PC-Compounds ::= { { id { id cid 6433271 }, 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 }, element { 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, 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, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 19, 20, 20, 20, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 30, 30, 30 }, aid2 { 7, 11, 8, 39, 9, 40, 10, 41, 12, 21, 21, 8, 10, 31, 9, 32, 11, 33, 12, 34, 35, 36, 37, 38, 14, 15, 42, 43, 16, 44, 45, 17, 46, 47, 18, 48, 49, 21, 50, 51, 24, 52, 53, 20, 22, 54, 55, 23, 56, 57, 25, 58, 59, 26, 60, 61, 27, 62, 63, 28, 64, 65, 29, 66, 67, 29, 70, 30, 68, 69, 71, 72, 73, 74 }, order { 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, 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 } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 10, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 2, top 9, bottom 7, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 3, top 8, bottom 11, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 4, top 7, bottom 12, below 34, parity any, type tetrahedral }, planar { left 27, ltop 24, lbottom 70, right 29, rtop 26, rbottom 71, 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 }, conformers { { x { { 50298, 10, -4 }, { 24608, 10, -4 }, { 3133, 10, -3 }, { 33548, 10, -4 }, { 50868, 10, -4 }, { 68189, 10, -4 }, { 42208, 10, -4 }, { 34118, 10, -4 }, { 37208, 10, -4 }, { 42208, 10, -4 }, { 47208, 10, -4 }, { 50868, 10, -4 }, { 68189, 10, -4 }, { 76849, 10, -4 }, { 68189, 10, -4 }, { 76849, 10, -4 }, { 59529, 10, -4 }, { 8551, 10, -3 }, { 76849, 10, -4 }, { 76849, 10, -4 }, { 59529, 10, -4 }, { 68189, 10, -4 }, { 8551, 10, -3 }, { 8551, 10, -3 }, { 68189, 10, -4 }, { 8551, 10, -3 }, { 9417, 10, -3 }, { 59529, 10, -4 }, { 9417, 10, -3 }, { 59529, 10, -4 }, { 47732, 10, -4 }, { 33148, 10, -4 }, { 40023, 10, -4 }, { 42208, 10, -4 }, { 4656, 10, -3 }, { 53273, 10, -4 }, { 52989, 10, -4 }, { 56974, 10, -4 }, { 2, 10, 0 }, { 33852, 10, -4 }, { 33548, 10, -4 }, { 66068, 10, -4 }, { 62083, 10, -4 }, { 7897, 10, -3 }, { 82955, 10, -4 }, { 7031, 10, -3 }, { 74295, 10, -4 }, { 74729, 10, -4 }, { 70743, 10, -4 }, { 57408, 10, -4 }, { 53423, 10, -4 }, { 8763, 10, -3 }, { 91615, 10, -4 }, { 82955, 10, -4 }, { 7897, 10, -3 }, { 70743, 10, -4 }, { 74729, 10, -4 }, { 62083, 10, -4 }, { 66068, 10, -4 }, { 91615, 10, -4 }, { 8763, 10, -3 }, { 83389, 10, -4 }, { 79404, 10, -4 }, { 74295, 10, -4 }, { 7031, 10, -3 }, { 79404, 10, -4 }, { 83389, 10, -4 }, { 53423, 10, -4 }, { 57408, 10, -4 }, { 99539, 10, -4 }, { 99539, 10, -4 }, { 65729, 10, -4 }, { 59529, 10, -4 }, { 53329, 10, -4 } }, y { { -71307, 10, -4 }, { -68216, 10, -4 }, { -88907, 10, -4 }, { -50429, 10, -4 }, { -40429, 10, -4 }, { -40429, 10, -4 }, { -65429, 10, -4 }, { -71307, 10, -4 }, { -80817, 10, -4 }, { -55429, 10, -4 }, { -80817, 10, -4 }, { -50429, 10, -4 }, { -10429, 10, -4 }, { -5429, 10, -4 }, { -20429, 10, -4 }, { 4571, 10, -4 }, { -25429, 10, -4 }, { 9571, 10, -4 }, { 64571, 10, -4 }, { 54571, 10, -4 }, { -35429, 10, -4 }, { 69571, 10, -4 }, { 49571, 10, -4 }, { 19571, 10, -4 }, { 79571, 10, -4 }, { 39571, 10, -4 }, { 24571, 10, -4 }, { 84571, 10, -4 }, { 34571, 10, -4 }, { 94571, 10, -4 }, { -62614, 10, -4 }, { -65183, 10, -4 }, { -86341, 10, -4 }, { -49229, 10, -4 }, { -86983, 10, -4 }, { -82106, 10, -4 }, { -56255, 10, -4 }, { -49352, 10, -4 }, { -72365, 10, -4 }, { -94571, 10, -4 }, { -44229, 10, -4 }, { -4603, 10, -4 }, { -11505, 10, -4 }, { -11255, 10, -4 }, { -4352, 10, -4 }, { -26255, 10, -4 }, { -19352, 10, -4 }, { 10397, 10, -4 }, { 3495, 10, -4 }, { -19603, 10, -4 }, { -26505, 10, -4 }, { 3745, 10, -4 }, { 10648, 10, -4 }, { 63495, 10, -4 }, { 70397, 10, -4 }, { 55648, 10, -4 }, { 48745, 10, -4 }, { 70648, 10, -4 }, { 63745, 10, -4 }, { 48495, 10, -4 }, { 55397, 10, -4 }, { 25397, 10, -4 }, { 18495, 10, -4 }, { 78495, 10, -4 }, { 85397, 10, -4 }, { 40648, 10, -4 }, { 33745, 10, -4 }, { 85648, 10, -4 }, { 78745, 10, -4 }, { 21471, 10, -4 }, { 37671, 10, -4 }, { 94571, 10, -4 }, { 100771, 10, -4 }, { 94571, 10, -4 } }, style { annotation { wedge-up, wedge-down, wedge-up, wavy }, aid1 { 7, 8, 9, 10 }, aid2 { 10, 2, 3, 4 } } } } } }, 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 { 453, 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 6 }, { 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 19 }, { 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 '00000371F07838000000000000000000000000000001200000000000 00000000000000000000001A00000800000814A08002020800000600880020D208000000002000 000808010000080110120001000240000580000B0003C8E8AC8000000000000000000000000000 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 "[2-[(2R,3S,4R)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydrox y-ethyl] (Z)-octadec-9-enoate" }, { 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 "(Z)-9-octadecenoic acid [2-[(2R,3S,4R)-3,4-dihydroxy-2-oxolanyl]-2-hydroxyethyl] ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[2-[(2R,3S,4R)-3,4-dihydroxyoxolan-2- yl]-2-hydroxyethyl] (Z)-octadec-9-enoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[2-[(2R,3S,4R)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[2-[(2R,3S,4R)-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanyl-et hyl] (Z)-octadec-9-enoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-octadec-9-enoic acid [2-[(2R,3S,4R)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxy-ethyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16- 17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2 ,1H3/b10-9-/t20-,21?,23+,24-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "NWGKJDSIEKMTRX-NZAQQJATSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 6, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "428.31378912" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C24H44O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "428.6" }, { 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(C1C(C(CO1)O)O)O" }, { 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)OCC([C@@H]1[C@H]([C@@H](CO1)O)O)O" }, { 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 { 962, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "428.31378912" } }, count { heavy-atom 30, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }