PC-Compounds ::= { { id { id cid 14765 }, atoms { aid { 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, 37, 38, 39, 40, 41, 42 }, element { fe, fe, p, p, o, o, o, o, o, o, o, o, o, o, o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value 2 }, { aid 2, value 2 }, { aid 10, value -1 }, { aid 11, value -1 }, { aid 14, value -1 }, { aid 15, value -1 } } }, bonds { aid1 { 3, 3, 3, 3, 4, 4, 4, 4, 5, 6, 6, 7, 7, 8, 9, 9, 13, 13, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24 }, aid2 { 5, 10, 11, 12, 8, 14, 15, 16, 17, 20, 39, 21, 40, 23, 22, 41, 24, 42, 18, 19, 25, 20, 26, 27, 21, 28, 29, 30, 31, 32, 33, 23, 24, 34, 35, 36, 37, 38 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 22, above 9, top 23, bottom 24, below 34, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 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, 37, 38, 39, 40, 41, 42 }, conformers { { x { { 0, 10, 0 }, { 0, 10, 0 }, { 1, 10, 0 }, { 1, 10, 0 }, { 2, 10, 0 }, { 5, 10, 0 }, { 2, 10, 0 }, { 2, 10, 0 }, { 4, 10, 0 }, { 0, 10, 0 }, { 1, 10, 0 }, { 1, 10, 0 }, { 5, 10, 0 }, { 0, 10, 0 }, { 1, 10, 0 }, { 1, 10, 0 }, { 25, 10, -1 }, { 35, 10, -1 }, { 2, 10, 0 }, { 4, 10, 0 }, { 25, 10, -1 }, { 35, 10, -1 }, { 25, 10, -1 }, { 4, 10, 0 }, { 188, 10, -2 }, { 33923, 10, -4 }, { 40826, 10, -4 }, { 1525, 10, -3 }, { 1525, 10, -3 }, { 41077, 10, -4 }, { 34174, 10, -4 }, { 2975, 10, -3 }, { 2975, 10, -3 }, { 412, 10, -2 }, { 26077, 10, -4 }, { 19174, 10, -4 }, { 41077, 10, -4 }, { 34174, 10, -4 }, { 531, 10, -2 }, { 231, 10, -2 }, { 462, 10, -2 }, { 531, 10, -2 } }, y { { 0, 10, 0 }, { 7001, 10, -3 }, { 1, 10, 0 }, { 8001, 10, -3 }, { 1, 10, 0 }, { 2732, 10, -3 }, { 44641, 10, -4 }, { 8001, 10, -3 }, { 8001, 10, -3 }, { 1, 10, 0 }, { 0, 10, 0 }, { 2, 10, 0 }, { 97331, 10, -4 }, { 8001, 10, -3 }, { 7001, 10, -3 }, { 9001, 10, -3 }, { 1866, 10, -3 }, { 1866, 10, -3 }, { 2732, 10, -3 }, { 2732, 10, -3 }, { 35981, 10, -4 }, { 88671, 10, -4 }, { 88671, 10, -4 }, { 97331, 10, -4 }, { 1866, 10, -3 }, { 12554, 10, -4 }, { 1654, 10, -3 }, { 31306, 10, -4 }, { 23335, 10, -4 }, { 33426, 10, -4 }, { 29441, 10, -4 }, { 31996, 10, -4 }, { 39966, 10, -4 }, { 88671, 10, -4 }, { 94776, 10, -4 }, { 90791, 10, -4 }, { 103437, 10, -4 }, { 99451, 10, -4 }, { 3269, 10, -3 }, { 5001, 10, -3 }, { 8001, 10, -3 }, { 1027, 10, -2 } }, style { annotation { wavy }, aid1 { 22 }, aid2 { 9 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 254, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 12 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E0703C030000002000000000000000000000000000000000 00000000000000000000001A00000820000814A080020000000003100040000000800000000000 000000000000000110020000000040000500000100008020000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "diferrous;2,3-dihydroxypropyl phosphate;[3-hydroxy-1-(2-hydroxyethyl)propyl] phosphate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,5-dihydroxypentan-3-yl phosphate;2,3-dihydroxypropyl phosphate;iron(2+)" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,5-dihydroxypentan-3-yl phosphate;2,3-dihydroxypropyl phosphate;iron(2+)" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,5-dihydroxypentan-3-yl phosphate;2,3-dihydroxypropyl phosphate;iron(2+)" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,5-bis(oxidanyl)pentan-3-yl phosphate;2,3-bis(oxidanyl)propyl phosphate;iron(2+)" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "diferrous;glyceryl phosphate;[3-hydroxy-1-(2-hydroxyethyl)propyl] phosphate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C5H13O6P.C3H9O6P.2Fe/c6-3-1-5(2-4-7)11-12(8,9)10; 4-1-3(5)2-9-10(6,7)8;;/h5-7H,1-4H2,(H2,8,9,10);3-5H,1-2H2,(H2,6,7,8);;/q;;2*+2 /p-4" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "CBEYZWBXIPZYNH-UHFFFAOYSA-J" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "479.897221" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C8H18Fe2O12P2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "479.86" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C(CO)C(CCO)OP(=O)([O-])[O-].C(C(COP(=O)([O-])[O-])O)O.[Fe+ 2].[Fe+2]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C(CO)C(CCO)OP(=O)([O-])[O-].C(C(COP(=O)([O-])[O-])O)O.[Fe+ 2].[Fe+2]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 226, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "479.897221" } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 4, tautomers -1 } } }