PC-Compounds ::= { { id { id cid 53231601 }, 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 }, 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, 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 }, isotope { { aid 50, value 3 }, { aid 56, value 3 }, { aid 57, value 3 }, { aid 60, value 3 }, { aid 67, value 3 }, { aid 70, value 3 }, { aid 71, value 3 }, { aid 72, value 3 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 23, 24, 24, 24, 26, 26, 26, 27, 27, 28, 28, 28, 28, 29, 29, 30, 31, 32, 32, 32 }, aid2 { 11, 17, 14, 25, 18, 73, 17, 25, 7, 8, 33, 34, 9, 35, 36, 16, 37, 38, 15, 39, 40, 12, 13, 41, 42, 14, 18, 43, 17, 44, 45, 19, 46, 47, 48, 49, 51, 52, 53, 20, 50, 54, 55, 22, 56, 21, 57, 27, 58, 59, 24, 60, 25, 26, 61, 62, 29, 63, 64, 32, 65, 66, 30, 67, 30, 31, 68, 69, 31, 70, 71, 72, 74, 75, 76 }, order { single, single, single, single, single, single, double, 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, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 14, bottom 18, below 43, parity clockwise, type tetrahedral }, planar { left 16, ltop 8, lbottom 50, right 20, rtop 21, rbottom 57, parity same, type planar }, planar { left 19, ltop 13, lbottom 56, right 22, rtop 24, rbottom 60, parity same, type planar }, planar { left 27, ltop 21, lbottom 67, right 30, rtop 28, rbottom 71, parity same, type planar }, planar { left 29, ltop 24, lbottom 70, right 31, rtop 28, rbottom 72, 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 }, conformers { { x { { 80622, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 106603, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 123923, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 132583, 10, -4 }, { 3732, 10, -3 }, { 132583, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 123923, 10, -4 }, { 132583, 10, -4 }, { 141244, 10, -4 }, { 132583, 10, -4 }, { 141244, 10, -4 }, { 2, 10, 0 }, { 85297, 10, -4 }, { 93267, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 100063, 10, -4 }, { 104048, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 102617, 10, -4 }, { 110588, 10, -4 }, { 77331, 10, -4 }, { 101928, 10, -4 }, { 93957, 10, -4 }, { 119248, 10, -4 }, { 111278, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 92573, 10, -4 }, { 66401, 10, -4 }, { 57932, 10, -4 }, { 60201, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 123923, 10, -4 }, { 106603, 10, -4 }, { 111278, 10, -4 }, { 119248, 10, -4 }, { 137953, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 130463, 10, -4 }, { 126477, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 123923, 10, -4 }, { 126477, 10, -4 }, { 130463, 10, -4 }, { 146613, 10, -4 }, { 137953, 10, -4 }, { 146613, 10, -4 }, { 63301, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -125, 10, -2 }, { -175, 10, -2 }, { -325, 10, -2 }, { -275, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { 125, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { 175, 10, -2 }, { 275, 10, -2 }, { -175, 10, -2 }, { -275, 10, -2 }, { -175, 10, -2 }, { 325, 10, -2 }, { 275, 10, -2 }, { -125, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { 325, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { 275, 10, -2 }, { 125, 10, -2 }, { -175, 10, -2 }, { 7751, 10, -4 }, { 7751, 10, -4 }, { 2225, 10, -3 }, { 2225, 10, -3 }, { 11674, 10, -4 }, { 18577, 10, -4 }, { 7751, 10, -4 }, { 7751, 10, -4 }, { -2225, 10, -3 }, { -2225, 10, -3 }, { -206, 10, -2 }, { -7751, 10, -4 }, { -7751, 10, -4 }, { -7751, 10, -4 }, { -7751, 10, -4 }, { -7751, 10, -4 }, { -7751, 10, -4 }, { 306, 10, -2 }, { 22869, 10, -4 }, { 206, 10, -2 }, { 12131, 10, -4 }, { -33326, 10, -4 }, { -26423, 10, -4 }, { -237, 10, -2 }, { 387, 10, -2 }, { 2275, 10, -3 }, { 2275, 10, -3 }, { -156, 10, -2 }, { -2225, 10, -3 }, { -2225, 10, -3 }, { 3326, 10, -4 }, { -3577, 10, -4 }, { -7751, 10, -4 }, { -7751, 10, -4 }, { 387, 10, -2 }, { 18577, 10, -4 }, { 11674, 10, -4 }, { -6, 10, -2 }, { 306, 10, -2 }, { 156, 10, -2 }, { -387, 10, -2 }, { -12131, 10, -4 }, { -206, 10, -2 }, { -22869, 10, -4 } }, style { annotation { wedge-down }, aid1 { 11 }, aid2 { 1 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 575, 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 5 }, { 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 1 }, { 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 22 }, { 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 '00000371F07838000000000000000000000000000000000000000000 00000000000000000000001A00000800000814A08002020800000600880020D208000000002000 000808010000080110120001000240000580000B00038800000000000000000000000000000000 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 "[(1R)-1-(butanoyloxymethyl)-2-hydroxy-ethyl] (5Z,8Z,11Z,14Z)-5,6,8,9,11,12,14,15-octatritioicosa-5,8,11,14-tetraenoate" }, { 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,14Z)-5,6,8,9,11,12,14,15-octatritioeicosa-5,8,1 1,14-tetraenoic acid [(2R)-1-hydroxy-3-(1-oxobutoxy)propan-2-yl] ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(2R)-1-butanoyloxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z)-5,6,8,9,11,12,14,15-octatritioico sa-5,8,11,14-tetraenoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(2R)-1-butanoyloxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z)-5,6,8,9,11,12,14,15-octatritioicosa-5,8,11,14-tetraenoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(2R)-1-butanoyloxy-3-oxidanyl-propan-2-yl] (5Z,8Z,11Z,14Z)-5,6,8,9,11,12,14,15-octatritioicosa-5,8,11,14-tetraenoate" }, { 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,14Z)-5,6,8,9,11,12,14,15-octatritioeicosa-5,8,1 1,14-tetraenoic acid [(1R)-1-(butyryloxymethyl)-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/C27H44O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-1 8-19-20-22-27(30)32-25(23-28)24-31-26(29)21-4-2/h8-9,11-12,14-15,17-18,25,28H, 3-7,10,13,16,19-24H2,1-2H3/b9-8-,12-11-,15-14-,18-17-/t25-/m1/s1/i8T,9T,11T,12 T,14T,15T,17T,18T" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZNJJMSAICQHWIR-AZDMKTDMSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 67, 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 "464.38466850" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C27H44O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "464.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)COC(=O)CCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "[3H]/C(=C(\[3H])/C/C(=C(/[3H])\C/C(=C(/[3H])\C/C(=C(/[3H]) \CCCC(=O)O[C@H](CO)COC(=O)CCC)/[3H])/[3H])/[3H])/CCCCC" }, { 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 { 728, 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 "464.38466850" } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 8, covalent-unit 1, tautomers -1 } } }