92237 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 32 33 34 35 36 20 8 8 8 8 8 8 8 8 8 8 6 6 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 7 -1 10 -1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 11 12 12 12 13 13 14 14 15 15 16 16 18 18 18 19 19 19 12 27 13 28 14 29 15 30 16 31 17 17 18 36 20 20 13 14 21 15 22 16 23 17 24 25 26 19 20 32 33 34 35 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 2 13 14 21 1 1 13 3 12 15 22 1 1 14 4 12 16 23 1 1 15 5 17 13 24 2 1 18 9 19 20 32 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 26 27 28 29 30 31 32 33 34 35 36 9.4651 5.135 6.001 4.269 6.8671 2.5369 8.5991 7.7331 12.9292 10.3312 11.1972 5.135 6.001 4.269 6.8671 3.403 7.7331 12.0632 12.0632 11.1972 5.672 6.538 4.8059 6.3301 3.8015 3.0044 4.5981 5.4641 3.732 7.404 2 12.6002 12.6832 12.0632 11.4432 13.4662 -0.25 1.25 -1.25 -1.25 1.25 -0.25 0.25 -1.25 -0.25 0.25 -1.25 0.25 -0.25 -0.25 0.25 0.25 -0.25 0.25 1.25 -0.25 0.56 -0.56 -0.56 0.56 0.7249 0.7249 1.56 -1.56 -1.56 1.56 0.06 0.56 1.25 1.87 1.25 0.06 5 5 6 5 3 12 13 14 15 18 2 3 4 5 9 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 218 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703C00000008000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000200080000900802000000000000000001400000011016000000004000052000010001CA6C044000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;2-hydroxypropanoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;2-hydroxypropanoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;2-hydroxypropanoate;(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-2,3,4,5,6-pentahydroxyhexanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;2-hydroxypropanoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;2-oxidanylpropanoate;(2R,3S,4R,5R)-2,3,4,5,6-pentakis(oxidanyl)hexanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;lactate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H12O7.C3H6O3.Ca/c7-1-2(8)3(9)4(10)5(11)6(12)13;1-2(4)3(5)6;/h2-5,7-11H,1H2,(H,12,13);2,4H,1H3,(H,5,6);/q;;+2/p-2/t2-,3-,4+,5-;;/m1../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PWKNEBQRTUXXLT-ZBHRUSISSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 324.0369376 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H16CaO10 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 324.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C(=O)[O-])O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Ca+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C(=O)[O-])O.C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Ca+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 202 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 324.0369376 20 5 4 1 0 0 0 0 3 -1