517056 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 11 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 7 -1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 11 11 12 12 13 13 7 9 21 10 22 11 23 12 24 13 25 14 14 10 11 15 12 16 13 17 14 18 19 20 7 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 9 2 10 11 15 3 1 10 3 9 12 16 3 1 11 4 9 13 17 3 1 12 5 10 14 18 3 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 2 6.3301 5.4641 7.1962 4.5981 8.9282 2.866 3.732 6.3301 5.4641 7.1962 4.5981 8.0622 3.732 7.0662 6.2002 6.46 5.3342 8.4607 7.6636 6.8671 4.9272 7.7331 4.0611 9.4651 -0.25 1.25 -1.25 -1.25 1.25 -0.25 0.25 -1.25 0.25 -0.25 -0.25 0.25 0.25 -0.25 0.675 -0.675 -0.675 0.675 0.7249 0.7249 1.56 -1.56 -1.56 1.56 0.06 3 3 3 3 9 10 11 12 15 16 17 18 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 176 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 5 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371C0603820000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002000800000200080000900802000000000000000001400000011016000000004000052000010001CA6C044000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;2,3,4,5,6-pentahydroxyhexanoate IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;2,3,4,5,6-pentahydroxyhexanoate IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;2,3,4,5,6-pentahydroxyhexanoate IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;2,3,4,5,6-pentakis(oxidanyl)hexanoate IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;2,3,4,5,6-pentahydroxyhexanoate InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C6H12O7.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-5,7-11H,1H2,(H,12,13);/q;+1/p-1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 UPMFZISCCZSDND-UHFFFAOYSA-M Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 218.040247 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C6H11NaO7 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 218.137109 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Na+] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Na+] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 141 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 218.040247 14 4 0 4 0 0 0 0 2 1