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