1.0
2019-08-10 01:17:55 UTC
2020-02-24 19:11:03 UTC
FDB067372
TG(12:0/16:0/18:0)
C49H94O6
779.285
778.705040747
(2S)-3-(dodecanoyloxy)-2-(hexadecanoyloxy)propyl octadecanoate
(2S)-3-(dodecanoyloxy)-2-(hexadecanoyloxy)propyl octadecanoate
[H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChI=1S/C49H94O6/c1-4-7-10-13-16-19-21-23-24-26-27-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-18-15-12-9-6-3)55-49(52)43-40-37-34-31-28-25-22-20-17-14-11-8-5-2/h46H,4-45H2,1-3H3/t46-/m0/s1
HBNALZRPCNRSPZ-DXQCBLCSSA-N
logp
10.54
logs
-7.80
solubility
1.24e-05 g/l
logp
18.04
pka_strongest_basic
-6.6
iupac
(2S)-3-(dodecanoyloxy)-2-(hexadecanoyloxy)propyl octadecanoate
average_mass
779.285
mono_mass
778.705040747
smiles
[H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
formula
C49H94O6
inchi
InChI=1S/C49H94O6/c1-4-7-10-13-16-19-21-23-24-26-27-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-18-15-12-9-6-3)55-49(52)43-40-37-34-31-28-25-22-20-17-14-11-8-5-2/h46H,4-45H2,1-3H3/t46-/m0/s1
inchikey
HBNALZRPCNRSPZ-DXQCBLCSSA-N
polar_surface_area
78.9
refractivity
232.09
polarizability
104.86
rotatable_bond_count
48
acceptor_count
3
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::MsMs
183475
Specdb::MsMs
2359667
Specdb::MsMs
2359668
Specdb::MsMs
2359669
Specdb::MsMs
2536013
Specdb::MsMs
2536014
Specdb::MsMs
2536015
Specdb::MsMs
2750758
Specdb::MsMs
2750759
Specdb::MsMs
2750760
Specdb::MsMs
3038294
Specdb::MsMs
3038295
Specdb::MsMs
3038296
Specdb::MsMs
3105971
Specdb::MsMs
3105972
Specdb::MsMs
3105973
Milk (Cow)
Type 2
specific