14RUT_LM8_A_706 2 RCSB PDB12061714423D 3Coordinates from PDB:4RUT:A:706 Model:1 without hydrogens 4 23 22 0 0 0 0 999 V2000 5 -73.1210 -17.7270 -2.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 6 -73.8710 -16.7300 -2.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 7 -74.3720 -15.5030 -2.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 8 -74.4270 -14.1580 -2.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 9 -73.8590 -13.5310 -1.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 10 -74.8190 -12.6030 -0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 11 -74.4300 -11.7010 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 12 -73.0030 -11.4790 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 13 -72.7610 -12.0010 1.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 14 -71.5660 -12.4210 2.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 15 -71.8450 -17.6220 -3.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 16 -70.9660 -16.4530 -2.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 17 -69.8980 -16.2940 -4.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 18 -70.3440 -12.3950 1.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 19 -69.1150 -12.1210 2.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 20 -67.9640 -11.5840 1.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 21 -67.7670 -10.1080 1.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 22 -66.7160 -9.8240 2.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 23 -68.6260 -15.7070 -3.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 24 -67.5050 -16.6880 -3.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 25 -66.7580 -16.6280 -2.3270 O 0 0 0 0 0 0 0 0 0 0 0 0 26 -67.3070 -17.5590 -4.1610 O 0 0 0 0 0 0 0 0 0 0 0 0 27 -72.8030 -10.0050 0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 28 22 20 2 0 0 0 0 29 13 19 1 0 0 0 0 30 13 12 1 0 0 0 0 31 19 20 1 0 0 0 0 32 11 12 1 0 0 0 0 33 11 1 2 0 0 0 0 34 20 21 1 0 0 0 0 35 1 2 1 0 0 0 0 36 3 4 2 0 0 0 0 37 3 2 1 0 0 0 0 38 4 5 1 0 0 0 0 39 5 6 1 0 0 0 0 40 6 7 2 0 0 0 0 41 7 8 1 0 0 0 0 42 8 23 1 0 0 0 0 43 8 9 1 0 0 0 0 44 14 15 1 0 0 0 0 45 14 10 1 0 0 0 0 46 16 17 1 0 0 0 0 47 16 15 1 0 0 0 0 48 17 18 1 0 0 0 0 49 9 10 2 0 0 0 0 50A 1 51C01 52A 2 53C02 54A 3 55C03 56A 4 57C04 58A 5 59C05 60A 6 61C06 62A 7 63C07 64A 8 65C08 66A 9 67C09 68A 10 69C10 70A 11 71C11 72A 12 73C12 74A 13 75C13 76A 14 77C14 78A 15 79C15 80A 16 81C16 82A 17 83C17 84A 18 85C18 86A 19 87C19 88A 20 89C20 90A 21 91O21 92A 22 93O22 94A 23 95C23 96M END 97> <InstanceId> 984RUT_LM8_A_706 99 100> <ChemCompId> 101LM8 102 103> <PdbId> 1044RUT 105 106> <ChainId> 107A 108 109> <ResidueNumber> 110706 111 112> <InsertionCode> 113 114 115> <Model> 1161 117 118> <AltIds> 119 120 121> <MissingHeavyAtoms> 1220 123 124> <ObservedFormula> 125C21 O2 126 127> <Name> 128(5Z,8Z,11Z,13S,14Z)-13-methylicosa-5,8,11,14-tetraenoic acid 129 130> <SystematicName> 131(5Z,8Z,11Z,13S,14Z)-13-methylicosa-5,8,11,14-tetraenoic acid 132 133> <Synonyms> 134(5Z,8Z,11Z,14Z)-13S-methyl-5,8,11,14-eicosatetraenoic acid 135 136> <Type> 137NON-POLYMER 138 139> <Formula> 140C21 H34 O2 141 142> <MolecularWeight> 143318.493 144 145> <ModifiedDate> 1462015-02-06 147 148> <Parent> 149 150 151> <OneLetterCode> 152 153 154> <SubcomponentList> 155 156 157> <AmbiguousFlag> 158N 159 160> <InChI> 161InChI=1S/C21H34O2/c1-3-4-5-11-14-17-20(2)18-15-12-9-7-6-8-10-13-16-19-21(22)23/h7-10,14-15,17-18,20H,3-6,11-13,16,19H2,1-2H3,(H,22,23)/b9-7-,10-8-,17-14-,18-15-/t20-/m0/s1 162 163> <InChIKey> 164PIZRMBAQQYSBSA-URRNNGNDSA-N 165 166> <SMILES> 167CCCCC/C=C\[C@H](C)/C=C\C/C=C\C/C=C\CCCC(=O)O 168 169$$$$ 170