PC-Compounds ::= { { id { id cid 54685915 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 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, 21, 21, 22, 22, 22, 23, 23, 23, 26, 26 }, aid2 { 22, 25, 20, 24, 61, 26, 62, 25, 7, 8, 27, 28, 9, 29, 30, 10, 31, 32, 11, 33, 34, 12, 35, 36, 13, 37, 38, 14, 39, 40, 15, 41, 42, 16, 43, 44, 17, 45, 46, 18, 47, 48, 19, 49, 50, 20, 51, 52, 23, 53, 54, 21, 24, 25, 24, 26, 55, 56, 57, 58, 59, 60 }, order { single, single, 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, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 22, above 1, top 24, bottom 26, below 55, 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 }, conformers { { x { { 47208, 10, -4 }, { 33548, 10, -4 }, { 24608, 10, -4 }, { 35398, 10, -4 }, { 59809, 10, -4 }, { 76849, 10, -4 }, { 76849, 10, -4 }, { 68189, 10, -4 }, { 8551, 10, -3 }, { 68189, 10, -4 }, { 8551, 10, -3 }, { 59529, 10, -4 }, { 9417, 10, -3 }, { 59529, 10, -4 }, { 9417, 10, -3 }, { 50868, 10, -4 }, { 10283, 10, -3 }, { 50868, 10, -4 }, { 10283, 10, -3 }, { 42208, 10, -4 }, { 42208, 10, -4 }, { 37208, 10, -4 }, { 11149, 10, -3 }, { 34118, 10, -4 }, { 50298, 10, -4 }, { 3133, 10, -3 }, { 7897, 10, -3 }, { 82955, 10, -4 }, { 74729, 10, -4 }, { 70743, 10, -4 }, { 66068, 10, -4 }, { 62083, 10, -4 }, { 8763, 10, -3 }, { 91615, 10, -4 }, { 7031, 10, -3 }, { 74295, 10, -4 }, { 83389, 10, -4 }, { 79404, 10, -4 }, { 57408, 10, -4 }, { 53423, 10, -4 }, { 9629, 10, -3 }, { 100276, 10, -4 }, { 61649, 10, -4 }, { 65635, 10, -4 }, { 92049, 10, -4 }, { 88064, 10, -4 }, { 48748, 10, -4 }, { 44763, 10, -4 }, { 104951, 10, -4 }, { 108936, 10, -4 }, { 52989, 10, -4 }, { 56974, 10, -4 }, { 100709, 10, -4 }, { 96724, 10, -4 }, { 40023, 10, -4 }, { 11459, 10, -3 }, { 11686, 10, -3 }, { 10839, 10, -3 }, { 27024, 10, -4 }, { 2619, 10, -3 }, { 2, 10, 0 }, { 31754, 10, -4 } }, y { { -56573, 10, -4 }, { -26185, 10, -4 }, { -43973, 10, -4 }, { -73799, 10, -4 }, { -43973, 10, -4 }, { 18815, 10, -4 }, { 28815, 10, -4 }, { 13815, 10, -4 }, { 33815, 10, -4 }, { 3815, 10, -4 }, { 43815, 10, -4 }, { -1185, 10, -4 }, { 48815, 10, -4 }, { -11185, 10, -4 }, { 58815, 10, -4 }, { -16185, 10, -4 }, { 63815, 10, -4 }, { -26185, 10, -4 }, { 73815, 10, -4 }, { -31185, 10, -4 }, { -41185, 10, -4 }, { -56573, 10, -4 }, { 78815, 10, -4 }, { -47063, 10, -4 }, { -47063, 10, -4 }, { -64664, 10, -4 }, { 12989, 10, -4 }, { 19892, 10, -4 }, { 34641, 10, -4 }, { 27738, 10, -4 }, { 19641, 10, -4 }, { 12738, 10, -4 }, { 27989, 10, -4 }, { 34892, 10, -4 }, { -2011, 10, -4 }, { 4892, 10, -4 }, { 49641, 10, -4 }, { 42738, 10, -4 }, { 4641, 10, -4 }, { -2262, 10, -4 }, { 42989, 10, -4 }, { 49892, 10, -4 }, { -17011, 10, -4 }, { -10108, 10, -4 }, { 64641, 10, -4 }, { 57738, 10, -4 }, { -10359, 10, -4 }, { -17262, 10, -4 }, { 57989, 10, -4 }, { 64892, 10, -4 }, { -32011, 10, -4 }, { -25108, 10, -4 }, { 79641, 10, -4 }, { 72738, 10, -4 }, { -62098, 10, -4 }, { 73446, 10, -4 }, { 81915, 10, -4 }, { 84184, 10, -4 }, { -60204, 10, -4 }, { -68131, 10, -4 }, { -48121, 10, -4 }, { -78815, 10, -4 } }, style { annotation { wavy }, aid1 { 22 }, aid2 { 26 } } } } } }, 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 { 455, 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 5 }, { 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 2 }, { 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 16 }, { 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 '00000371F07838000000000000000000000000000001000000000000 00000000000000000000001A00000800000C14A08002020800000600880280D008000000002020 0000080100004801141608200002500005E0000B210388C8A08000000000000000000000000000 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 "4-hexadecanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one" }, { 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 "3-hydroxy-2-(hydroxymethyl)-4-(1-oxohexadecyl)-2H-furan-5- one" }, { 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 "4-hexadecanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan -5-one" }, { 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 "4-hexadecanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one" }, { 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 "4-hexadecanoyl-2-(hydroxymethyl)-3-oxidanyl-2H-furan-5-one" }, { 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 "4-hexadecanoyl-3-hydroxy-2-methylol-2H-furan-5-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17( 23)19-20(24)18(16-22)26-21(19)25/h18,22,24H,2-16H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KZTSLHQKWLYYAC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 67, 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 "368.25627424" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H36O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "368.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCCCCCCC(=O)C1=C(C(OC1=O)CO)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCCCCCCC(=O)C1=C(C(OC1=O)CO)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 { 838, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "368.25627424" } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 28 } } }