PC-Compounds ::= { { id { id cid 71627304 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 8, 10, 10, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 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, 35, 36, 36, 36, 36, 37, 37, 37, 38, 38, 38, 39, 39, 40, 40, 40, 41, 41, 41, 42, 45, 45, 46, 46, 46, 47, 47, 47, 48, 48, 49, 49, 49, 50, 50, 50, 51, 51 }, aid2 { 4, 7, 8, 9, 40, 43, 44, 45, 48, 43, 44, 50, 123, 52, 126, 52, 51, 124, 125, 14, 19, 53, 54, 21, 55, 56, 18, 20, 57, 58, 17, 22, 59, 60, 23, 61, 62, 24, 63, 64, 26, 65, 66, 25, 67, 68, 27, 69, 70, 28, 71, 72, 29, 73, 74, 30, 75, 76, 31, 77, 78, 32, 79, 80, 34, 81, 82, 33, 83, 84, 35, 85, 86, 39, 87, 88, 43, 89, 90, 44, 91, 92, 46, 93, 94, 35, 95, 96, 37, 38, 97, 98, 41, 99, 100, 42, 101, 102, 42, 103, 45, 48, 104, 47, 105, 106, 107, 108, 109, 110, 111, 112, 49, 113, 114, 115, 116, 117, 118, 119, 51, 120, 121, 52, 122 }, order { single, single, single, double, single, single, single, single, single, double, double, single, 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, 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, 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 } }, stereo { tetrahedral { center 40, above 2, top 45, bottom 48, below 104, parity clockwise, type tetrahedral }, tetrahedral { center 51, above 12, top 50, bottom 52, below 122, parity clockwise, type tetrahedral }, planar { left 34, ltop 27, lbottom 95, right 35, rtop 29, rbottom 96, parity same, type planar }, planar { left 39, ltop 30, lbottom 103, right 42, rtop 38, rbottom 107, 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, 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 }, conformers { { x { { 68671, 10, -4 }, { 103312, 10, -4 }, { 103312, 10, -4 }, { 77331, 10, -4 }, { 111972, 10, -4 }, { 94651, 10, -4 }, { 6001, 10, -3 }, { 63671, 10, -4 }, { 73671, 10, -4 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 120632, 10, -4 }, { 129292, 10, -4 }, { 146613, 10, -4 }, { 181254, 10, -4 }, { 172594, 10, -4 }, { 155273, 10, -4 }, { 120632, 10, -4 }, { 137953, 10, -4 }, { 129292, 10, -4 }, { 189914, 10, -4 }, { 163933, 10, -4 }, { 163933, 10, -4 }, { 129292, 10, -4 }, { 111972, 10, -4 }, { 137953, 10, -4 }, { 198574, 10, -4 }, { 155273, 10, -4 }, { 172594, 10, -4 }, { 120632, 10, -4 }, { 111972, 10, -4 }, { 207235, 10, -4 }, { 137953, 10, -4 }, { 146613, 10, -4 }, { 198574, 10, -4 }, { 198574, 10, -4 }, { 189914, 10, -4 }, { 181254, 10, -4 }, { 94651, 10, -4 }, { 207235, 10, -4 }, { 189914, 10, -4 }, { 111972, 10, -4 }, { 103312, 10, -4 }, { 94651, 10, -4 }, { 215895, 10, -4 }, { 207235, 10, -4 }, { 85991, 10, -4 }, { 215895, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 118512, 10, -4 }, { 114526, 10, -4 }, { 131413, 10, -4 }, { 135398, 10, -4 }, { 150598, 10, -4 }, { 142628, 10, -4 }, { 185239, 10, -4 }, { 177269, 10, -4 }, { 168608, 10, -4 }, { 176579, 10, -4 }, { 151288, 10, -4 }, { 159258, 10, -4 }, { 122753, 10, -4 }, { 126738, 10, -4 }, { 133967, 10, -4 }, { 141938, 10, -4 }, { 127172, 10, -4 }, { 123187, 10, -4 }, { 185929, 10, -4 }, { 193899, 10, -4 }, { 167919, 10, -4 }, { 159948, 10, -4 }, { 167919, 10, -4 }, { 159948, 10, -4 }, { 133278, 10, -4 }, { 125307, 10, -4 }, { 109851, 10, -4 }, { 105866, 10, -4 }, { 140073, 10, -4 }, { 144058, 10, -4 }, { 20256, 10, -3 }, { 194589, 10, -4 }, { 151288, 10, -4 }, { 159258, 10, -4 }, { 168608, 10, -4 }, { 176579, 10, -4 }, { 116647, 10, -4 }, { 124617, 10, -4 }, { 114092, 10, -4 }, { 118078, 10, -4 }, { 203249, 10, -4 }, { 21122, 10, -3 }, { 132583, 10, -4 }, { 146613, 10, -4 }, { 20468, 10, -3 }, { 200695, 10, -4 }, { 192469, 10, -4 }, { 196454, 10, -4 }, { 183808, 10, -4 }, { 187794, 10, -4 }, { 181254, 10, -4 }, { 100021, 10, -4 }, { 21334, 10, -3 }, { 209355, 10, -4 }, { 195284, 10, -4 }, { 92531, 10, -4 }, { 88546, 10, -4 }, { 218995, 10, -4 }, { 221264, 10, -4 }, { 212795, 10, -4 }, { 201129, 10, -4 }, { 205114, 10, -4 }, { 82006, 10, -4 }, { 89976, 10, -4 }, { 212795, 10, -4 }, { 221264, 10, -4 }, { 218995, 10, -4 }, { 55335, 10, -4 }, { 47365, 10, -4 }, { 48059, 10, -4 }, { 66771, 10, -4 }, { 3732, 10, -3 }, { 48059, 10, -4 }, { 2, 10, 0 } }, y { { -281, 10, -2 }, { -281, 10, -2 }, { -81, 10, -2 }, { -231, 10, -2 }, { -131, 10, -2 }, { 69, 10, -2 }, { -331, 10, -2 }, { -1944, 10, -3 }, { -3676, 10, -3 }, { -331, 10, -2 }, { -181, 10, -2 }, { -431, 10, -2 }, { 319, 