PC-Compounds ::= { { id { id cid 60060304 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 5, 6, 8, 37, 24, 56, 24, 6, 7, 25, 8, 26, 9, 27, 28, 11, 29, 10, 30, 31, 12, 32, 33, 13, 34, 14, 35, 36, 15, 38, 39, 40, 41, 16, 42, 43, 17, 44, 18, 45, 21, 46, 47, 20, 22, 48, 49, 23, 50, 51, 22, 52, 53, 24, 54, 55 }, order { single, single, single, single, single, single, double, 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, double, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 8, bottom 5, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 2, top 6, bottom 11, below 29, parity any, type tetrahedral }, planar { left 11, ltop 8, lbottom 34, right 13, rtop 15, rbottom 38, parity same, type planar }, planar { left 16, ltop 15, lbottom 44, right 17, rtop 18, rbottom 45, parity same, type planar }, planar { left 21, ltop 18, lbottom 52, right 22, rtop 19, rbottom 53, 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 }, conformers { { x { { 6501, 10, -3 }, { 5135, 10, -3 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 7001, 10, -3 }, { 6001, 10, -3 }, { 78671, 10, -4 }, { 5135, 10, -3 }, { 87331, 10, -4 }, { 95991, 10, -4 }, { 4269, 10, -3 }, { 104651, 10, -4 }, { 3403, 10, -3 }, { 113312, 10, -4 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 74394, 10, -4 }, { 55626, 10, -4 }, { 82656, 10, -4 }, { 74685, 10, -4 }, { 5672, 10, -3 }, { 83346, 10, -4 }, { 91316, 10, -4 }, { 99976, 10, -4 }, { 92006, 10, -4 }, { 4269, 10, -3 }, { 100666, 10, -4 }, { 108637, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 116412, 10, -4 }, { 118681, 10, -4 }, { 110212, 10, -4 }, { 40135, 10, -4 }, { 3615, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 3615, 10, -3 }, { 40135, 10, -4 }, { 47365, 10, -4 }, { 55335, 10, -4 }, { 63996, 10, -4 }, { 56025, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 64685, 10, -4 }, { 72656, 10, -4 }, { 9136, 10, -3 } }, y { { -3433, 10, -3 }, { -1067, 10, -3 }, { 1933, 10, -3 }, { 3433, 10, -3 }, { -2567, 10, -3 }, { -2567, 10, -3 }, { -2067, 10, -3 }, { -2067, 10, -3 }, { -2567, 10, -3 }, { -2067, 10, -3 }, { -2567, 10, -3 }, { -2567, 10, -3 }, { -2067, 10, -3 }, { -2067, 10, -3 }, { -1067, 10, -3 }, { -567, 10, -3 }, { 433, 10, -3 }, { 933, 10, -3 }, { 1933, 10, -3 }, { 2433, 10, -3 }, { 1933, 10, -3 }, { 2433, 10, -3 }, { 1933, 10, -3 }, { 2433, 10, -3 }, { -30054, 10, -4 }, { -30054, 10, -4 }, { -1592, 10, -3 }, { -1592, 10, -3 }, { -1757, 10, -3 }, { -30419, 10, -4 }, { -30419, 10, -4 }, { -1592, 10, -3 }, { -1592, 10, -3 }, { -3187, 10, -3 }, { -30419, 10, -4 }, { -30419, 10, -4 }, { -757, 10, -3 }, { -2377, 10, -3 }, { -26039, 10, -4 }, { -1757, 10, -3 }, { -153, 10, -2 }, { -11746, 10, -4 }, { -4844, 10, -4 }, { -877, 10, -3 }, { 743, 10, -3 }, { 3504, 10, -4 }, { 10407, 10, -4 }, { 14581, 10, -4 }, { 14581, 10, -4 }, { 2908, 10, -3 }, { 2908, 10, -3 }, { 2243, 10, -3 }, { 3053, 10, -3 }, { 14581, 10, -4 }, { 14581, 10, -4 }, { 2243, 10, -3 } }, style { annotation { wedge-up, wedge-up, wavy }, aid1 { 5, 6, 8 }, aid2 { 7, 8, 2 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 425, 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 4 }, { 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 2 }, { 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 14 }, { 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 '00000371F07838000000000000000000000012000000000000000000 00000000000000000000001A00000800000814A08002020800000600880020D208000000002000 0008080100000801141200010002500005C0000B100388C0A00000000000000000000000000000 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 "(5Z,8Z,11Z)-13-hydroxy-13-[(2S,3R)-3-pentyloxiran-2-yl]tri deca-5,8,11-trienoic 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 "(5Z,8Z,11Z)-13-hydroxy-13-[(2S,3R)-3-pentyl-2-oxiranyl]tri deca-5,8,11-trienoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5Z,8Z,11Z)-13-hydroxy-13-[(2S ,3R)-3-pentyloxiran-2-yl]trideca-5,8,11-trienoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5Z,8Z,11Z)-13-hydroxy-13-[(2S,3R)-3-pentyloxiran-2-yl]tri deca-5,8,11-trienoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5Z,8Z,11Z)-13-oxidanyl-13-[(2S,3R)-3-pentyloxiran-2-yl]tr ideca-5,8,11-trienoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5Z,8Z,11Z)-13-[(2S,3R)-3-amyloxiran-2-yl]-13-hydroxy-trid eca-5,8,11-trienoic 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/C20H32O4/c1-2-3-11-15-18-20(24-18)17(21)14-12-9-7 -5-4-6-8-10-13-16-19(22)23/h5-8,12,14,17-18,20-21H,2-4,9-11,13,15-16H2,1H3,(H, 22,23)/b7-5-,8-6-,14-12-/t17?,18-,20+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "FMRVHRPEVIVXKX-NOYIWGMCSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 42, 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 "336.23005950" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H32O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "336.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCC1C(O1)C(C=CCC=CCC=CCCCC(=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 "CCCCC[C@@H]1[C@@H](O1)C(/C=C\C/C=C\C/C=C\CCCC(=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 { 701, 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 "336.23005950" } }, count { heavy-atom 24, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }