1.0 2010-04-08 22:10:39 UTC 2019-11-26 03:08:18 UTC FDB013320 (1R*,3S*,3'R*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid Alkaloid from fermented radish roots. (1R*,3S*,3'R*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid is found in root vegetables. C16H17N3O2S 315.39 315.104147493 1-(2-sulfanylidenepyrrolidin-3-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid 1-(2-sulfanylidenepyrrolidin-3-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid OC(=O)C1CC2=C(NC3=C2C=CC=C3)C(N1)C1CCNC1=S InChI=1S/C16H17N3O2S/c20-16(21)12-7-10-8-3-1-2-4-11(8)18-14(10)13(19-12)9-5-6-17-15(9)22/h1-4,9,12-13,18-19H,5-7H2,(H,17,22)(H,20,21) YHAYSIGUKKXZJH-UHFFFAOYSA-N belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole. Harmala alkaloids Organic compounds Alkaloids and derivatives Harmala alkaloids Aromatic heteropolycyclic compounds 3-alkylindoles Alpha amino acids Amino acids Aralkylamines Azacyclic compounds Benzenoids Beta carbolines Carbonyl compounds Carboxylic acids Dialkylamines Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Pyrroles Pyrrolidines Thiocarbonyl compounds Thiolactams 3-alkylindole Alpha-amino acid Alpha-amino acid or derivatives Amine Amino acid Amino acid or derivatives Aralkylamine Aromatic heteropolycyclic compound Azacycle Benzenoid Beta-carboline Carbonyl group Carboxylic acid Carboxylic acid derivative Harman Heteroaromatic compound Hydrocarbon derivative Indole Indole or derivatives Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Pyridoindole Pyrrole Pyrrolidine Secondary aliphatic amine Secondary amine Thiocarbonyl group Thiolactam logp 1.04 ALOGPS logs -4.12 ALOGPS solubility 2.37e-02 g/l ALOGPS logp -1 ChemAxon pka_strongest_acidic 2.06 ChemAxon pka_strongest_basic 8.85 ChemAxon iupac 1-(2-sulfanylidenepyrrolidin-3-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid ChemAxon average_mass 315.39 ChemAxon mono_mass 315.104147493 ChemAxon smiles OC(=O)C1CC2=C(NC3=C2C=CC=C3)C(N1)C1CCNC1=S ChemAxon formula C16H17N3O2S ChemAxon inchi InChI=1S/C16H17N3O2S/c20-16(21)12-7-10-8-3-1-2-4-11(8)18-14(10)13(19-12)9-5-6-17-15(9)22/h1-4,9,12-13,18-19H,5-7H2,(H,17,22)(H,20,21) ChemAxon inchikey YHAYSIGUKKXZJH-UHFFFAOYSA-N ChemAxon polar_surface_area 77.15 ChemAxon refractivity 87.42 ChemAxon polarizability 33.49 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 3 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 25421 Specdb::CMs 44036 Specdb::CMs 131700 Specdb::CMs 139434 Specdb::MsMs 57714 Specdb::MsMs 57715 Specdb::MsMs 57716 Specdb::MsMs 113478 Specdb::MsMs 113479 Specdb::MsMs 113480 Specdb::MsMs 2807405 Specdb::MsMs 2807406 Specdb::MsMs 2807407 Specdb::MsMs 2898804 Specdb::MsMs 2898805 Specdb::MsMs 2898806 Specdb::NmrOneD 127598 Specdb::NmrOneD 127599 Specdb::NmrOneD 127600 Specdb::NmrOneD 127601 Specdb::NmrOneD 127602 Specdb::NmrOneD 127603 Specdb::NmrOneD 127604 Specdb::NmrOneD 127605 Specdb::NmrOneD 127606 Specdb::NmrOneD 127607 Specdb::NmrOneD 127608 Specdb::NmrOneD 127609 Specdb::NmrOneD 127610 Specdb::NmrOneD 127611 Specdb::NmrOneD 127612 Specdb::NmrOneD 127613 Specdb::NmrOneD 127614 Specdb::NmrOneD 127615 Specdb::NmrOneD 127616 Specdb::NmrOneD 127617 HMDB34767 #<Reference:0x000055ce3251e270> Root vegetables Unknown generic