10, -2 }, { 369, 10, -2 }, { -231, 10, -2 }, { 669, 10, -2 }, { 619, 10, -2 }, { -281, 10, -2 }, { 219, 10, -2 }, { -281, 10, -2 }, { 469, 10, -2 }, { 619, 10, -2 }, { 669, 10, -2 }, { -231, 10, -2 }, { -231, 10, -2 }, { 169, 10, -2 }, { 519, 10, -2 }, { 669, 10, -2 }, { 619, 10, -2 }, { -281, 10, -2 }, { -281, 10, -2 }, { 69, 10, -2 }, { 619, 10, -2 }, { 619, 10, -2 }, { 669, 10, -2 }, { -431, 10, -2 }, { -531, 10, -2 }, { -381, 10, -2 }, { -231, 10, -2 }, { -231, 10, -2 }, { -581, 10, -2 }, { -281, 10, -2 }, { -231, 10, -2 }, { 19, 10, -2 }, { -131, 10, -2 }, { 669, 10, -2 }, { -681, 10, -2 }, { -281, 10, -2 }, { -731, 10, -2 }, { -281, 10, -2 }, { -331, 10, -2 }, { -281, 10, -2 }, { 37726, 10, -4 }, { 30823, 10, -4 }, { 31074, 10, -4 }, { 37977, 10, -4 }, { -1835, 10, -3 }, { -1835, 10, -3 }, { 7165, 10, -3 }, { 7165, 10, -3 }, { 5715, 10, -3 }, { 5715, 10, -3 }, { -3285, 10, -3 }, { -3285, 10, -3 }, { 16074, 10, -4 }, { 22977, 10, -4 }, { -3285, 10, -3 }, { -3285, 10, -3 }, { 52726, 10, -4 }, { 45823, 10, -4 }, { 5715, 10, -3 }, { 5715, 10, -3 }, { 7165, 10, -3 }, { 7165, 10, -3 }, { -1835, 10, -3 }, { -1835, 10, -3 }, { -1835, 10, -3 }, { -1835, 10, -3 }, { 22726, 10, -4 }, { 15823, 10, -4 }, { 46074, 10, -4 }, { 52977, 10, -4 }, { 7165, 10, -3 }, { 7165, 10, -3 }, { 5715, 10, -3 }, { 5715, 10, -3 }, { -3285, 10, -3 }, { -3285, 10, -3 }, { -3285, 10, -3 }, { -3285, 10, -3 }, { 1074, 10, -4 }, { 7977, 10, -4 }, { 5715, 10, -3 }, { 5715, 10, -3 }, { 65, 10, -1 }, { 731, 10, -2 }, { -44177, 10, -4 }, { -37274, 10, -4 }, { -52023, 10, -4 }, { -58926, 10, -4 }, { -37023, 10, -4 }, { -43926, 10, -4 }, { -169, 10, -2 }, { -2, 10, 0 }, { -59177, 10, -4 }, { -52274, 10, -4 }, { -25, 10, -1 }, { -7274, 10, -4 }, { -14177, 10, -4 }, { 61531, 10, -4 }, { 7, 10, 0 }, { 72269, 10, -4 }, { -67023, 10, -4 }, { -73926, 10, -4 }, { -3285, 10, -3 }, { -3285, 10, -3 }, { -78469, 10, -4 }, { -762, 10, -2 }, { -67731, 10, -4 }, { -2335, 10, -3 }, { -2335, 10, -3 }, { -362, 10, -2 }, { -1407, 10, -3 }, { -462, 10, -2 }, { -462, 10, -2 }, { -3, 10, 0 } }, style { annotation { wedge-down, wedge-down }, aid1 { 40, 51 }, aid2 { 2, 12 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 989, 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 40 }, { 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 '00000371F07E3C020000000000000000000000000000000000000000 00000000000000000000001E0010082000083CE18006020800400710884020D208800000002000 0008088180000803001600010002400005B0000A000388C8A08000000000000000000000000000 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-[[(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-oc tadec-9-enoyl]oxy-propoxy]-hydroxy-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-[(2S)-2-[(Z)-1-oxohexadec-9-enoxy] -3-[(Z)-1-oxooctadec-9-enoxy]propoxy]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-[[(2S)-2-[(Z)-hexadec- 9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypro panoic 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-[[(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-oc tadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]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-[[(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-o ctadec-9-enoyl]oxy-propoxy]-oxidanyl-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-[[(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-oc tadec-9-enoyl]oxy-propoxy]-hydroxy-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/C40H74NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25 -27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28 -26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,36-37H,3-13,15,19-35,41H2,1-2H3,(H, 44,45)(H,46,47)/b16-14-,18-17-/t36-,37-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JSCZUPSIMWRJHP-GQDDDYKMSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 91, 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 "759.50503455" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C40H74NO10P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "760.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CC CCCCCC=CCCCCCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@@H](C(=O) O)N)OC(=O)CCCCCCC/C=C\CCCCCC" }, { 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 "759.50503455" } }, count { heavy-atom 52, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }