PC-Compounds ::= { { id { id cid 445141 }, 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, 43, 44, 45, 46, 47, 48, 49 }, element { p, o, o, o, o, o, o, o, o, o, o, n, c, c, c, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 4, 4, 5, 6, 8, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 23, 23, 23, 25, 25, 25 }, aid2 { 3, 5, 6, 7, 13, 17, 14, 15, 22, 19, 45, 17, 22, 24, 49, 24, 20, 43, 44, 14, 15, 26, 27, 28, 29, 30, 17, 18, 31, 32, 21, 33, 34, 20, 35, 36, 24, 37, 38, 39, 40, 23, 25, 41, 42, 46, 47, 48 }, order { single, single, single, double, single, single, single, single, single, single, single, double, double, 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, single, single } }, stereo { tetrahedral { center 13, above 2, top 14, bottom 15, below 26, parity any, type tetrahedral }, tetrahedral { center 20, above 12, top 19, bottom 24, below 37, parity clockwise, 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, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 68671, 10, -4 }, { 103312, 10, -4 }, { 77331, 10, -4 }, { 103312, 10, -4 }, { 6001, 10, -3 }, { 63671, 10, -4 }, { 73671, 10, -4 }, { 111972, 10, -4 }, { 94651, 10, -4 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 94651, 10, -4 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 120632, 10, -4 }, { 111972, 10, -4 }, { 129292, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 137953, 10, -4 }, { 103312, 10, -4 }, { 111972, 10, -4 }, { 3403, 10, -3 }, { 111972, 10, -4 }, { 100021, 10, -4 }, { 82006, 10, -4 }, { 89976, 10, -4 }, { 92531, 10, -4 }, { 88546, 10, -4 }, { 116647, 10, -4 }, { 124617, 10, -4 }, { 133278, 10, -4 }, { 125307, 10, -4 }, { 55335, 10, -4 }, { 47365, 10, -4 }, { 48059, 10, -4 }, { 134853, 10, -4 }, { 143322, 10, -4 }, { 141053, 10, -4 }, { 114092, 10, -4 }, { 118078, 10, -4 }, { 3732, 10, -3 }, { 48059, 10, -4 }, { 66771, 10, -4 }, { 118172, 10, -4 }, { 111972, 10, -4 }, { 105772, 10, -4 }, { 2, 10, 0 } }, y { { -1345, 10, -3 }, { -1345, 10, -3 }, { -845, 10, -3 }, { 655, 10, -3 }, { -1845, 10, -3 }, { -479, 10, -3 }, { -2211, 10, -3 }, { 155, 10, -3 }, { 2155, 10, -3 }, { -1845, 10, -3 }, { -345, 10, -3 }, { -2845, 10, -3 }, { -845, 10, -3 }, { -1345, 10, -3 }, { 155, 10, -3 }, { -1345, 10, -3 }, { -845, 10, -3 }, { -845, 10, -3 }, { -1345, 10, -3 }, { -1845, 10, -3 }, { -1345, 10, -3 }, { 1655, 10, -3 }, { 2155, 10, -3 }, { -1345, 10, -3 }, { 3155, 10, -3 }, { -535, 10, -3 }, { -182, 10, -2 }, { -182, 10, -2 }, { 7376, 10, -4 }, { 473, 10, -4 }, { -182, 10, -2 }, { -182, 10, -2 }, { -3701, 10, -4 }, { -3701, 10, -4 }, { -8701, 10, -4 }, { -8701, 10, -4 }, { -2155, 10, -3 }, { -18819, 10, -4 }, { -1655, 10, -3 }, { -8081, 10, -4 }, { 15724, 10, -4 }, { 22627, 10, -4 }, { -3155, 10, -3 }, { -3155, 10, -3 }, { 58, 10, -3 }, { 3155, 10, -3 }, { 3775, 10, -3 }, { 3155, 10, -3 }, { -1535, 10, -3 } }, style { annotation { wavy, wedge-down }, aid1 { 13, 20 }, aid2 { 15, 12 } } } } } }, 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 { 497, 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 11 }, { 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 3 }, { 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 15 }, { 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 '00000371E0723C020000000000000000000000000000000000000000 00000000000000000000001E0010082000083CE180060208004007100840009008800000000000 000000818000000300140000000240000530000200000000000000000000000000000000000000 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 "(2S)-2-amino-3-[(2-butanoyloxy-3-propanoyloxy-propoxy)-hyd roxy-phosphoryl]oxy-propanoic acid" }, { 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 "(2S)-2-amino-3-[hydroxy-[2-(1-oxobutoxy)-3-(1-oxopropoxy)p ropoxy]phosphoryl]oxypropanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-amino-3-[(2-butanoyloxy-3-propanoyloxypropox y)-hydroxyphosphoryl]oxypropanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-amino-3-[(2-butanoyloxy-3-propanoyloxypropoxy)-hydr oxyphosphoryl]oxypropanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-azanyl-3-[(2-butanoyloxy-3-propanoyloxy-propoxy)-ox idanyl-phosphoryl]oxy-propanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-amino-3-[(2-butyryloxy-3-propionyloxy-propoxy)-hydr oxy-phosphoryl]oxy-propionic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C13H24NO10P/c1-3-5-12(16)24-9(6-21-11(15)4-2)7-22 -25(19,20)23-8-10(14)13(17)18/h9-10H,3-8,14H2,1-2H3,(H,17,18)(H,19,20)/t9?,10- /m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "UNJJBGNPUUVVFQ-AXDSSHIGSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -35, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "385.11378296" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C13H24NO10P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "385.30" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC(=O)OC(COC(=O)CC)COP(=O)(O)OCC(C(=O)O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC(=O)OC(COC(=O)CC)COP(=O)(O)OC[C@@H](C(=O)O)N" }, { 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 { 172, 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 "385.11378296" } }, count { heavy-atom 25, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }