1.0 2016-09-30 22:54:17 UTC 2020-04-22 15:10:42 UTC BMDB0002339 BMDB02339 5-Methoxytryptophan 5-Methoxytryptophan belongs to the class of organic compounds known as serotonins. Serotonins are compounds containing a serotonin moiety, which consists of an indole that bears an aminoethyl a position 2 and a hydroxyl group at position 5. 5-Methoxytryptophan is possibly soluble (in water) and a very strong basic compound (based on its pKa). 5-Methoxytryptophan, (L)-isomer 5-Methoxytryptophan, (DL)-isomer C12H14N2O3 234.2512 234.100442324 (2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid 5-methoxytryptophan 2504-22-5 COC1=CC2=C(NC=C2C[C@H](N)C(O)=O)C=C1 InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1 KVNPSKDDJARYKK-JTQLQIEISA-N belongs to the class of organic compounds known as serotonins. Serotonins are compounds containing a serotonin moiety, which consists of an indole that bears an aminoethyl a position 2 and a hydroxyl group at position 5. Organic compounds Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Serotonins 3-alkylindoles Alkyl aryl ethers Amino acids Anisoles Aralkylamines Azacyclic compounds Carbonyl compounds Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Indolyl carboxylic acids and derivatives L-alpha-amino acids Monoalkylamines Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Substituted pyrroles 3-alkylindole Alkyl aryl ether Alpha-amino acid Alpha-amino acid or derivatives Amine Amino acid Amino acid or derivatives Anisole Aralkylamine Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Ether Heteroaromatic compound Hydrocarbon derivative Indole Indolyl carboxylic acid derivative L-alpha-amino acid Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Pyrrole Serotonin Substituted pyrrole Aromatic heteropolycyclic compounds L-tryptophan derivative Solid logp -1.03 ALOGPS logs -2.11 ALOGPS logp -1.2 ChemAxon pka_strongest_acidic 2.22 ChemAxon pka_strongest_basic 9.42 ChemAxon iupac (2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid ChemAxon average_mass 234.2512 ChemAxon mono_mass 234.100442324 ChemAxon smiles COC1=CC2=C(NC=C2C[C@H](N)C(O)=O)C=C1 ChemAxon formula C12H14N2O3 ChemAxon inchi InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1 ChemAxon inchikey KVNPSKDDJARYKK-JTQLQIEISA-N ChemAxon polar_surface_area 88.34 ChemAxon refractivity 62.67 ChemAxon polarizability 24 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::NmrOneD 1875 Specdb::NmrOneD 122318 Specdb::NmrOneD 122319 Specdb::NmrOneD 122320 Specdb::NmrOneD 122321 Specdb::NmrOneD 122322 Specdb::NmrOneD 122323 Specdb::NmrOneD 122324 Specdb::NmrOneD 122325 Specdb::NmrOneD 122326 Specdb::NmrOneD 122327 Specdb::NmrOneD 122328 Specdb::NmrOneD 122329 Specdb::NmrOneD 122330 Specdb::NmrOneD 122331 Specdb::NmrOneD 122332 Specdb::NmrOneD 122333 Specdb::NmrOneD 122334 Specdb::NmrOneD 122335 Specdb::NmrOneD 122336 Specdb::NmrOneD 122337 Specdb::CMs 13217 Specdb::CMs 38375 Specdb::CMs 168356 Specdb::NmrTwoD 1812 Specdb::MsMs 2064 Specdb::MsMs 2065 Specdb::MsMs 2066 Specdb::MsMs 295045 Specdb::MsMs 295046 Specdb::MsMs 295047 Specdb::MsMs 335965 Specdb::MsMs 335966 Specdb::MsMs 335967 Specdb::MsMs 2413273 Specdb::MsMs 2413274 Specdb::MsMs 2413275 Specdb::MsMs 2552318 Specdb::MsMs 2552319 Specdb::MsMs 2552320 Milk Raw milk, by UPLC-Q-TOF MS E Xi X, Kwok LY, Wang Y, Ma C, Mi Z, Zhang H: Ultra-performance liquid chromatography-quadrupole-time of flight mass spectrometry MS(E)-based untargeted milk metabolomics in dairy cows with subclinical or clinical mastitis. J Dairy Sci. 2017 Jun;100(6):4884-4896. doi: 10.3168/jds.2016-11939. Epub 2017 Mar 23. 28342601 133110 FDB022969 151018 74049 6631 Xi X, Kwok LY, Wang Y, Ma C, Mi Z, Zhang H: Ultra-performance liquid chromatography-quadrupole-time of flight mass spectrometry MS(E)-based untargeted milk metabolomics in dairy cows with subclinical or clinical mastitis. J Dairy Sci. 2017 Jun;100(6):4884-4896. doi: 10.3168/jds.2016-11939. Epub 2017 Mar 23. 28342601