23662352 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 3 -1 1 2 2 3 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 3 9 19 12 12 13 20 14 21 13 14 10 11 12 13 15 16 14 17 18 7 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6.8671 4.769 6.001 5.135 2.5369 2.269 4.269 2.269 4.269 3.403 3.769 5.135 3.403 2.769 3.1909 2.7924 4.3516 3.6613 4.459 2 2.579 0.3655 -1.0005 -0.1345 1.3655 -2.1345 1.5976 -2.1345 -0.1345 -0.1345 -0.6345 0.7315 0.3655 -1.6345 0.7315 -0.0519 -0.7422 0.9436 1.3421 -1.5374 -1.8245 2.1345 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 233 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180603820000000000000000000000000000000000000000000000000000000000000001A00000800000C44808000000800000200080000900802000000000000000001400000010016000000004000052000010000CB26000A00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-(carboxymethyl)-2,4-dihydroxy-4-oxo-butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-(2-hydroxy-2-oxoethyl)-2,4-bis(oxidanyl)-4-oxidanylidene-butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-(carboxymethyl)-2,4-dihydroxy-4-keto-butyrate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H8O7.Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+1/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HWPKGOGLCKPRLZ-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 214.00894684 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H7NaO7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 214.10 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O.[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O.[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 135 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 214.00894684 14 0 0 0 0 0 0 0 2 -1