1.0 2016-09-30 23:22:29 UTC 2020-04-22 15:17:35 UTC BMDB0006487 BMDB06487 Pentaglutamyl folate Pentaglutamyl folic acid Pte-penta-glu Pteroylpentaglutamate Pteroylpentaglutamic acid (2S)-2-{[(4S)-4-carboxy-4-{[(4S)-4-carboxy-4-{[(4S)-4-carboxy-4-{[(4S)-4-carboxy-1-hydroxy-4-[(4-{[(4-hydroxy-2-imino-1,2-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]butylidene]amino}-1-hydroxybutylidene]amino}-1-hydroxybutylidene]amino}-1-hydroxybutylidene]amino}pentanedioate C39H47N11O18 957.8534 957.310053755 (2S)-2-[(4S)-4-[(4S)-4-[(4S)-4-[(4S)-4-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid (2S)-2-[(4S)-4-[(4S)-4-[(4S)-4-[(4S)-4-[(4-{[(2-amino-4-oxo-1H-pteridin-6-yl)methyl]amino}phenyl)formamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid 33611-85-7 NC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=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)C(O)=O)C(O)=O)=CN=C2N1 InChI=1S/C39H47N11O18/c40-39-49-31-30(33(58)50-39)43-19(16-42-31)15-41-18-3-1-17(2-4-18)32(57)48-24(38(67)68)8-13-28(54)46-22(36(63)64)6-11-26(52)44-20(34(59)60)5-10-25(51)45-21(35(61)62)7-12-27(53)47-23(37(65)66)9-14-29(55)56/h1-4,16,20-24,41H,5-15H2,(H,44,52)(H,45,51)(H,46,54)(H,47,53)(H,48,57)(H,55,56)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H3,40,42,49,50,58)/t20-,21-,22-,23-,24-/m0/s1 IVSPPVMFGMVDLI-LSBAASHUSA-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 Hexacarboxylic acids and derivatives Hippuric acids Hydrocarbon derivatives N-acyl amines N-acyl-L-alpha-amino acids Organic oxides Organopnictogen compounds Phenylalkylamines Primary amines Pterins and derivatives Pyrazines Pyrimidones Secondary alkylarylamines Secondary carboxylic acid amides 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 Hexacarboxylic acid or derivatives 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 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 Vinylogous amide Aromatic heteropolycyclic compounds Solid logp -0.85 ALOGPS logs -3.90 ALOGPS logp -4 ChemAxon pka_strongest_acidic 2.72 ChemAxon pka_strongest_basic -7.7 ChemAxon iupac (2S)-2-[(4S)-4-[(4S)-4-[(4S)-4-[(4S)-4-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid ChemAxon average_mass 957.8534 ChemAxon mono_mass 957.310053755 ChemAxon smiles NC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=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)C(O)=O)C(O)=O)=CN=C2N1 ChemAxon formula C39H47N11O18 ChemAxon inchi InChI=1S/C39H47N11O18/c40-39-49-31-30(33(58)50-39)43-19(16-42-31)15-41-18-3-1-17(2-4-18)32(57)48-24(38(67)68)8-13-28(54)46-22(36(63)64)6-11-26(52)44-20(34(59)60)5-10-25(51)45-21(35(61)62)7-12-27(53)47-23(37(65)66)9-14-29(55)56/h1-4,16,20-24,41H,5-15H2,(H,44,52)(H,45,51)(H,46,54)(H,47,53)(H,48,57)(H,55,56)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H3,40,42,49,50,58)/t20-,21-,22-,23-,24-/m0/s1 ChemAxon inchikey IVSPPVMFGMVDLI-LSBAASHUSA-N ChemAxon polar_surface_area 474.59 ChemAxon refractivity 223.36 ChemAxon polarizability 91.54 ChemAxon rotatable_bond_count 29 ChemAxon acceptor_count 24 ChemAxon donor_count 14 ChemAxon physiological_charge -6 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 307720 Specdb::MsMs 307721 Specdb::MsMs 307722 Specdb::MsMs 351733 Specdb::MsMs 351734 Specdb::MsMs 351735 Specdb::MsMs 2297752 Specdb::MsMs 2297753 Specdb::MsMs 2297754 Specdb::MsMs 2638339 Specdb::MsMs 2638340 Specdb::MsMs 2638341 Specdb::NmrOneD 74552 Specdb::NmrOneD 74553 Specdb::NmrOneD 74554 Specdb::NmrOneD 74555 Specdb::NmrOneD 74556 Specdb::NmrOneD 74557 Specdb::NmrOneD 74558 Specdb::NmrOneD 74559 Specdb::NmrOneD 74560 Specdb::NmrOneD 74561 Specdb::NmrOneD 74562 Specdb::NmrOneD 74563 Specdb::NmrOneD 74564 Specdb::NmrOneD 74565 Specdb::NmrOneD 74566 Specdb::NmrOneD 74567 Specdb::NmrOneD 74568 Specdb::NmrOneD 74569 Specdb::NmrOneD 74570 Specdb::NmrOneD 74571 FDB023937 66096 73374 2304239