1.0 2016-10-03 18:22:46 UTC 2020-04-22 15:45:55 UTC BMDB0011679 BMDB11679 DHAP(6:0) 1-Caproylglycerone 3-phosphate Hexanoyl dhap Hexanoyl dihydroxyacetone phosphate Hexanoyl-glycerone 3-phosphate [3-(Hexanoyloxy)-2-oxopropoxy]phosphonate C9H17O7P 268.2008 268.07118941 [3-(hexanoyloxy)-2-oxopropoxy]phosphonic acid 3-(hexanoyloxy)-2-oxopropoxyphosphonic acid CCCCCC(=O)OCC(=O)COP(O)(O)=O InChI=1S/C9H17O7P/c1-2-3-4-5-9(11)15-6-8(10)7-16-17(12,13)14/h2-7H2,1H3,(H2,12,13,14) DYGQOKMJJPXFMO-UHFFFAOYSA-N belongs to the class of organic compounds known as o-acylglycerone-phosphates. These are glycerone-3-phosphates carrying an acyl substituent at the 1-position. Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds O-acylglycerone-phosphates Alpha-acyloxy ketones Carboxylic acid esters Fatty acid esters Hydrocarbon derivatives Monoalkyl phosphates Monocarboxylic acids and derivatives Monosaccharide phosphates Organic oxides Aliphatic acyclic compound Alkyl phosphate Alpha-acyloxy ketone Carboxylic acid derivative Carboxylic acid ester Fatty acid ester Fatty acyl Hydrocarbon derivative Monoalkyl phosphate Monocarboxylic acid or derivatives Monosaccharide Monosaccharide phosphate O-acylglycerone-phosphate Organic oxide Organic phosphoric acid derivative Phosphoric acid ester Aliphatic acyclic compounds Solid logp 0.24 ALOGPS logs -1.69 ALOGPS logp 0.82 ChemAxon pka_strongest_acidic 1.19 ChemAxon pka_strongest_basic -7 ChemAxon iupac [3-(hexanoyloxy)-2-oxopropoxy]phosphonic acid ChemAxon average_mass 268.2008 ChemAxon mono_mass 268.07118941 ChemAxon smiles CCCCCC(=O)OCC(=O)COP(O)(O)=O ChemAxon formula C9H17O7P ChemAxon inchi InChI=1S/C9H17O7P/c1-2-3-4-5-9(11)15-6-8(10)7-16-17(12,13)14/h2-7H2,1H3,(H2,12,13,14) ChemAxon inchikey DYGQOKMJJPXFMO-UHFFFAOYSA-N ChemAxon polar_surface_area 110.13 ChemAxon refractivity 58.05 ChemAxon polarizability 24.86 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 290794 Specdb::MsMs 290795 Specdb::MsMs 290796 Specdb::MsMs 330535 Specdb::MsMs 330536 Specdb::MsMs 330537 Specdb::MsMs 2445706 Specdb::MsMs 2445707 Specdb::MsMs 2445708 Specdb::MsMs 2517435 Specdb::MsMs 2517436 Specdb::MsMs 2517437 Specdb::NmrOneD 93912 Specdb::NmrOneD 93913 Specdb::NmrOneD 93914 Specdb::NmrOneD 93915 Specdb::NmrOneD 93916 Specdb::NmrOneD 93917 Specdb::NmrOneD 93918 Specdb::NmrOneD 93919 Specdb::NmrOneD 93920 Specdb::NmrOneD 93921 Specdb::NmrOneD 93922 Specdb::NmrOneD 93923 Specdb::NmrOneD 93924 Specdb::NmrOneD 93925 Specdb::NmrOneD 93926 Specdb::NmrOneD 93927 Specdb::NmrOneD 93928 Specdb::NmrOneD 93929 Specdb::NmrOneD 93930 Specdb::NmrOneD 93931 Specdb::CMs 11220 Specdb::CMs 164860 FDB028367 53481026 30776597 169919