1.0 2020-04-02 17:49:32 UTC 2020-04-02 17:49:33 UTC FDB097331 Panaxydiol C37H74NO8P 691.972 691.515205345 (3R,8E,10S)-heptadeca-1,8-dien-4,6-diyne-3,10-diol (3R,8E,10S)-heptadeca-1,8-dien-4,6-diyne-3,10-diol [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC InChI=1S/C37H74NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-26-27-29-36(39)43-33-35(46-37(40)30-28-25-13-11-9-7-2)34-45-47(41,42)44-32-31-38(3,4)5/h35H,6-34H2,1-5H3/t35-/m1/s1 YTMYGNSSWREFBW-PGUFJCEWSA-N belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Long-chain fatty alcohols Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Aliphatic acyclic compounds Hydrocarbon derivatives Secondary alcohols Alcohol Aliphatic acyclic compound Hydrocarbon derivative Long chain fatty alcohol Organic oxygen compound Organooxygen compound Secondary alcohol logp 4.38 ALOGPS logs -4.49 ALOGPS solubility 8.41e-03 g/l ALOGPS logp 4.22 ChemAxon pka_strongest_acidic 13.19 ChemAxon pka_strongest_basic -1.8 ChemAxon iupac (3R,8E,10S)-heptadeca-1,8-dien-4,6-diyne-3,10-diol ChemAxon average_mass 691.972 ChemAxon mono_mass 691.515205345 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC ChemAxon formula C37H74NO8P ChemAxon inchi InChI=1S/C37H74NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-26-27-29-36(39)43-33-35(46-37(40)30-28-25-13-11-9-7-2)34-45-47(41,42)44-32-31-38(3,4)5/h35H,6-34H2,1-5H3/t35-/m1/s1 ChemAxon inchikey YTMYGNSSWREFBW-PGUFJCEWSA-N ChemAxon polar_surface_area 40.46 ChemAxon refractivity 82.78 ChemAxon polarizability 33.15 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 2 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1219735 Specdb::MsMs 1219736 Specdb::MsMs 1219737 Specdb::MsMs 1335430 Specdb::MsMs 1335431 Specdb::MsMs 1335432 Specdb::MsMs 3610147 Specdb::MsMs 3610148 Specdb::MsMs 3610149 Specdb::MsMs 3610150 Specdb::MsMs 3610151 Specdb::MsMs 3610152 Celeriac Type 1 specific Apium graveolens var. rapaceum 278110 Milk (Cow) Type 2 specific 19.26475 103.0 0.238 uM