1.0
2020-04-03 16:41:16 UTC
2020-04-03 16:41:18 UTC
FDB098179
TG(4:0/16:0/18:0)
C41H78O6
667.069
666.579840232
(2S)-3-(butanoyloxy)-2-(hexadecanoyloxy)propyl octadecanoate
(2S)-3-(butanoyloxy)-2-(hexadecanoyloxy)propyl octadecanoate
[H][C@](COC(=O)CCC)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChI=1S/C41H78O6/c1-4-7-9-11-13-15-17-19-20-22-23-25-27-29-31-34-40(43)46-37-38(36-45-39(42)33-6-3)47-41(44)35-32-30-28-26-24-21-18-16-14-12-10-8-5-2/h38H,4-37H2,1-3H3/t38-/m0/s1
MSBNBDZZIPTJCP-LHEWISCISA-N
logp
10.20
logs
-7.73
solubility
1.23e-05 g/l
logp
14.48
pka_strongest_basic
-6.6
iupac
(2S)-3-(butanoyloxy)-2-(hexadecanoyloxy)propyl octadecanoate
average_mass
667.069
mono_mass
666.579840232
smiles
[H][C@](COC(=O)CCC)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
formula
C41H78O6
inchi
InChI=1S/C41H78O6/c1-4-7-9-11-13-15-17-19-20-22-23-25-27-29-31-34-40(43)46-37-38(36-45-39(42)33-6-3)47-41(44)35-32-30-28-26-24-21-18-16-14-12-10-8-5-2/h38H,4-37H2,1-3H3/t38-/m0/s1
inchikey
MSBNBDZZIPTJCP-LHEWISCISA-N
polar_surface_area
78.9
refractivity
195.28
polarizability
87.73
rotatable_bond_count
40
acceptor_count
3
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::MsMs
1272025
Specdb::MsMs
1272026
Specdb::MsMs
1272027
Specdb::MsMs
1387021
Specdb::MsMs
1387022
Specdb::MsMs
1387023
Milk (Cow)
Type 2
specific