1.0 2016-09-30 22:34:40 UTC 2020-05-11 20:47:46 UTC BMDB0000671 BMDB00671 Indolelactic acid Indolelactate 3-(indol-3-yl) LACTic acid (2S)-2-Hydroxy-3-(1H-indol-3-yl)propanoic acid (2S)-2-Hydroxy-3-(1H-indol-3-yl)propionic acid (2S)-2-Hydroxy-3-indoylpropanoic acid (2S)-2-Hydroxy-3-indoylpropionic acid (S)-2-Hydroxy-3-(1H-indol-3-yl)propanoic acid (S)-2-Hydroxy-3-(1H-indol-3-yl)propionic acid (S)-Indole-3-lactic acid (AlphaS)-alpha-hydroxy-1H-indole-3-propanoic acid (AlphaS)-alpha-hydroxy-1H-indole-3-propionic acid (ΑS)-α-hydroxy-1H-indole-3-propanoic acid (ΑS)-α-hydroxy-1H-indole-3-propionic acid 2-(1H-indol-3-yl)Acetaldehyde 2-Hydroxy-3-(1H-indol-3-yl)propanoic acid 2-Hydroxy-3-(1H-indol-3-yl)propionic acid 2-Hydroxy-3-(3-indolyl)propanoic acid 2-Hydroxy-3-(3-indolyl)propionic acid 3-(3-Indolyl)-2-hydroxypropanoic acid 3-(3-Indolyl)-2-hydroxypropionic acid 3-(3-Indolyl)-DL-lactic acid 3-Indolyllactic acid Indole-3-L-lactic acid Indole-3-lactic acid L-3-(3-Indolyl)lactic acid L-Indole-3-lactic acid alpha-Hydroxy-1H-indole-3-propanoic acid alpha-Hydroxy-1H-indole-3-propionic acid beta-(3-Indolyl)lactic acid beta-Indolyllactic acid Α-hydroxy-1H-indole-3-propanoic acid Α-hydroxy-1H-indole-3-propionic acid Β-(3-indolyl)lactic acid Β-indolyllactic acid Indolelactic acid C11H11NO3 205.2099 205.073893223 (2S)-2-hydroxy-3-(1H-indol-3-yl)propanoic acid 3-(indol-3-yl) lactate 7417-65-4 O[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/t10-/m0/s1 XGILAAMKEQUXLS-JTQLQIEISA-N belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring. Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Indolyl carboxylic acids and derivatives 3-alkylindoles Alpha hydroxy acids and derivatives Azacyclic compounds Benzenoids Carbonyl compounds Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Secondary alcohols Substituted pyrroles 3-alkylindole Alcohol Alpha-hydroxy acid Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Heteroaromatic compound Hydrocarbon derivative Hydroxy acid Indole Indolyl carboxylic acid derivative Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyrrole Secondary alcohol Substituted pyrrole Aromatic heteropolycyclic compounds Solid water_solubility 17 mg/mL logp 1.33 ALOGPS logs -1.99 ALOGPS logp 1.28 ChemAxon pka_strongest_acidic 4.14 ChemAxon pka_strongest_basic -3.9 ChemAxon iupac (2S)-2-hydroxy-3-(1H-indol-3-yl)propanoic acid ChemAxon average_mass 205.2099 ChemAxon mono_mass 205.073893223 ChemAxon smiles O[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O ChemAxon formula C11H11NO3 ChemAxon inchi InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/t10-/m0/s1 ChemAxon inchikey XGILAAMKEQUXLS-JTQLQIEISA-N ChemAxon polar_surface_area 73.32 ChemAxon refractivity 54.55 ChemAxon polarizability 20.7 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 3 ChemAxon donor_count 3 ChemAxon physiological_charge -1 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::MsIr 727 Specdb::MsIr 728 Specdb::MsIr 729 Specdb::MsMs 254661 Specdb::MsMs 254662 Specdb::MsMs 254663 Specdb::MsMs 274602 Specdb::MsMs 274603 Specdb::MsMs 274604 Specdb::MsMs 1448550 Specdb::MsMs 1448551 Specdb::MsMs 1448552 Specdb::MsMs 1448553 Specdb::MsMs 1448554 Specdb::MsMs 1448555 Specdb::MsMs 2829904 Specdb::MsMs 2829905 Specdb::MsMs 2829906 Specdb::MsMs 2852899 Specdb::MsMs 2852900 Specdb::MsMs 2852901 Specdb::CMs 7582 Specdb::CMs 102804 Specdb::CMs 102805 Specdb::CMs 102806 Specdb::CMs 102807 Specdb::CMs 102808 Specdb::CMs 102809 Specdb::CMs 135549 Specdb::CMs 143283 Specdb::CMs 1072328 Specdb::CMs 1072329 Specdb::CMs 1072331 Specdb::CMs 1072333 Specdb::CMs 1072335 Specdb::CMs 1072337 Specdb::CMs 1072339 Specdb::CMs 1072341 Specdb::CMs 1072342 Specdb::CMs 1072344 Specdb::CMs 1072346 Specdb::CMs 1072348 Specdb::NmrTwoD 2066 Specdb::NmrOneD 5249 Specdb::NmrOneD 144810 Specdb::NmrOneD 144811 Specdb::NmrOneD 144812 Specdb::NmrOneD 144813 Specdb::NmrOneD 144814 Specdb::NmrOneD 144815 Specdb::NmrOneD 144816 Specdb::NmrOneD 144817 Specdb::NmrOneD 144818 Specdb::NmrOneD 144819 Specdb::NmrOneD 144820 Specdb::NmrOneD 144821 Specdb::NmrOneD 144822 Specdb::NmrOneD 144823 Specdb::NmrOneD 144824 Specdb::NmrOneD 144825 Specdb::NmrOneD 144826 Specdb::NmrOneD 144827 Specdb::NmrOneD 144828 Specdb::NmrOneD 144829 Blood Samples collected from 16 multiparous Holstein cows Sun HZ, Wang DM, Wang B, Wang JK, Liu HY, Guan le L, Liu JX: Metabolomics of four biofluids from dairy cows: potential biomarkers for milk production and quality. J Proteome Res. 2015 Feb 6;14(2):1287-98. doi: 10.1021/pr501305g. Epub 2015 Jan 28. 25599412 Liver 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under alfalfa hay based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 Liver 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under corn stover based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 Placenta Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Prostate Tissue Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 FDB022174 588900 DB07060 676157 C02043 C00052322 INDOLE_LACTATE Narayanan, T. K.; Rao, G. Ramananda. Beta-indoleethanol and beta-indolelactic acid production by Candida species: Their antibacterial and autoantibiotic action. Antimicrobial Agents and Chemotherapy (1976), 9(3), 375-80.