1.0
2020-04-03 16:40:23 UTC
2020-04-03 16:40:24 UTC
FDB098172
TG(6:0/14:0/16:0)
C39H74O6
639.015
638.548540103
(2S)-3-(hexanoyloxy)-2-(tetradecanoyloxy)propyl hexadecanoate
(2S)-3-(hexanoyloxy)-2-(tetradecanoyloxy)propyl hexadecanoate
[H][C@](COC(=O)CCCCC)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChI=1S/C39H74O6/c1-4-7-10-12-14-16-18-19-21-22-24-26-29-32-38(41)44-35-36(34-43-37(40)31-28-9-6-3)45-39(42)33-30-27-25-23-20-17-15-13-11-8-5-2/h36H,4-35H2,1-3H3/t36-/m0/s1
CRYHRFJZXLSNCF-BHVANESWSA-N
logp
9.82
logs
-7.71
solubility
1.26e-05 g/l
logp
13.59
pka_strongest_basic
-6.6
iupac
(2S)-3-(hexanoyloxy)-2-(tetradecanoyloxy)propyl hexadecanoate
average_mass
639.015
mono_mass
638.548540103
smiles
[H][C@](COC(=O)CCCCC)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
formula
C39H74O6
inchi
InChI=1S/C39H74O6/c1-4-7-10-12-14-16-18-19-21-22-24-26-29-32-38(41)44-35-36(34-43-37(40)31-28-9-6-3)45-39(42)33-30-27-25-23-20-17-15-13-11-8-5-2/h36H,4-35H2,1-3H3/t36-/m0/s1
inchikey
CRYHRFJZXLSNCF-BHVANESWSA-N
polar_surface_area
78.9
refractivity
186.08
polarizability
83.45
rotatable_bond_count
38
acceptor_count
3
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::MsMs
1270054
Specdb::MsMs
1270055
Specdb::MsMs
1270056
Specdb::MsMs
1385071
Specdb::MsMs
1385072
Specdb::MsMs
1385073
Milk (Cow)
Type 2
specific