PC-Compounds ::= { { id { id cid 22037 }, 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, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147 }, element { ca, o, o, o, o, o, 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, c, c, c, c, c, c, 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, 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, h, h, h, h }, charge { { aid 1, value 2 }, { aid 10, value -1 }, { aid 11, value -1 } } }, bonds { aid1 { 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 8, 9, 10, 11, 12, 13, 14, 14, 14, 14, 15, 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, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46, 47, 47, 47, 50, 50, 50, 51, 51, 51, 52, 52, 52, 53, 53, 53, 56, 56, 56, 57, 57, 57, 58, 58, 58, 59, 59, 59 }, aid2 { 48, 50, 49, 51, 48, 49, 54, 56, 55, 57, 54, 55, 60, 61, 60, 61, 16, 18, 62, 63, 17, 19, 64, 65, 20, 66, 67, 21, 68, 69, 22, 70, 71, 23, 72, 73, 24, 74, 75, 25, 76, 77, 26, 78, 79, 27, 80, 81, 28, 82, 83, 29, 84, 85, 30, 86, 87, 31, 88, 89, 32, 90, 91, 33, 92, 93, 34, 94, 95, 35, 96, 97, 36, 98, 99, 37, 100, 101, 38, 102, 103, 39, 104, 105, 40, 106, 107, 41, 108, 109, 42, 110, 111, 43, 112, 113, 44, 114, 115, 45, 116, 117, 46, 118, 119, 47, 120, 121, 48, 122, 123, 49, 124, 125, 126, 127, 128, 129, 130, 131, 52, 54, 132, 53, 55, 133, 134, 135, 136, 137, 138, 139, 58, 60, 140, 59, 61, 141, 142, 143, 144, 145, 146, 147 }, order { single, single, single, single, double, double, single, single, single, single, double, double, single, single, double, 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, 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, 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 50, above 2, top 52, bottom 54, below 132, parity any, type tetrahedral }, tetrahedral { center 51, above 3, top 53, bottom 55, below 133, parity any, type tetrahedral }, tetrahedral { center 56, above 6, top 58, bottom 60, below 140, parity any, type tetrahedral }, tetrahedral { center 57, above 7, top 59, bottom 61, below 141, 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, 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, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147 }, conformers { { x { { 236506, 10, -4 }, { 175885, 10, -4 }, { 297128, 10, -4 }, { 167224, 10, -4 }, { 305788, 10, -4 }, { 201865, 10, -4 }, { 271147, 10, -4 }, { 193205, 10, -4 }, { 279808, 10, -4 }, { 227846, 10, -4 }, { 245167, 10, -4 }, { 219186, 10, -4 }, { 253827, 10, -4 }, { 89282, 10, -4 }, { 383731, 10, -4 }, { 97942, 10, -4 }, { 37507, 10, -3 }, { 80622, 10, -4 }, { 392391, 10, -4 }, { 106603, 10, -4 }, { 36641, 10, -3 }, { 71962, 10, -4 }, { 401051, 10, -4 }, { 115263, 10, -4 }, { 35775, 10, -3 }, { 63301, 10, -4 }, { 409711, 10, -4 }, { 123923, 10, -4 }, { 34909, 10, -3 }, { 54641, 10, -4 }, { 418372, 10, -4 }, { 132583, 10, -4 }, { 340429, 10, -4 }, { 45981, 10, -4 }, { 427032, 10, -4 }, { 141244, 10, -4 }, { 331769, 10, -4 }, { 3732, 10, -3 }, { 435692, 10, -4 }, { 149904, 10, -4 }, { 323109, 10, -4 }, { 2866, 10, -3 }, { 444352, 10, -4 }, { 158564, 10, -4 }, { 314449, 10, -4 }, { 2, 10, 0 }, { 453013, 10, -4 }, { 167224, 10, -4 }, { 305788, 10, -4 }, { 184545, 10, -4 }, { 288468, 10, -4 }, { 184545, 10, -4 }, { 288468, 10, -4 }, { 193205, 10, -4 }, { 279808, 10, -4 }, { 210526, 10, -4 }, { 262487, 10, -4 }, { 210526, 10, -4 }, { 262487, 10, -4 }, { 219186, 10, -4 }, { 253827, 10, -4 }, { 85297, 10, -4 }, { 93267, 10, -4 }, { 379745, 10, -4 }, { 387716, 10, -4 }, { 101928, 10, -4 }, { 93957, 10, -4 }, { 379056, 10, -4 }, { 371085, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 396376, 10, -4 }, { 388406, 10, -4 }, { 102617, 10, -4 }, { 110588, 10, -4 }, { 362425, 10, -4 }, { 370395, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 397066, 10, -4 }, { 405036, 10, -4 }, { 119248, 10, -4 }, { 111278, 10, -4 }, { 361735, 10, -4 }, { 