1.0 2010-04-08 22:04:36 UTC 2020-02-24 19:10:08 UTC FDB000520 L-Histidine trimethylbetaine Production by fungi, e.g. Boletus edulis (porcini), Agaricus bisporus (button mushroom). L-Histidine trimethylbetaine is found in mushrooms. Hercynine Histidine trimethylbetaine; L-form Nalpha,Nalpha,Nalpha-Trimethyl-L-histidine C9H15N3O2 197.2343 197.116426739 3-(1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate 3-(3H-imidazol-4-yl)-2-(trimethylammonio)propanoate 534-30-5 C[N+](C)(C)C(CC1=CN=CN1)C([O-])=O InChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14) GPPYTCRVKHULJH-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 Aralkylamines Azacyclic compounds Carbonyl compounds Carboxylic acid salts Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Imidazolyl carboxylic acids and derivatives Monocarboxylic acids and derivatives Organic oxides Organic salts Organic zwitterions Organopnictogen compounds Tetraalkylammonium salts Alpha-amino acid Amine Aralkylamine Aromatic heteromonocyclic compound Azacycle Azole Carbonyl group Carboxylic acid Carboxylic acid salt Heteroaromatic compound Histidine or derivatives Hydrocarbon derivative Imidazole Imidazolyl carboxylic acid derivative Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organic zwitterion Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Quaternary ammonium salt Tetraalkylammonium salt a small molecule logp -1.78 ALOGPS logs -2.05 ALOGPS solubility 2.21e+00 g/l ALOGPS melting_point Mp 237-238° dec. logp -4.5 ChemAxon pka_strongest_acidic 2.03 ChemAxon pka_strongest_basic 6.7 ChemAxon iupac 3-(1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate ChemAxon average_mass 197.2343 ChemAxon mono_mass 197.116426739 ChemAxon smiles C[N+](C)(C)C(CC1=CN=CN1)C([O-])=O ChemAxon formula C9H15N3O2 ChemAxon inchi InChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14) ChemAxon inchikey GPPYTCRVKHULJH-UHFFFAOYSA-N ChemAxon polar_surface_area 68.81 ChemAxon refractivity 74.88 ChemAxon polarizability 20.18 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22371 Specdb::CMs 117211 Specdb::CMs 157224 Specdb::MsIr 3428 Specdb::MsIr 3429 Specdb::MsIr 3430 Specdb::NmrOneD 15482 Specdb::NmrOneD 15483 Specdb::NmrOneD 15484 Specdb::NmrOneD 15485 Specdb::NmrOneD 15486 Specdb::NmrOneD 15487 Specdb::NmrOneD 15488 Specdb::NmrOneD 15489 Specdb::NmrOneD 15490 Specdb::NmrOneD 15491 Specdb::NmrOneD 15492 Specdb::NmrOneD 15493 Specdb::NmrOneD 15494 Specdb::NmrOneD 15495 Specdb::NmrOneD 15496 Specdb::NmrOneD 15497 Specdb::NmrOneD 15498 Specdb::NmrOneD 15499 Specdb::NmrOneD 15500 Specdb::NmrOneD 15501 Specdb::MsMs 315697 Specdb::MsMs 315698 Specdb::MsMs 315699 Specdb::MsMs 361771 Specdb::MsMs 361772 Specdb::MsMs 361773 Specdb::MsMs 2825158 Specdb::MsMs 2825159 Specdb::MsMs 2825160 Specdb::MsMs 2854372 Specdb::MsMs 2854373 Specdb::MsMs 2854374 HMDB29422 15781 #<Reference:0x000055ce331f6d58> Amaranth Type 1 specific Amaranthus 3564 Annual wild rice Type 1 specific Zizania aquatica 75727 Barley Type 1 specific Hordeum vulgare 4513 Breakfast cereal Type 2 specific Bulgur Type 2 specific Cereals and cereal products Unknown generic Common buckwheat Type 1 specific Fagopyrum esculentum 3617 Common mushroom Type 1 specific Agaricus bisporus 5341 Common wheat Type 1 specific Triticum aestivum 4565 Corn Type 1 specific Zea mays 4577 Flour Type 2 specific Hard wheat Type 1 specific Triticum durum 4567 Millet Type 1 specific Panicum miliaceum 4540 Mushrooms Unknown generic Oat Type 1 specific Avena sativa 4498 Oriental wheat Type 1 specific Triticum turanicum 376534 Oyster mushroom Type 1 specific Pleurotus ostreatus 5322 Quinoa Type 1 specific Chenopodium quinoa 63459 Red rice Type 1 specific Oryza rufipogon 4529 Rice Type 1 specific Oryza sativa 4530 Rye Type 1 specific Secale cereale 4550 Sorghum Type 1 specific Sorghum bicolor 4558 Soy bean Type 1 specific Glycine max 3847 Spelt Type 1 specific Triticum spelta 58933 Tartary buckwheat Type 1 specific Fagopyrum tataricum 62330 Teff Type 1 specific Eragrostis tef 110835 Triticale Type 1 specific X Triticosecale rimpaui Wheat Type 1 specific Triticum 4564 Wild rice Type 1 specific Zizania 15949