1.0 2010-04-08 22:14:08 UTC 2019-11-26 03:17:06 UTC FDB019108 Na-Hexanoyl-Nb-inosityltryptophan Constituent of green gram flowers (Phaseolus aureus). Na-Hexanoyl-Nb-inosityltryptophan is found in pulses. (L)-Na-Hexanoyl-Nb-inosityl-tryptophan (S)-Na-Hexanoyl-Nb-inosityl-tryptophan Na-Hexanoyl-Nb-inosityl-tryptophan Na-Hexanoyl-Nb-inosityltryptophan C23H32N2O8 464.5088 464.21586601 2-hexanamido-3-[1-(2,3,4,5,6-pentahydroxycyclohexyl)-1H-indol-3-yl]propanoic acid 2-hexanamido-3-[1-(2,3,4,5,6-pentahydroxycyclohexyl)indol-3-yl]propanoic acid 124772-47-0 CCCCCC(=O)NC(CC1=CN(C2C(O)C(O)C(O)C(O)C2O)C2=C1C=CC=C2)C(O)=O InChI=1S/C23H32N2O8/c1-2-3-4-9-16(26)24-14(23(32)33)10-12-11-25(15-8-6-5-7-13(12)15)17-18(27)20(29)22(31)21(30)19(17)28/h5-8,11,14,17-22,27-31H,2-4,9-10H2,1H3,(H,24,26)(H,32,33) ZUUILEUIJMVLIM-UHFFFAOYSA-N belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. N-acyl-alpha amino acids Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic heteropolycyclic compounds 3-alkylindoles Azacyclic compounds Benzenoids Carbonyl compounds Carboxylic acids Cyclitols and derivatives Cyclohexanols Heteroaromatic compounds Hydrocarbon derivatives Indolyl carboxylic acids and derivatives Monocarboxylic acids and derivatives N-acyl amines N-alkylindoles Organic oxides Organonitrogen compounds Organopnictogen compounds Polyols Secondary carboxylic acid amides Substituted pyrroles 3-alkylindole Alcohol Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxamide group Carboxylic acid Cyclic alcohol Cyclitol or derivatives Cyclohexanol Fatty acyl Fatty amide Heteroaromatic compound Hydrocarbon derivative Indole Indole or derivatives Indolyl carboxylic acid derivative Monocarboxylic acid or derivatives N-acyl-alpha-amino acid N-acyl-amine N-alkylindole Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Polyol Pyrrole Secondary alcohol Secondary carboxylic acid amide Substituted pyrrole logp 0.55 ALOGPS logs -2.65 ALOGPS solubility 1.05e+00 g/l ALOGPS melting_point 230 oC logp -0.01 ChemAxon pka_strongest_acidic 3.87 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac 2-hexanamido-3-[1-(2,3,4,5,6-pentahydroxycyclohexyl)-1H-indol-3-yl]propanoic acid ChemAxon average_mass 464.5088 ChemAxon mono_mass 464.21586601 ChemAxon smiles CCCCCC(=O)NC(CC1=CN(C2C(O)C(O)C(O)C(O)C2O)C2=C1C=CC=C2)C(O)=O ChemAxon formula C23H32N2O8 ChemAxon inchi InChI=1S/C23H32N2O8/c1-2-3-4-9-16(26)24-14(23(32)33)10-12-11-25(15-8-6-5-7-13(12)15)17-18(27)20(29)22(31)21(30)19(17)28/h5-8,11,14,17-22,27-31H,2-4,9-10H2,1H3,(H,24,26)(H,32,33) ChemAxon inchikey ZUUILEUIJMVLIM-UHFFFAOYSA-N ChemAxon polar_surface_area 172.48 ChemAxon refractivity 116.49 ChemAxon polarizability 49.09 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 8 ChemAxon donor_count 7 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 11317 Specdb::CMs 46435 Specdb::CMs 162333 Specdb::NmrOneD 33482 Specdb::NmrOneD 33483 Specdb::NmrOneD 33484 Specdb::NmrOneD 33485 Specdb::NmrOneD 33486 Specdb::NmrOneD 33487 Specdb::NmrOneD 33488 Specdb::NmrOneD 33489 Specdb::NmrOneD 33490 Specdb::NmrOneD 33491 Specdb::NmrOneD 33492 Specdb::NmrOneD 33493 Specdb::NmrOneD 33494 Specdb::NmrOneD 33495 Specdb::NmrOneD 33496 Specdb::NmrOneD 33497 Specdb::NmrOneD 33498 Specdb::NmrOneD 33499 Specdb::NmrOneD 33500 Specdb::NmrOneD 33501 Specdb::MsMs 49488 Specdb::MsMs 49489 Specdb::MsMs 49490 Specdb::MsMs 113211 Specdb::MsMs 113212 Specdb::MsMs 113213 Specdb::MsMs 3035198 Specdb::MsMs 3035199 Specdb::MsMs 3035200 Specdb::MsMs 3104684 Specdb::MsMs 3104685 Specdb::MsMs 3104686 HMDB39501 #<Reference:0x000055ce308963a0> Pulses Unknown generic