2.0 2012-08-09 09:25:23 -0600 2015-06-03 17:21:45 -0600 ECMDB21543 M2MDB001938 Indolepyruvate Indolepyruvate is a member of the chemical class known as Indolyl Carboxylic Acids and Derivatives. These are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring. Indolepyruvate is invovled in Tryptophan metabolism. (KEGG) (Indol-3-yl)pyruvate (indol-3-yl)pyruvic acid 3-(1H-Indol-3-yl)-2-oxopropanoate 3-(1H-Indol-3-yl)-2-oxopropanoic acid 3-(Indol-3-yl)pyruvate 3-(Indol-3-yl)pyruvic acid Indole-3-pyruvate Indole-3-pyruvic acid Indolepyruvic acid C11H8NO3 202.1861 202.050418127 3-(1H-indol-3-yl)-2-oxopropanoate 3-(indol-3-yl)pyruvate 35656-49-6 [O-]C(=O)C(=O)CC1=CNC2=C1C=CC=C2 InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)/p-1 RSTKLPZEZYGQPY-UHFFFAOYSA-M Membrane logp 1.66 ALOGPS logs -2.55 ALOGPS solubility 6.16e-01 g/l ALOGPS logp 2 ChemAxon pka_strongest_acidic 3.49 ChemAxon pka_strongest_basic -9.8 ChemAxon iupac 3-(1H-indol-3-yl)-2-oxopropanoate ChemAxon average_mass 202.1861 ChemAxon mono_mass 202.050418127 ChemAxon smiles [O-]C(=O)C(=O)CC1=CNC2=C1C=CC=C2 ChemAxon formula C11H8NO3 ChemAxon inchi InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)/p-1 ChemAxon inchikey RSTKLPZEZYGQPY-UHFFFAOYSA-M ChemAxon polar_surface_area 72.99 ChemAxon refractivity 64.64 ChemAxon polarizability 19.31 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge -1 ChemAxon Specdb::NmrOneD 4474 Specdb::NmrOneD 4602 Specdb::NmrOneD 267128 Specdb::NmrOneD 267129 Specdb::NmrOneD 267130 Specdb::NmrOneD 267131 Specdb::NmrOneD 267132 Specdb::NmrOneD 267133 Specdb::NmrOneD 267134 Specdb::NmrOneD 267135 Specdb::NmrOneD 267136 Specdb::NmrOneD 267137 Specdb::NmrOneD 267138 Specdb::NmrOneD 267139 Specdb::NmrOneD 267140 Specdb::NmrOneD 267141 Specdb::NmrOneD 267142 Specdb::NmrOneD 267143 Specdb::NmrOneD 267144 Specdb::NmrOneD 267145 Specdb::NmrOneD 267146 Specdb::NmrOneD 267147 Specdb::MsMs 25967 Specdb::MsMs 25968 Specdb::MsMs 25969 Specdb::MsMs 32525 Specdb::MsMs 32526 Specdb::MsMs 32527 5460337 4573902 C00331 29750 van der Werf, M. J., Overkamp, K. M., Muilwijk, B., Coulier, L., Hankemeier, T. (2007). "Microbial metabolomics: toward a platform with full metabolome coverage." Anal Biochem 370:17-25. 17765195