353765, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 413697, 10, -4 }, { 405726, 10, -4 }, { 119938, 10, -4 }, { 127908, 10, -4 }, { 345104, 10, -4 }, { 353075, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 414386, 10, -4 }, { 422357, 10, -4 }, { 136569, 10, -4 }, { 128598, 10, -4 }, { 344415, 10, -4 }, { 336444, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 431017, 10, -4 }, { 423047, 10, -4 }, { 137258, 10, -4 }, { 145229, 10, -4 }, { 327784, 10, -4 }, { 335754, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 431707, 10, -4 }, { 439677, 10, -4 }, { 153889, 10, -4 }, { 145919, 10, -4 }, { 327094, 10, -4 }, { 319124, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 448338, 10, -4 }, { 440367, 10, -4 }, { 154579, 10, -4 }, { 162549, 10, -4 }, { 310463, 10, -4 }, { 318434, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 449913, 10, -4 }, { 458382, 10, -4 }, { 456113, 10, -4 }, { 184545, 10, -4 }, { 293837, 10, -4 }, { 190745, 10, -4 }, { 184545, 10, -4 }, { 178345, 10, -4 }, { 294668, 10, -4 }, { 288468, 10, -4 }, { 282268, 10, -4 }, { 210526, 10, -4 }, { 267856, 10, -4 }, { 204326, 10, -4 }, { 210526, 10, -4 }, { 216726, 10, -4 }, { 256287, 10, -4 }, { 262487, 10, -4 }, { 268687, 10, -4 } }, y { { 25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 2869, 10, -4 }, { -56, 10, -2 }, { -7869, 10, -4 }, { -7869, 10, -4 }, { -56, 10, -2 }, { 2869, 10, -4 }, { -37, 10, -2 }, { 56, 10, -2 }, { 125, 10, -2 }, { 187, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { 187, 10, -2 }, { 125, 10, -2 }, { 37, 10, -2 }, { -56, 10, -2 }, { -125, 10, -2 }, { -187, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { -187, 10, -2 }, { -125, 10, -2 } }, style { annotation { wavy, wavy, wavy, wavy }, aid1 { 50, 51, 56, 57 }, aid2 { 52, 53, 58, 59 } } } } } }, 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 { 457, 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 12 }, { 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 0 }, { 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 42 }, { 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 '00000371F07C3C000000080000000000000000000000000000000000 00000000000000000000001A00000000000814A080020208000004000800009008020000000000 0000000140000001001200000402000004000002000188C8A08000000000000000000000000000 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 "calcium;2-(2-octadecanoyloxypropanoyloxy)propanoate" }, { 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 "calcium;2-[1-oxo-2-(1-oxooctadecoxy)propoxy]propanoate" }, { 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 "calcium;2-(2-octadecanoyloxypropanoyloxy)propanoate" }, { 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 "calcium;2-(2-octadecanoyloxypropanoyloxy)propanoate" }, { 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 "calcium;2-(2-octadecanoyloxypropanoyloxy)propanoate" }, { 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 "calcium;2-(2-stearoyloxypropanoyloxy)propionate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/2C24H44O6.Ca/c2*1-4-5-6-7-8-9-10-11-12-13-14-15-1 6-17-18-19-22(25)29-21(3)24(28)30-20(2)23(26)27;/h2*20-21H,4-19H2,1-3H3,(H,26, 27);/q;;+2/p-2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OEUVSBXAMBLPES-UHFFFAOYSA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "894.5745190" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C48H86CaO12" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "895.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)[O-].CCCCCCCCCCC CCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)[O-].[Ca+2]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)[O-].CCCCCCCCCCC CCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)[O-].[Ca+2]" }, { 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 { 186, 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 "894.5745190" } }, count { heavy-atom 61, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }