polar_surface_area
78.9
refractivity
222.78
polarizability
100.03
rotatable_bond_count
44
acceptor_count
3
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::MsMs
664630
Specdb::MsMs
664631
Specdb::MsMs
664632
Specdb::MsMs
2299602
Specdb::MsMs
2299603
Specdb::MsMs
2299604
Specdb::MsMs
2659876
Specdb::MsMs
2659877
Specdb::MsMs
2659878
Specdb::MsMs
2991905
Specdb::MsMs
2991906
Specdb::MsMs
2991907
Specdb::MsMs
3019602
Specdb::MsMs
3019603
Specdb::MsMs
3019604
Specdb::MsMs
3043540
Specdb::MsMs
3043541
Specdb::MsMs
3043542
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