1.0
2019-08-10 05:49:10 UTC
2020-04-06 23:40:49 UTC
FDB069361
TG(13:0/i-15:0/22:0)
C53H102O6
835.393
834.767641004
(2S)-2-[(13-methyltetradecanoyl)oxy]-3-(tridecanoyloxy)propyl docosanoate
(2S)-2-[(13-methyltetradecanoyl)oxy]-3-(tridecanoyloxy)propyl docosanoate
[H][C@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC(C)C
InChI=1S/C53H102O6/c1-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-29-33-37-41-45-52(55)58-48-50(47-57-51(54)44-40-36-32-28-16-14-12-10-8-6-2)59-53(56)46-42-38-34-30-26-27-31-35-39-43-49(3)4/h49-50H,5-48H2,1-4H3/t50-/m0/s1
GLHMSBZNHANZPE-DPDRHGIRSA-N
logp
10.51
logs
-7.89
solubility
1.09e-05 g/l
logp
19.66
pka_strongest_basic
-6.6
iupac
(2S)-2-[(13-methyltetradecanoyl)oxy]-3-(tridecanoyloxy)propyl docosanoate
average_mass
835.393
mono_mass
834.767641004
smiles
[H][C@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC(C)C
formula
C53H102O6
inchi
InChI=1S/C53H102O6/c1-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-29-33-37-41-45-52(55)58-48-50(47-57-51(54)44-40-36-32-28-16-14-12-10-8-6-2)59-53(56)46-42-38-34-30-26-27-31-35-39-43-49(3)4/h49-50H,5-48H2,1-4H3/t50-/m0/s1
inchikey
GLHMSBZNHANZPE-DPDRHGIRSA-N
polar_surface_area
78.9
refractivity
250.44
polarizability
113.37
rotatable_bond_count
51
acceptor_count
3
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::MsMs
598786
Specdb::MsMs
598787
Specdb::MsMs
598788
Specdb::MsMs
2446633
Specdb::MsMs
2446634
Specdb::MsMs
2446635
Specdb::MsMs
2686431
Specdb::MsMs
2686432
Specdb::MsMs
2686433
Specdb::MsMs
2867595
Specdb::MsMs
2867596
Specdb::MsMs
2867597
Specdb::MsMs
2992955
Specdb::MsMs
2992956
Specdb::MsMs
2992957
Specdb::MsMs
3114398
Specdb::MsMs
3114399
Specdb::MsMs
3114400
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