PC-Compound ::= { id { id cid 5283137 }, 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 }, 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, 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, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 9, 12, 8, 37, 12, 40, 16, 54, 26, 60, 26, 8, 9, 11, 27, 10, 28, 13, 29, 12, 30, 31, 14, 32, 33, 34, 15, 35, 18, 36, 16, 38, 17, 39, 19, 41, 42, 20, 43, 21, 44, 45, 22, 46, 47, 23, 48, 49, 24, 50, 51, 25, 52, 53, 26, 55, 56, 57, 58, 59 }, 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, double, 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 } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 11, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 2, top 10, bottom 7, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 7, bottom 13, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 3, bottom 10, below 34, parity any, type tetrahedral }, tetrahedral { center 16, above 4, top 17, bottom 15, below 39, parity counterclockwise, type tetrahedral }, planar { left 13, ltop 9, lbottom 35, right 15, rtop 38, rbottom 16, parity opposite, type planar }, planar { left 14, ltop 11, lbottom 36, right 18, rtop 20, rbottom 43, 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 }, conformers { { x { { 89282, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 115263, 10, -4 }, { 2866, 10, -3 }, { 66592, 10, -4 }, { 66592, 10, -4 }, { 85991, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 89282, 10, -4 }, { 75252, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 94651, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 100063, 10, -4 }, { 104048, 10, -4 }, { 40611, 10, -4 }, { 95822, 10, -4 }, { 91836, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 108723, 10, -4 }, { 112708, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 104482, 10, -4 }, { 100497, 10, -4 }, { 80622, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 118363, 10, -4 }, { 120632, 10, -4 }, { 112163, 10, -4 }, { 23291, 10, -4 } }, y { { -219, 10, -2 }, { -369, 10, -2 }, { -369, 10, -2 }, { 131, 10, -2 }, { 231, 10, -2 }, { 81, 10, -2 }, { -219, 10, -2 }, { -319, 10, -2 }, { -169, 10, -2 }, { -369, 10, -2 }, { -169, 10, -2 }, { -319, 10, -2 }, { -69, 10, -2 }, { -219, 10, -2 }, { -19, 10, -2 }, { 81, 10, -2 }, { 131, 10, -2 }, { -169, 10, -2 }, { 231, 10, -2 }, { -69, 10, -2 }, { 281, 10, -2 }, { -19, 10, -2 }, { 381, 10, -2 }, { 81, 10, -2 }, { 431, 10, -2 }, { 131, 10, -2 }, { -25, 10, -1 }, { -288, 10, -2 }, { -138, 10, -2 }, { -4165, 10, -3 }, { -4165, 10, -3 }, { -1215, 10, -3 }, { -1215, 10, -3 }, { -404, 10, -2 }, { -38, 10, -2 }, { -281, 10, -2 }, { -431, 10, -2 }, { -5, 10, -1 }, { 143, 10, -2 }, { -431, 10, -2 }, { 7274, 10, -4 }, { 14177, 10, -4 }, { -2, 10, 0 }, { 28926, 10, -4 }, { 22023, 10, -4 }, { -7977, 10, -4 }, { -1074, 10, -4 }, { 22274, 10, -4 }, { 29177, 10, -4 }, { -823, 10, -4 }, { -7726, 10, -4 }, { 43926, 10, -4 }, { 37023, 10, -4 }, { 193, 10, -2 }, { 7023, 10, -4 }, { 13926, 10, -4 }, { 37731, 10, -4 }, { 462, 10, -2 }, { 48469, 10, -4 }, { 262, 10, -2 } }, style { annotation { wedge-down, wedge-down, wedge-up, wavy, wedge-up }, aid1 { 7, 8, 9, 12, 16 }, aid2 { 11, 2, 13, 34, 4 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 448, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 4 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 12 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371F0783800000000000000000000000000000000000000240000 000000000000000000001A00000800000D14B08003020800000600880020D20800000000200000 0808010000081014120021000250000580000C300388E0040E0000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-eny l]tetrahydropyran-3-yl]hept-5-enoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-eny l]-3-oxanyl]-5-heptenoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-eny l]oxan-3-yl]hept-5-enoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(Z)-7-[(2R,3S,4S)-4,6-bis(oxidanyl)-2-[(E,3S)-3-oxidanyloct- 1-enyl]oxan-3-yl]hept-5-enoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-eny l]tetrahydropyran-3-yl]hept-5-enoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(2 5)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H 3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "XNRNNGPBEPRNAR-JQBLCGNGSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 24, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 370235539, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C20H34O6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 37048036, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCCCCC(C=CC1C(C(CC(O1)O)O)CC=CCCCC(=O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC(O1)O)O)C/C=C\CCCC(=O) O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 107, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 370235539, 10, -6 } } }, count { heavy-atom 26, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }