1.0 2010-04-08 22:04:48 UTC 2020-02-24 19:10:18 UTC FDB001011 Pentasine Cross-linking amino acid isolated from bovine ligament elastin. Pentasine is found in animal foods. C30H49N6O10 653.7443 653.351016818 2-[(1E)-6-amino-3-(3-amino-3-carboxypropyl)-6-carboxyhex-1-en-1-yl]-3,5-bis(3-amino-3-carboxypropyl)-1-(5-amino-5-carboxypentyl)pyridin-1-ium 2-[(1E)-6-amino-3-(3-amino-3-carboxypropyl)-6-carboxyhex-1-en-1-yl]-3,5-bis(3-amino-3-carboxypropyl)-1-(5-amino-5-carboxypentyl)pyridin-1-ium 108133-63-7 NC(CCCC[N+]1=CC(CCC(N)C(O)=O)=CC(CCC(N)C(O)=O)=C1\C=C\C(CCC(N)C(O)=O)CCC(N)C(O)=O)C(O)=O InChI=1S/C30H48N6O10/c31-20(26(37)38)3-1-2-14-36-16-18(6-11-23(34)29(43)44)15-19(8-12-24(35)30(45)46)25(36)13-7-17(4-9-21(32)27(39)40)5-10-22(33)28(41)42/h7,13,15-17,20-24H,1-6,8-12,14,31-35H2,(H4-,37,38,39,40,41,42,43,44,45,46)/p+1/b13-7+ OQTAHGSASYCZIY-NTUHNPAUSA-O belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. Pentacarboxylic acids and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Pentacarboxylic acids and derivatives Aromatic heteromonocyclic compounds Alpha amino acids Amino acids Amino fatty acids Aralkylamines Azacyclic compounds Carbonyl compounds Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Monoalkylamines Organic cations Organic oxides Organopnictogen compounds Pyridinium derivatives Alpha-amino acid Alpha-amino acid or derivatives Amine Amino acid Amino acid or derivatives Amino fatty acid Aralkylamine Aromatic heteromonocyclic compound Azacycle Carbonyl group Carboxylic acid Fatty acyl Heteroaromatic compound Hydrocarbon derivative Organic cation Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pentacarboxylic acid or derivatives Primary aliphatic amine Primary amine Pyridine Pyridinium logp -4.75 ALOGPS logs -4.92 ALOGPS solubility 8.37e-03 g/l ALOGPS logp -11 ChemAxon pka_strongest_acidic 1.01 ChemAxon pka_strongest_basic 10 ChemAxon iupac 2-[(1E)-6-amino-3-(3-amino-3-carboxypropyl)-6-carboxyhex-1-en-1-yl]-3,5-bis(3-amino-3-carboxypropyl)-1-(5-amino-5-carboxypentyl)pyridin-1-ium ChemAxon average_mass 653.7443 ChemAxon mono_mass 653.351016818 ChemAxon smiles NC(CCCC[N+]1=CC(CCC(N)C(O)=O)=CC(CCC(N)C(O)=O)=C1\C=C\C(CCC(N)C(O)=O)CCC(N)C(O)=O)C(O)=O ChemAxon formula C30H49N6O10 ChemAxon inchi InChI=1S/C30H48N6O10/c31-20(26(37)38)3-1-2-14-36-16-18(6-11-23(34)29(43)44)15-19(8-12-24(35)30(45)46)25(36)13-7-17(4-9-21(32)27(39)40)5-10-22(33)28(41)42/h7,13,15-17,20-24H,1-6,8-12,14,31-35H2,(H4-,37,38,39,40,41,42,43,44,45,46)/p+1/b13-7+ ChemAxon inchikey OQTAHGSASYCZIY-NTUHNPAUSA-O ChemAxon polar_surface_area 320.48 ChemAxon refractivity 166.81 ChemAxon polarizability 69.05 ChemAxon rotatable_bond_count 24 ChemAxon acceptor_count 15 ChemAxon donor_count 10 ChemAxon physiological_charge 1 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 45114 Specdb::MsMs 45115 Specdb::MsMs 45116 Specdb::MsMs 114294 Specdb::MsMs 114295 Specdb::MsMs 114296 Specdb::MsMs 3016374 Specdb::MsMs 3016375 Specdb::MsMs 3016376 Specdb::CMs 22577 Specdb::CMs 646946 Specdb::CMs 646947 Specdb::CMs 646948 Specdb::CMs 646949 Specdb::CMs 646950 Specdb::CMs 646951 Specdb::CMs 646952 Specdb::CMs 646953 Specdb::CMs 646954 Specdb::CMs 646955 Specdb::CMs 646956 Specdb::CMs 646957 Specdb::CMs 646958 Specdb::CMs 646959 Specdb::CMs 646960 Specdb::CMs 646961 Specdb::CMs 646962 Specdb::CMs 646963 Specdb::CMs 646964 Specdb::CMs 646965 Specdb::CMs 646966 Specdb::CMs 646967 Specdb::CMs 646968 Specdb::CMs 646969 Specdb::NmrOneD 159530 Specdb::NmrOneD 159531 Specdb::NmrOneD 159532 Specdb::NmrOneD 159533 Specdb::NmrOneD 159534 Specdb::NmrOneD 159535 Specdb::NmrOneD 159536 Specdb::NmrOneD 159537 Specdb::NmrOneD 159538 Specdb::NmrOneD 159539 Specdb::NmrOneD 159540 Specdb::NmrOneD 159541 Specdb::NmrOneD 159542 Specdb::NmrOneD 159543 Specdb::NmrOneD 159544 Specdb::NmrOneD 159545 Specdb::NmrOneD 159546 Specdb::NmrOneD 159547 Specdb::NmrOneD 159548 Specdb::NmrOneD 159549 HMDB29803 #<Reference:0x000055ce31eb39f8>