1.0 2016-10-03 18:33:42 UTC 2020-04-22 15:48:53 UTC BMDB0012177 BMDB12177 5-Methyltetrahydropteroyltri-L-glutamate 5-Methyltetrahydropteroyltri-L-glutamate 5-Methyltetrahydropteroyltri-L-glutamic acid 5-Methyl-5,6,7,8-tetrahydropteroyl tri-gamma-L-glutamate 5-Methyl-5,6,7,8-tetrahydropteroyl tri-γ-L-glutamate 5-Methyltetrahydrofolate triglutamate 5-Methyltetrahydropteroyl-gamma-glutamyl-gamma-glutamylglutamic acid 5-Methyltetrahydropteroyl-γ-glutamyl-γ-glutamylglutamic acid C30H39N9O12 717.6838 717.271817757 (2S)-2-[(4S)-4-[(4S)-4-{[4-({[(6S)-2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid (2S)-2-[(4S)-4-[(4S)-4-{[4-({[(6S)-2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methyl}amino)phenyl]formamido}-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid 133321-34-3 CN1[C@@H](CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)CNC2=C1C(=O)N=C(N)N2 InChI=1S/C30H39N9O12/c1-39-16(13-33-24-23(39)26(45)38-30(31)37-24)12-32-15-4-2-14(3-5-15)25(44)36-19(29(50)51)7-10-21(41)34-17(27(46)47)6-9-20(40)35-18(28(48)49)8-11-22(42)43/h2-5,16-19,32H,6-13H2,1H3,(H,34,41)(H,35,40)(H,36,44)(H,42,43)(H,46,47)(H,48,49)(H,50,51)(H4,31,33,37,38,45)/t16-,17-,18-,19-/m0/s1 HVRNKDVLFAVCJF-VJANTYMQSA-N belongs to the class of organic compounds known as tetrahydrofolic acids and derivatives. These are heterocyclic compounds based on the 5,6,7,8-tetrahydropteroic acid skeleton conjugated with at least one L-glutamic acid unit (or a derivative thereof) . Organic compounds Organoheterocyclic compounds Pteridines and derivatives Pterins and derivatives Tetrahydrofolic acids and derivatives Amino acids Aminobenzamides Aminopyrimidines and derivatives Aniline and substituted anilines Azacyclic compounds Benzoyl derivatives Carbonyl compounds Carboxylic acids Dialkylarylamines Gamma-glutamyl amino acids Glutamic acid and derivatives Glutamine and derivatives Heteroaromatic compounds Hippuric acids Hydrocarbon derivatives N-acyl amines N-acyl-L-alpha-amino acids Oligopeptides Organic oxides Organopnictogen compounds Phenylalkylamines Primary amines 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 Aromatic heteropolycyclic compound Azacycle Benzamide Benzenoid Benzoic acid or derivatives Benzoyl Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid derivative Dialkylarylamine 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 N-acyl-l-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenylalkylamine Primary amine Pyrimidine Pyrimidone Secondary aliphatic/aromatic amine Secondary amine Secondary carboxylic acid amide Tertiary aliphatic/aromatic amine Tertiary amine Tetracarboxylic acid or derivatives Tetrahydrofolic acid or derivatives Vinylogous amide Aromatic heteropolycyclic compounds tetrahydropteroyltri-L-glutamate Solid logp -1.41 ALOGPS logs -3.31 ALOGPS logp -3.9 ChemAxon pka_strongest_acidic 2.69 ChemAxon pka_strongest_basic 3.14 ChemAxon iupac (2S)-2-[(4S)-4-[(4S)-4-{[4-({[(6S)-2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid ChemAxon average_mass 717.6838 ChemAxon mono_mass 717.271817757 ChemAxon smiles CN1[C@@H](CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)CNC2=C1C(=O)N=C(N)N2 ChemAxon formula C30H39N9O12 ChemAxon inchi InChI=1S/C30H39N9O12/c1-39-16(13-33-24-23(39)26(45)38-30(31)37-24)12-32-15-4-2-14(3-5-15)25(44)36-19(29(50)51)7-10-21(41)34-17(27(46)47)6-9-20(40)35-18(28(48)49)8-11-22(42)43/h2-5,16-19,32H,6-13H2,1H3,(H,34,41)(H,35,40)(H,36,44)(H,42,43)(H,46,47)(H,48,49)(H,50,51)(H4,31,33,37,38,45)/t16-,17-,18-,19-/m0/s1 ChemAxon inchikey HVRNKDVLFAVCJF-VJANTYMQSA-N ChemAxon polar_surface_area 331.28 ChemAxon refractivity 182.86 ChemAxon polarizability 70.68 ChemAxon rotatable_bond_count 19 ChemAxon acceptor_count 18 ChemAxon donor_count 11 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::NmrOneD 95658 Specdb::NmrOneD 95659 Specdb::NmrOneD 95660 Specdb::NmrOneD 95661 Specdb::NmrOneD 95662 Specdb::NmrOneD 95663 Specdb::NmrOneD 95664 Specdb::NmrOneD 95665 Specdb::NmrOneD 95666 Specdb::NmrOneD 95667 Specdb::NmrOneD 95668 Specdb::NmrOneD 95669 Specdb::NmrOneD 95670 Specdb::NmrOneD 95671 Specdb::NmrOneD 95672 Specdb::NmrOneD 95673 Specdb::NmrOneD 95674 Specdb::NmrOneD 95675 Specdb::NmrOneD 95676 Specdb::NmrOneD 95677 Specdb::MsMs 37139 Specdb::MsMs 37140 Specdb::MsMs 37141 Specdb::MsMs 39587 Specdb::MsMs 39588 Specdb::MsMs 39589 Specdb::MsMs 3048959 Specdb::MsMs 3048960 Specdb::MsMs 3048961 Specdb::MsMs 3118939 Specdb::MsMs 3118940 Specdb::MsMs 3118941 Specdb::CMs 759073 Specdb::CMs 759074 Specdb::CMs 759075 Specdb::CMs 759076 Specdb::CMs 759077 Specdb::CMs 759078 Specdb::CMs 759079 Specdb::CMs 759080 Specdb::CMs 759081 Specdb::CMs 759082 Specdb::CMs 759083 Specdb::CMs 759084 Specdb::CMs 759085 Specdb::CMs 759086 Specdb::CMs 759087 Specdb::CMs 759088 Specdb::CMs 759089 Specdb::CMs 759090 Specdb::CMs 759091 Specdb::CMs 759092 Specdb::CMs 759093 Specdb::CMs 759094 Specdb::CMs 759095 Specdb::CMs 759096 Specdb::CMs 759097 FDB028831 17625689 16722111 C04489 17614 CPD-1302