1.0
2019-08-08 04:57:39 UTC
2020-04-06 23:40:11 UTC
FDB042632
TG(i-24:0/a-25:0/i-21:0)[rac]
C73H142O6
1115.933
1115.080642292
(2S)-1-[(19-methylicosanoyl)oxy]-3-[(22-methyltricosanoyl)oxy]propan-2-yl 22-methyltetracosanoate
(2S)-1-[(19-methylicosanoyl)oxy]-3-[(22-methyltricosanoyl)oxy]propan-2-yl 22-methyltetracosanoate
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChI=1S/C73H142O6/c1-7-69(6)61-55-49-43-37-31-25-19-13-9-11-15-21-28-34-40-46-52-58-64-73(76)79-70(66-78-72(75)63-57-51-45-39-33-27-22-16-18-24-30-36-42-48-54-60-68(4)5)65-77-71(74)62-56-50-44-38-32-26-20-14-10-8-12-17-23-29-35-41-47-53-59-67(2)3/h67-70H,7-66H2,1-6H3/t69?,70-/m0/s1
FRBAUDBRSQLHOH-IUKJKITFSA-N
logp
10.28
logs
-8.00
solubility
1.13e-05 g/l
logp
28.23
pka_strongest_basic
-6.6
iupac
(2S)-1-[(19-methylicosanoyl)oxy]-3-[(22-methyltricosanoyl)oxy]propan-2-yl 22-methyltetracosanoate
average_mass
1115.933
mono_mass
1115.080642292
smiles
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
formula
C73H142O6
inchi
InChI=1S/C73H142O6/c1-7-69(6)61-55-49-43-37-31-25-19-13-9-11-15-21-28-34-40-46-52-58-64-73(76)79-70(66-78-72(75)63-57-51-45-39-33-27-22-16-18-24-30-36-42-48-54-60-68(4)5)65-77-71(74)62-56-50-44-38-32-26-20-14-10-8-12-17-23-29-35-41-47-53-59-67(2)3/h67-70H,7-66H2,1-6H3/t69?,70-/m0/s1
inchikey
FRBAUDBRSQLHOH-IUKJKITFSA-N
polar_surface_area
78.9
refractivity
342.36
polarizability
155.55
rotatable_bond_count
69
acceptor_count
3
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
200972
Specdb::MsMs
634894
Specdb::MsMs
634895
Specdb::MsMs
634896
Specdb::MsMs
2387531
Specdb::MsMs
2387532
Specdb::MsMs
2387533
Specdb::MsMs
2402579
Specdb::MsMs
2402580
Specdb::MsMs
2402581
Specdb::MsMs
2535180
Specdb::MsMs
2535181
Specdb::MsMs
2535182
Specdb::MsMs
2578419
Specdb::MsMs
2578420
Specdb::MsMs
2578421
Specdb::MsMs
2937838
Specdb::MsMs
2937839
Specdb::MsMs
2937840
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