160647 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 15 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 8 10 10 11 12 12 12 13 13 14 14 15 15 15 16 16 17 5 7 8 9 12 26 13 28 14 27 16 17 29 30 18 31 18 13 14 19 15 20 16 21 17 22 23 24 25 18 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 12 2 13 14 19 1 1 13 3 12 15 20 1 1 14 4 12 16 21 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 22 23 24 25 26 27 28 29 30 31 3.403 6.8671 7.7331 6.001 4.269 9.4651 2.5369 2.903 3.903 11.1972 10.3312 6.8671 7.7331 6.001 8.5991 5.135 9.4651 10.3312 6.3301 8.27 6.538 8.2006 8.9976 4.7365 5.5335 6.3301 5.4641 8.27 2 3.213 11.7341 -0.25 -1.25 1.25 1.25 0.25 1.25 -0.75 0.616 -1.116 0.25 -1.25 -0.25 0.25 0.25 -0.25 -0.25 0.25 -0.25 -0.56 0.56 0.56 -0.7249 -0.7249 -0.7249 -0.7249 -1.56 1.56 1.56 -0.44 1.153 -0.06 6 6 5 12 13 14 2 3 4 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 348 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0603C02000000000000000000000000000000000000000000000000000000000000001A00000820000814A08002000800000310084080900882000000000000000001400000011016000000004000052000010001CAEC24C000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,5S,6R)-4,5,6-trihydroxy-2-oxo-7-phosphonooxy-heptanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,5S,6R)-4,5,6-trihydroxy-2-oxo-7-phosphonooxyheptanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4<I>R</I>,5<I>S</I>,6<I>R</I>)-4,5,6-trihydroxy-2-oxo-7-phosphonooxyheptanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,5S,6R)-4,5,6-trihydroxy-2-oxo-7-phosphonooxyheptanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,5S,6R)-4,5,6-tris(oxidanyl)-2-oxidanylidene-7-phosphonooxy-heptanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,5S,6R)-4,5,6-trihydroxy-2-keto-7-phosphonooxy-enanthic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H13O10P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,8,10-11H,1-2H2,(H,12,13)(H2,14,15,16)/t3-,5-,6+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PJWIPEXIFFQAQZ-PUFIMZNGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 288.02463360 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H13O10P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 288.15 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(C(C(COP(=O)(O)O)O)O)O)C(=O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)C(=O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 182 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 288.02463360 18 3 3 0 0 0 0 0 1 -1