1.0 2016-09-30 23:27:06 UTC 2020-04-22 15:18:55 UTC BMDB0006876 BMDB06876 dTDP-D-galactose Deoxythymidine diphosphate-D-galactose Thymidine 5'-[3-(D-galactopyranosyl) dihydrogen diphosphate] dTDP-D-Galactose C16H26N2O16P2 564.329 564.075755818 {[hydroxy({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy}({[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphinic acid [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxy({hydroxy[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl}oxy)phosphinic acid 5817-97-0 CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)O2)C(=O)NC1=O InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10+,11-,12-,13+,15+/m0/s1 YSYKRGRSMLTJNL-OAOVJFGZSA-N belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Cholesterols and derivatives 12-hydroxysteroids 3-oxosteroids 7-hydroxysteroids Cyclic alcohols and derivatives Cyclic ketones Hydrocarbon derivatives Organic oxides Secondary alcohols 12-hydroxysteroid 3-oxosteroid 7-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Carbonyl group Cholesterol-skeleton Cyclic alcohol Cyclic ketone Hydrocarbon derivative Hydroxysteroid Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Secondary alcohol Aliphatic homopolycyclic compounds Solid logp -1.21 ALOGPS logs -1.70 ALOGPS logp -3.7 ChemAxon pka_strongest_acidic 1.73 ChemAxon pka_strongest_basic -3 ChemAxon iupac {[hydroxy({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy}({[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphinic acid ChemAxon average_mass 564.329 ChemAxon mono_mass 564.075755818 ChemAxon smiles CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)O2)C(=O)NC1=O ChemAxon formula C16H26N2O16P2 ChemAxon inchi InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10+,11-,12-,13+,15+/m0/s1 ChemAxon inchikey YSYKRGRSMLTJNL-OAOVJFGZSA-N ChemAxon polar_surface_area 271.31 ChemAxon refractivity 109.3 ChemAxon polarizability 47.09 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 13 ChemAxon donor_count 8 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 25082 Specdb::MsMs 25083 Specdb::MsMs 25084 Specdb::MsMs 31640 Specdb::MsMs 31641 Specdb::MsMs 31642 Specdb::MsMs 2754931 Specdb::MsMs 2754932 Specdb::MsMs 2754933 Specdb::MsMs 2953545 Specdb::MsMs 2953546 Specdb::MsMs 2953547 Specdb::NmrOneD 91932 Specdb::NmrOneD 91933 Specdb::NmrOneD 91934 Specdb::NmrOneD 91935 Specdb::NmrOneD 91936 Specdb::NmrOneD 91937 Specdb::NmrOneD 91938 Specdb::NmrOneD 91939 Specdb::NmrOneD 91940 Specdb::NmrOneD 91941 Specdb::NmrOneD 91942 Specdb::NmrOneD 91943 Specdb::NmrOneD 91944 Specdb::NmrOneD 91945 Specdb::NmrOneD 91946 Specdb::NmrOneD 91947 Specdb::NmrOneD 91948 Specdb::NmrOneD 91949 Specdb::NmrOneD 91950 Specdb::NmrOneD 91951 Specdb::CMs 17145 Specdb::CMs 39128 Specdb::CMs 282058 Specdb::CMs 351118 Specdb::CMs 351119 Specdb::CMs 351120 Specdb::CMs 351121 Specdb::CMs 351122 Specdb::CMs 351123 Specdb::CMs 351124 Specdb::CMs 351125 Specdb::CMs 351126 Specdb::CMs 351127 Specdb::CMs 351128 Specdb::CMs 351129 Specdb::CMs 351130 Specdb::CMs 351131 Specdb::CMs 351132 Specdb::CMs 351133 Specdb::CMs 351134 Specdb::CMs 351135 Specdb::CMs 351136 Specdb::CMs 351137 Specdb::CMs 351138 Specdb::CMs 351139 FDB024130 C02097 388722 439651 14086