1.0 2016-09-30 23:23:21 UTC 2020-04-22 15:17:51 UTC BMDB0006559 BMDB06559 Heptaglutamyl folic acid Heptaglutamyl folate (3S,9S)-3,9-Diamino-5,6,6-tris[(2S)-2-amino-4-carboxybutanoyl]-7-{n-[(2S)-2-amino-4-carboxybutanoyl]-1-(4-{[(4-hydroxy-2-imino-1,2-dihydropteridin-6-yl)methyl]amino}phenyl)formamido}-7-({[(2S)-2-amino-4-carboxybutanoyl]oxy}carbonyl)-4,8-dioxoundecane-1,5,11-tricarboxylate C54H68N14O27 1345.1953 1344.43783304 (3S,9S)-3,9-diamino-5,6,6-tris[(2S)-2-amino-4-carboxybutanoyl]-7-{N-[(2S)-2-amino-4-carboxybutanoyl]-1-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido}-7-({[(2S)-2-amino-4-carboxybutanoyl]oxy}carbonyl)-4,8-dioxoundecane-1,5,11-tricarboxylic acid (3S,9S)-3,9-diamino-5,6,6-tris[(2S)-2-amino-4-carboxybutanoyl]-7-{N-[(2S)-2-amino-4-carboxybutanoyl]-1-(4-{[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino}phenyl)formamido}-7-({[(2S)-2-amino-4-carboxybutanoyl]oxy}carbonyl)-4,8-dioxoundecane-1,5,11-tricarboxylic acid N[C@@H](CCC(O)=O)C(=O)OC(=O)C(N(C(=O)[C@@H](N)CCC(O)=O)C(=O)C1=CC=C(NCC2=NC3=C(N=C2)N=C(N)NC3=O)C=C1)(C(=O)[C@@H](N)CCC(O)=O)C(C(=O)[C@@H](N)CCC(O)=O)(C(=O)[C@@H](N)CCC(O)=O)C(C(O)=O)(C(=O)[C@@H](N)CCC(O)=O)C(=O)[C@@H](N)CCC(O)=O InChI=1S/C54H68N14O27/c55-24(5-12-31(69)70)39(83)52(49(92)93,40(84)25(56)6-13-32(71)72)53(41(85)26(57)7-14-33(73)74,42(86)27(58)8-15-34(75)76)54(43(87)28(59)9-16-35(77)78,50(94)95-48(91)30(61)11-18-37(81)82)68(47(90)29(60)10-17-36(79)80)46(89)21-1-3-22(4-2-21)63-19-23-20-64-44-38(65-23)45(88)67-51(62)66-44/h1-4,20,24-30,63H,5-19,55-61H2,(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,92,93)(H3,62,64,66,67,88)/t24-,25-,26-,27-,28-,29-,30-,54?/m0/s1 KNLHIYYNBQALAI-IMYKNWLQSA-N belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides Alpha amino acid amides Alpha-amino ketones Amino acids Amino fatty acids Aminobenzamides Aminopyrimidines and derivatives Aniline and substituted anilines Azacyclic compounds Benzoyl derivatives Beta-hydroxy ketones Beta-keto acids and derivatives Carboxylic acid anhydrides Carboxylic acids Dicarboximides Gamma amino acids and derivatives Gamma-amino ketones Gamma-keto acids and derivatives Glutamic acid and derivatives Heteroaromatic compounds Hippuric acids and derivatives Hydrocarbon derivatives Monoalkylamines N-acyl amines N-substituted carboxylic acid imides Organic oxides Organopnictogen compounds Phenylalkylamines Pterins and derivatives Pyrazines Pyrimidones Secondary alkylarylamines Vinylogous amides Alpha peptide Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-aminoketone Amine Amino acid Amino acid or derivatives Amino fatty acid Aminobenzamide Aminobenzoic acid or derivatives Aminopyrimidine Aniline or substituted anilines Aralkylamine Aromatic heteropolycyclic compound Azacycle Benzenoid Benzoic acid or derivatives Benzoyl Beta-hydroxy ketone Beta-keto