1.0 2020-04-03 14:06:00 UTC 2020-04-03 14:06:02 UTC FDB097776 TG(16:0/16:0/22:4(7Z,10Z,13Z,16Z))[iso3] C55H98O6 855.383 854.736340876 (2S)-2,3-bis(hexadecanoyloxy)propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate (2S)-2,3-bis(hexadecanoyloxy)propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate [H][C@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCC InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-30-32-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-25-23-20-17-14-11-8-5-2/h16,19,24,26,28-29,32-33,52H,4-15,17-18,20-23,25,27,30-31,34-51H2,1-3H3/b19-16-,26-24-,29-28-,33-32-/t52-/m0/s1 QVKNIVNDYMBGDU-XVIRPOKRSA-N logp 10.83 ALOGPS logs -8.12 ALOGPS solubility 6.69e-06 g/l ALOGPS logp 20.14 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2,3-bis(hexadecanoyloxy)propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate ChemAxon average_mass 855.383 ChemAxon mono_mass 854.736340876 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCC ChemAxon formula C55H98O6 ChemAxon inchi InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-30-32-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-25-23-20-17-14-11-8-5-2/h16,19,24,26,28-29,32-33,52H,4-15,17-18,20-23,25,27,30-31,34-51H2,1-3H3/b19-16-,26-24-,29-28-,33-32-/t52-/m0/s1 ChemAxon inchikey QVKNIVNDYMBGDU-XVIRPOKRSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 273.36 ChemAxon polarizability 117.18 ChemAxon rotatable_bond_count 52 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1241632 Specdb::MsMs 1241633 Specdb::MsMs 1241634 Specdb::MsMs 1357039 Specdb::MsMs 1357040 Specdb::MsMs 1357041 Milk (Cow) Type 2 specific 183.241667 659.0 2.6 uM