1.0
2020-04-03 16:38:40 UTC
2020-04-03 16:38:42 UTC
FDB098158
TG(4:0/8:0/16:0)
C31H58O6
526.799
526.423339588
(2S)-3-(butanoyloxy)-2-(octanoyloxy)propyl hexadecanoate
(2S)-3-(butanoyloxy)-2-(octanoyloxy)propyl hexadecanoate
[H][C@](COC(=O)CCC)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC
InChI=1S/C31H58O6/c1-4-7-9-11-12-13-14-15-16-17-18-20-21-24-30(33)36-27-28(26-35-29(32)23-6-3)37-31(34)25-22-19-10-8-5-2/h28H,4-27H2,1-3H3/t28-/m0/s1
DQSUYNONXLJKFQ-NDEPHWFRSA-N
logp
8.64
logs
-7.44
solubility
1.90e-05 g/l
logp
10.03
pka_strongest_basic
-6.6
iupac
(2S)-3-(butanoyloxy)-2-(octanoyloxy)propyl hexadecanoate
average_mass
526.799
mono_mass
526.423339588
smiles
[H][C@](COC(=O)CCC)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC
formula
C31H58O6
inchi
InChI=1S/C31H58O6/c1-4-7-9-11-12-13-14-15-16-17-18-20-21-24-30(33)36-27-28(26-35-29(32)23-6-3)37-31(34)25-22-19-10-8-5-2/h28H,4-27H2,1-3H3/t28-/m0/s1
inchikey
DQSUYNONXLJKFQ-NDEPHWFRSA-N
polar_surface_area
78.9
refractivity
149.27
polarizability
66.63
rotatable_bond_count
30
acceptor_count
3
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::MsMs
1438738
Specdb::MsMs
1438739
Specdb::MsMs
1438740
Specdb::MsMs
1324372
Specdb::MsMs
1324373
Specdb::MsMs
1324374
Milk (Cow)
Type 2
specific