1.0 2016-09-30 22:48:50 UTC 2020-04-22 15:09:04 UTC BMDB0001902 BMDB01902 Pteroyltriglutamic acid Pteroyltriglutamate N-[N-(N-Pteroyl-L-gamma-glutamyl)-L-gamma-glutamyl]-glutamic acid Folic acid diglutamate N-[4-[[(2-amino-1,4-dihydro-4-oxo-6-Pteridinyl)methyl]amino]benzoyl]-L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid N-[N-[N-[4-[[(2-amino-1,4-dihydro-4-oxo-6-Pteridinyl)methyl]amino]benzoyl]-L-.gamma.-glutamyl]-L-.gamma.-glutamyl]- L-glutamic acid Pteropterin Pteroyl-gamma-triglutamic acid Pteroyl-L-glutamyl-gamma-L-glutamyl-gamma-L-glutamic acid Pteroyltri-gamma-L-glutamic acid Teropterin Pteropterin, sodium salt Pteroyl-gamma-glutamyl-gamma-glutamylglutamic acid 2-{[4-carboxy-4-({4-carboxy-1-hydroxy-4-[(4-{[(4-hydroxy-2-imino-1,2-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]butylidene}amino)-1-hydroxybutylidene]amino}pentanedioate Pteroyltriglutamic acid C29H33N9O12 699.6254 699.224867565 2-(4-{4-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-carboxybutanamido}-4-carboxybutanamido)pentanedioic acid 2-(4-{4-[(4-{[(2-amino-4-oxo-1H-pteridin-6-yl)methyl]amino}phenyl)formamido]-4-carboxybutanamido}-4-carboxybutanamido)pentanedioic acid 89-38-3 NC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)=CN=C2N1 InChI=1S/C29H33N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,12,16-18,31H,5-11H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H3,30,32,37,38,44) WOLQREOUPKZMEX-UHFFFAOYSA-N belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides Amino acids Aminobenzamides Aminopyrimidines and derivatives Aniline and substituted anilines Azacyclic compounds Benzoyl derivatives Carbonyl compounds Carboxylic acids Gamma-glutamyl amino acids Glutamic acid and derivatives Glutamine and derivatives Heteroaromatic compounds Hippuric acids Hydrocarbon derivatives N-acyl amines N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Phenylalkylamines Primary amines Pterins and derivatives Pyrazines Pyrimidones Secondary alkylarylamines Secondary carboxylic acid amides Tetracarboxylic acids and derivatives Vinylogous amides Alpha-amino acid or derivatives Alpha-oligopeptide Amine Amino acid Amino acid or derivatives Aminobenzamide Aminobenzoic acid or derivatives Aminopyrimidine Aniline or substituted anilines Aralkylamine Aromatic heteropolycyclic compound Azacycle Benzamide Benzenoid Benzoic acid or derivatives Benzoyl Carbonyl group Carboxamide group Carboxylic acid Fatty acyl Fatty amide Gamma-glutamyl alpha-amino acid Glutamic acid or derivatives Glutamine or derivatives Heteroaromatic compound Hippuric acid Hippuric acid or derivatives Hydrocarbon derivative Monocyclic benzene moiety N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-amine Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenylalkylamine Primary amine Pteridine Pterin Pyrazine Pyrimidine Pyrimidone Secondary aliphatic/aromatic amine Secondary amine Secondary carboxylic acid amide Tetracarboxylic acid or derivatives Vinylogous amide Aromatic heteropolycyclic compounds Solid water_solubility 0.1 mg/mL at 5 °C logp -0.55 ALOGPS logs -3.91 ALOGPS logp -2.6 ChemAxon pka_strongest_acidic 2.98 ChemAxon pka_strongest_basic 2.08 ChemAxon iupac 2-(4-{4-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-carboxybutanamido}-4-carboxybutanamido)pentanedioic acid ChemAxon average_mass 699.6254 ChemAxon mono_mass 699.224867565 ChemAxon smiles NC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)=CN=C2N1 ChemAxon formula C29H33N9O12 ChemAxon inchi InChI=1S/C29H33N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,12,16-18,31H,5-11H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H3,30,32,37,38,44) ChemAxon inchikey WOLQREOUPKZMEX-UHFFFAOYSA-N ChemAxon polar_surface_area 341.79 ChemAxon refractivity 167.19 ChemAxon polarizability 67.38 ChemAxon rotatable_bond_count 19 ChemAxon acceptor_count 18 ChemAxon donor_count 10 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::NmrTwoD 1732 Specdb::MsMs 293608 Specdb::MsMs 293609 Specdb::MsMs 293610 Specdb::MsMs 334114 Specdb::MsMs 334115 Specdb::MsMs 334116 Specdb::MsMs 2780128 Specdb::MsMs 2780129 Specdb::MsMs 2780130 Specdb::MsMs 2925352 Specdb::MsMs 2925353 Specdb::MsMs 2925354 Specdb::CMs 12542 Specdb::CMs 748711 Specdb::CMs 748712 Specdb::CMs 748713 Specdb::CMs 748714 Specdb::CMs 748715 Specdb::CMs 748716 Specdb::CMs 748717 Specdb::CMs 748718 Specdb::CMs 748719 Specdb::CMs 748720 Specdb::CMs 748721 Specdb::CMs 748722 Specdb::CMs 748723 Specdb::CMs 748724 Specdb::CMs 748725 Specdb::CMs 748726 Specdb::CMs 748727 Specdb::CMs 748728 Specdb::CMs 748729 Specdb::CMs 748730 Specdb::CMs 748731 Specdb::CMs 748732 Specdb::CMs 748733 Specdb::CMs 748734 Specdb::NmrOneD 1792 Specdb::NmrOneD 148560 Specdb::NmrOneD 148561 Specdb::NmrOneD 148562 Specdb::NmrOneD 148563 Specdb::NmrOneD 148564 Specdb::NmrOneD 148565 Specdb::NmrOneD 148566 Specdb::NmrOneD 148567 Specdb::NmrOneD 148568 Specdb::NmrOneD 148569 Specdb::NmrOneD 148570 Specdb::NmrOneD 148571 Specdb::NmrOneD 148572 Specdb::NmrOneD 148573 Specdb::NmrOneD 148574 Specdb::NmrOneD 148575 Specdb::NmrOneD 148576 Specdb::NmrOneD 148577 Specdb::NmrOneD 148578 Specdb::NmrOneD 148579 6702 FDB022730 6968 554079 6381