PC-Compounds ::= { { id { id cid 5497152 }, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, element { p, o, o, o, o, o, o, o, c, c, c, c, c, c, c, c, 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, 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, 7, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 25, 27, 27, 27, 28, 28, 29, 29 }, aid2 { 5, 6, 7, 8, 26, 27, 26, 28, 68, 29, 69, 70, 10, 13, 30, 31, 15, 32, 33, 12, 14, 34, 35, 16, 36, 37, 18, 38, 39, 17, 40, 41, 19, 42, 43, 20, 44, 45, 21, 46, 47, 22, 48, 49, 23, 50, 51, 24, 52, 53, 25, 54, 55, 26, 56, 57, 24, 58, 59, 60, 61, 62, 28, 63, 64, 29, 65, 66, 67 }, order { single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 28, above 4, top 27, bottom 29, below 65, parity any, type tetrahedral }, planar { left 23, ltop 19, lbottom 58, right 24, rtop 20, rbottom 59, parity same, type planar } }, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { 3403, 10, -3 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 2903, 10, -3 }, { 3903, 10, -3 }, { 120632, 10, -4 }, { 129292, 10, -4 }, { 181254, 10, -4 }, { 172594, 10, -4 }, { 111972, 10, -4 }, { 181254, 10, -4 }, { 137953, 10, -4 }, { 172594, 10, -4 }, { 189914, 10, -4 }, { 103312, 10, -4 }, { 146613, 10, -4 }, { 163933, 10, -4 }, { 189914, 10, -4 }, { 94651, 10, -4 }, { 155273, 10, -4 }, { 163933, 10, -4 }, { 198574, 10, -4 }, { 85991, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 116647, 10, -4 }, { 124617, 10, -4 }, { 133278, 10, -4 }, { 125307, 10, -4 }, { 183374, 10, -4 }, { 18736, 10, -3 }, { 170473, 10, -4 }, { 166488, 10, -4 }, { 115957, 10, -4 }, { 107987, 10, -4 }, { 179133, 10, -4 }, { 175148, 10, -4 }, { 133967, 10, -4 }, { 141938, 10, -4 }, { 174714, 10, -4 }, { 178699, 10, -4 }, { 192035, 10, -4 }, { 19602, 10, -3 }, { 99326, 10, -4 }, { 107297, 10, -4 }, { 150598, 10, -4 }, { 142628, 10, -4 }, { 161813, 10, -4 }, { 157828, 10, -4 }, { 187794, 10, -4 }, { 183808, 10, -4 }, { 98637, 10, -4 }, { 90666, 10, -4 }, { 155273, 10, -4 }, { 169303, 10, -4 }, { 201674, 10, -4 }, { 203944, 10, -4 }, { 195474, 10, -4 }, { 64685, 10, -4 }, { 72656, 10, -4 }, { 6538, 10, -3 }, { 47365, 10, -4 }, { 55335, 10, -4 }, { 6538, 10, -3 }, { 2, 10, 0 }, { 3213, 10, -3 } }, y { { -275, 10, -2 }, { -225, 10, -2 }, { -375, 10, -2 }, { -125, 10, -2 }, { -225, 10, -2 }, { -325, 10, -2 }, { -1884, 10, -3 }, { -3616, 10, -3 }, { -275, 10, -2 }, { -225, 10, -2 }, { 75, 10, -2 }, { 25, 10, -2 }, { -225, 10, -2 }, { 175, 10, -2 }, { -275, 10, -2 }, { -75, 10, -2 }, { 225, 10, -2 }, { -275, 10, -2 }, { -225, 10, -2 }, { -125, 10, -2 }, { 325, 10, -2 }, { -225, 10, -2 }, { -275, 10, -2 }, { -225, 10, -2 }, { 375, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { -225, 10, -2 }, { -275, 10, -2 }, { -3225, 10, -3 }, { -3225, 10, -3 }, { -1775, 10, -3 }, { -1775, 10, -3 }, { 1674, 10, -4 }, { 8577, 10, -4 }, { 8326, 10, -4 }, { 1423, 10, -4 }, { -1775, 10, -3 }, { -1775, 10, -3 }, { 23326, 10, -4 }, { 16423, 10, -4 }, { -3225, 10, -3 }, { -3225, 10, -3 }, { -13326, 10, -4 }, { -6423, 10, -4 }, { 16674, 10, -4 }, { 23577, 10, -4 }, { -3225, 10, -3 }, { -3225, 10, -3 }, { -1775, 10, -3 }, { -1775, 10, -3 }, { -6674, 10, -4 }, { -13577, 10, -4 }, { 38326, 10, -4 }, { 31423, 10, -4 }, { -1775, 10, -3 }, { -1775, 10, -3 }, { -337, 10, -2 }, { -256, 10, -2 }, { 32131, 10, -4 }, { 406, 10, -2 }, { 42869, 10, -4 }, { -3225, 10, -3 }, { -3225, 10, -3 }, { -194, 10, -2 }, { -3225, 10, -3 }, { -3225, 10, -3 }, { -94, 10, -2 }, { -294, 10, -2 }, { -1347, 10, -3 } }, style { annotation { wavy }, aid1 { 28 }, aid2 { 4 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 462, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 21 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371F07838020000000000000000000000000000000000000000 00000000000000000000001A00000820000814A08002020800000710884020D208800000002000 000808010000080110120001000200000580000B000388C8A08000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2-hydroxy-3-phosphonooxy-propyl) (Z)-octadec-9-enoate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(Z)-9-octadecenoic acid (2-hydroxy-3-phosphonooxypropyl) ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2-hydroxy-3-phosphonooxypropyl) (Z)-octadec-9-enoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2-hydroxy-3-phosphonooxypropyl) (Z)-octadec-9-enoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2-oxidanyl-3-phosphonooxy-propyl) (Z)-octadec-9-enoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(Z)-octadec-9-enoic acid (2-hydroxy-3-phosphonooxy-propyl) ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16 -17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25 ,26)/b10-9-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WRGQSWVCFNIUNZ-KTKRTIGZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 52, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "436.25899064" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H41O7P" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "436.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 113, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "436.25899064" } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }