1.0 2020-04-03 05:11:27 UTC 2025-11-19 03:08:00 UTC FDB097405 Lincomycin C27H30O16 610.5175 610.153384912 (4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide lincomycin OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1 XFFQVRFGLSBFON-DEFKTLOSSA-N belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Proline and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aliphatic heteromonocyclic compounds Alpha amino acid amides Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Monosaccharides Monothioacetals N-alkylpyrrolidines Organic oxides Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Pyrrolidinecarboxamides Secondary alcohols Secondary carboxylic acid amides Sulfenyl compounds Thioglycosides Trialkylamines Alcohol Aliphatic heteromonocyclic compound Alpha-amino acid amide Amine Azacycle Carbonyl group Carboxamide group Glycosyl compound Hydrocarbon derivative Monosaccharide Monothioacetal N-alkylpyrrolidine Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Oxacycle Oxane Polyol Proline or derivatives Pyrrolidine Pyrrolidine carboxylic acid or derivatives Pyrrolidine-2-carboxamide S-glycosyl compound Secondary alcohol Secondary carboxylic acid amide Sulfenyl compound Tertiary aliphatic amine Tertiary amine logp 0.50 ALOGPS logs -1.14 ALOGPS solubility 2.93e+01 g/l ALOGPS logp -0.32 ChemAxon pka_strongest_acidic 12.37 ChemAxon pka_strongest_basic 7.97 ChemAxon iupac (4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide ChemAxon average_mass 610.5175 ChemAxon mono_mass 610.153384912 ChemAxon smiles OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O ChemAxon formula C27H30O16 ChemAxon inchi InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1 ChemAxon inchikey XFFQVRFGLSBFON-DEFKTLOSSA-N ChemAxon polar_surface_area 122.49 ChemAxon refractivity 102.67 ChemAxon polarizability 43.65 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 7 ChemAxon donor_count 5 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20124 Specdb::CMs 40730 Specdb::CMs 162081 Specdb::MsMs 310846 Specdb::MsMs 310847 Specdb::MsMs 310848 Specdb::MsMs 355702 Specdb::MsMs 355703 Specdb::MsMs 355704 Specdb::MsMs 3222085 Specdb::MsMs 3222086 Specdb::MsMs 3222087 Specdb::MsMs 3222088 Specdb::MsMs 3222089 Specdb::MsMs 3222090 Specdb::NmrOneD 13102 Specdb::NmrOneD 13103 Specdb::NmrOneD 13104 Specdb::NmrOneD 13105 Specdb::NmrOneD 13106 Specdb::NmrOneD 13107 Specdb::NmrOneD 13108 Specdb::NmrOneD 13109 Specdb::NmrOneD 13110 Specdb::NmrOneD 13111 Specdb::NmrOneD 13112 Specdb::NmrOneD 13113 Specdb::NmrOneD 13114 Specdb::NmrOneD 13115 Specdb::NmrOneD 13116 Specdb::NmrOneD 13117 Specdb::NmrOneD 13118 Specdb::NmrOneD 13119 Specdb::NmrOneD 13120 Specdb::NmrOneD 13121 HMDB0015564 Milk (Cow) Type 2 specific 89.098 314.0 0.19 uM