1.0
2020-04-03 16:41:23 UTC
2020-04-03 16:41:25 UTC
FDB098180
TG(6:0/16:0/18:0)
C43H82O6
695.123
694.61114036
(2S)-2-(hexadecanoyloxy)-3-(hexanoyloxy)propyl octadecanoate
(2S)-2-(hexadecanoyloxy)-3-(hexanoyloxy)propyl octadecanoate
[H][C@](COC(=O)CCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChI=1S/C43H82O6/c1-4-7-10-12-14-16-18-20-21-23-24-26-28-30-33-36-42(45)48-39-40(38-47-41(44)35-32-9-6-3)49-43(46)37-34-31-29-27-25-22-19-17-15-13-11-8-5-2/h40H,4-39H2,1-3H3/t40-/m0/s1
NJJSVYBVDBGZKT-FAIXQHPJSA-N
logp
10.27
logs
-7.73
solubility
1.30e-05 g/l
logp
15.37
pka_strongest_basic
-6.6
iupac
(2S)-2-(hexadecanoyloxy)-3-(hexanoyloxy)propyl octadecanoate
average_mass
695.123
mono_mass
694.61114036
smiles
[H][C@](COC(=O)CCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
formula
C43H82O6
inchi
InChI=1S/C43H82O6/c1-4-7-10-12-14-16-18-20-21-23-24-26-28-30-33-36-42(45)48-39-40(38-47-41(44)35-32-9-6-3)49-43(46)37-34-31-29-27-25-22-19-17-15-13-11-8-5-2/h40H,4-39H2,1-3H3/t40-/m0/s1
inchikey
NJJSVYBVDBGZKT-FAIXQHPJSA-N
polar_surface_area
78.9
refractivity
204.48
polarizability
91.95
rotatable_bond_count
42
acceptor_count
3
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::MsMs
1278376
Specdb::MsMs
1278377
Specdb::MsMs
1278378
Specdb::MsMs
1393279
Specdb::MsMs
1393280
Specdb::MsMs
1393281
Milk (Cow)
Type 2
specific