1.0 2010-04-08 22:14:42 UTC 2019-11-26 03:18:10 UTC FDB019965 (S,S)-Nt-Histidinylalanine Present in heated milk. Implicated in non-enzymic casein crosslinking of UHT milk and of yoghurts prepared from UHT milkand is) also present in the extrapallial fluid of the estuarine clam (Rangia cuneata). (S,S)-Nt-Histidinylalanine is found in milk and milk products and mollusks. C9H14N4O4 242.2319 242.101504956 2-amino-3-[1-(2-amino-2-carboxyethyl)-1H-imidazol-4-yl]propanoic acid 2-amino-3-[1-(2-amino-2-carboxyethyl)imidazol-4-yl]propanoic acid 65428-77-5 NC(CN1C=NC(CC(N)C(O)=O)=C1)C(O)=O InChI=1S/C9H14N4O4/c10-6(8(14)15)1-5-2-13(4-12-5)3-7(11)9(16)17/h2,4,6-7H,1,3,10-11H2,(H,14,15)(H,16,17) IZQGEZGZCIIKOP-UHFFFAOYSA-N belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Histidine and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic heteromonocyclic compounds Alpha amino acids Amino acids Aralkylamines Azacyclic compounds Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Heteroaromatic compounds Hydrocarbon derivatives Imidazolyl carboxylic acids and derivatives Monoalkylamines N-substituted imidazoles Organic oxides Organopnictogen compounds Alpha-amino acid Amine Amino acid Aralkylamine Aromatic heteromonocyclic compound Azacycle Azole Carbonyl group Carboxylic acid Dicarboxylic acid or derivatives Heteroaromatic compound Histidine or derivatives Hydrocarbon derivative Imidazole Imidazolyl carboxylic acid derivative N-substituted imidazole Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine logp -4.18 ALOGPS logs -1.50 ALOGPS solubility 7.74e+00 g/l ALOGPS logp -6.5 ChemAxon pka_strongest_acidic 1.4 ChemAxon pka_strongest_basic 9.41 ChemAxon iupac 2-amino-3-[1-(2-amino-2-carboxyethyl)-1H-imidazol-4-yl]propanoic acid ChemAxon average_mass 242.2319 ChemAxon mono_mass 242.101504956 ChemAxon smiles NC(CN1C=NC(CC(N)C(O)=O)=C1)C(O)=O ChemAxon formula C9H14N4O4 ChemAxon inchi InChI=1S/C9H14N4O4/c10-6(8(14)15)1-5-2-13(4-12-5)3-7(11)9(16)17/h2,4,6-7H,1,3,10-11H2,(H,14,15)(H,16,17) ChemAxon inchikey IZQGEZGZCIIKOP-UHFFFAOYSA-N ChemAxon polar_surface_area 144.46 ChemAxon refractivity 56.17 ChemAxon polarizability 23.33 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 7 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22139 Specdb::CMs 46714 Specdb::CMs 171729 Specdb::MsMs 315166 Specdb::MsMs 315167 Specdb::MsMs 315168 Specdb::MsMs 361072 Specdb::MsMs 361073 Specdb::MsMs 361074 Specdb::MsMs 2774819 Specdb::MsMs 2774820 Specdb::MsMs 2774821 Specdb::MsMs 2906580 Specdb::MsMs 2906581 Specdb::MsMs 2906582 Specdb::NmrOneD 39262 Specdb::NmrOneD 39263 Specdb::NmrOneD 39264 Specdb::NmrOneD 39265 Specdb::NmrOneD 39266 Specdb::NmrOneD 39267 Specdb::NmrOneD 39268 Specdb::NmrOneD 39269 Specdb::NmrOneD 39270 Specdb::NmrOneD 39271 Specdb::NmrOneD 39272 Specdb::NmrOneD 39273 Specdb::NmrOneD 39274 Specdb::NmrOneD 39275 Specdb::NmrOneD 39276 Specdb::NmrOneD 39277 Specdb::NmrOneD 39278 Specdb::NmrOneD 39279 Specdb::NmrOneD 39280 Specdb::NmrOneD 39281 HMDB40248 #<Reference:0x000055ce31eaf268> Milk and milk products Unknown generic Mollusks Unknown generic 6447