acid Carbonyl group Carboxylic acid Carboxylic acid anhydride Carboxylic acid imide Carboxylic acid imide, n-substituted Dicarboximide Fatty acyl Gamma amino acid or derivatives Gamma-aminoketone Gamma-keto acid Glutamic acid or derivatives Heteroaromatic compound Hippuric acid or derivatives Hydrocarbon derivative Keto acid Ketone Monocyclic benzene moiety N-acyl-amine Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenylalkylamine Primary aliphatic amine Primary amine Pteridine Pterin Pyrazine Pyrimidine Pyrimidone Secondary aliphatic/aromatic amine Secondary amine Vinylogous amide Aromatic heteropolycyclic compounds Solid logp -2.86 ALOGPS logs -3.38 ALOGPS logp -5.9 ChemAxon pka_strongest_acidic 2.24 ChemAxon iupac (3S,9S)-3,9-diamino-5,6,6-tris[(2S)-2-amino-4-carboxybutanoyl]-7-{N-[(2S)-2-amino-4-carboxybutanoyl]-1-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido}-7-({[(2S)-2-amino-4-carboxybutanoyl]oxy}carbonyl)-4,8-dioxoundecane-1,5,11-tricarboxylic acid ChemAxon average_mass 1345.1953 ChemAxon mono_mass 1344.43783304 ChemAxon smiles N[C@@H](CCC(O)=O)C(=O)OC(=O)C(N(C(=O)[C@@H](N)CCC(O)=O)C(=O)C1=CC=C(NCC2=NC3=C(N=C2)N=C(N)NC3=O)C=C1)(C(=O)[C@@H](N)CCC(O)=O)C(C(=O)[C@@H](N)CCC(O)=O)(C(=O)[C@@H](N)CCC(O)=O)C(C(O)=O)(C(=O)[C@@H](N)CCC(O)=O)C(=O)[C@@H](N)CCC(O)=O ChemAxon formula C54H68N14O27 ChemAxon inchi InChI=1S/C54H68N14O27/c55-24(5-12-31(69)70)39(83)52(49(92)93,40(84)25(56)6-13-32(71)72)53(41(85)26(57)7-14-33(73)74,42(86)27(58)8-15-34(75)76)54(43(87)28(59)9-16-35(77)78,50(94)95-48(91)30(61)11-18-37(81)82)68(47(90)29(60)10-17-36(79)80)46(89)21-1-3-22(4-2-21)63-19-23-20-64-44-38(65-23)45(88)67-51(62)66-44/h1-4,20,24-30,63H,5-19,55-61H2,(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,92,93)(H3,62,64,66,67,88)/t24-,25-,26-,27-,28-,29-,30-,54?/m0/s1 ChemAxon inchikey KNLHIYYNBQALAI-IMYKNWLQSA-N ChemAxon polar_surface_area 751.93 ChemAxon refractivity 309.73 ChemAxon polarizability 126.39 ChemAxon rotatable_bond_count 44 ChemAxon acceptor_count 38 ChemAxon donor_count 18 ChemAxon physiological_charge -4 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 287368 Specdb::MsMs 287369 Specdb::MsMs 287370 Specdb::MsMs 326191 Specdb::MsMs 326192 Specdb::MsMs 326193 Specdb::MsMs 2470635 Specdb::MsMs 2470636 Specdb::MsMs 2470637 Specdb::MsMs 2494832 Specdb::MsMs 2494833 Specdb::MsMs 2494834 Specdb::NmrOneD 74832 Specdb::NmrOneD 74833 Specdb::NmrOneD 74834 Specdb::NmrOneD 74835 Specdb::NmrOneD 74836 Specdb::NmrOneD 74837 Specdb::NmrOneD 74838 Specdb::NmrOneD 74839 Specdb::NmrOneD 74840 Specdb::NmrOneD 74841 Specdb::NmrOneD 74842 Specdb::NmrOneD 74843 Specdb::NmrOneD 74844 Specdb::NmrOneD 74845 Specdb::NmrOneD 74846 Specdb::NmrOneD 74847 Specdb::NmrOneD 74848 Specdb::NmrOneD 74849 Specdb::NmrOneD 74850 Specdb::NmrOneD 74851 FDB023971 35016009 53477856 89846 2304198