6433515
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
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
4
5
5
6
6
7
7
8
8
9
9
10
10
11
11
12
12
13
13
14
14
15
15
16
17
18
19
19
19
19
20
20
20
20
21
21
21
21
22
22
22
23
23
23
24
24
24
25
25
25
26
26
26
27
27
27
28
28
28
29
29
29
30
30
30
31
31
31
31
32
32
32
32
33
33
33
33
34
34
34
35
35
35
36
36
36
37
37
37
38
38
38
39
39
39
40
40
40
41
41
41
42
42
42
43
43
43
44
44
44
45
45
45
46
46
46
47
47
47
48
48
48
49
49
49
50
50
50
51
51
51
52
52
52
53
53
53
54
54
54
55
55
55
56
56
56
57
57
57
58
58
59
59
60
60
61
61
61
62
62
62
63
63
64
64
65
66
67
68
68
69
69
70
70
71
71
72
72
72
73
73
73
74
74
74
75
75
75
76
76
76
77
77
77
78
78
79
79
80
80
81
81
61
200
62
201
63
202
64
203
68
204
69
205
70
206
71
207
78
208
79
209
80
210
81
211
82
212
83
213
84
214
82
83
84
22
25
85
86
23
26
87
88
24
27
89
90
28
91
92
29
93
94
30
95
96
37
97
98
38
99
100
39
101
102
43
103
104
44
105
106
45
107
108
34
40
109
110
35
41
111
112
36
42
113
114
46
119
120
47
115
116
48
117
118
52
121
122
53
123
124
54
125
126
49
131
132
50
127
128
51
129
130
58
133
134
59
135
136
60
137
138
55
139
140
56
141
142
57
143
144
65
145
146
66
147
148
67
149
150
75
152
153
76
151
156
77
154
155
72
161
162
73
157
158
74
159
160
65
163
66
164
67
165
63
68
166
64
69
167
70
168
71
169
170
171
172
78
173
79
174
80
175
81
176
82
177
178
83
179
180
84
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
61
1
63
68
166
1
1
62
2
64
69
167
1
1
63
3
61
70
168
1
1
64
4
62
71
169
1
1
68
5
61
78
173
1
1
69
6
62
79
174
1
1
70
7
80
63
175
2
1
71
8
81
64
176
2
1
58
43
163
65
49
170
1
1
59
44
164
66
50
171
1
1
60
45
165
67
51
172
1
1
1
5
255
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
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
21.3643
21.3643
22.2304
22.2304
20.4983
20.4983
23.0964
23.0964
18.7663
18.7663
24.8284
24.8284
15.7352
0.5369
15.7352
16.6012
1.403
16.6012
26.1275
10.9292
26.1275
25.2614
10.0632
25.2614
26.1275
10.9292
26.1275
25.2614
10.0632
25.2614
20.9313
5.7331
20.9313
20.0653
4.8671
20.0653
26.9935
11.7953
26.9935
21.7973
6.5991
21.7973
24.3954
9.1972
24.3954
19.1993
4.001
19.1993
22.6634
7.4651
22.6634
26.9935
11.7953
26.9935
18.3332
3.135
18.3332
24.3954
9.1972
24.3954
21.3643
21.3643
22.2304
22.2304
23.5294
8.3312
23.5294
20.4983
20.4983
23.0964
23.0964
17.4672
2.269
17.4672
27.8595
12.6613
27.8595
19.6323
19.6323
23.9624
23.9624
16.6012
1.403
16.6012
26.3395
26.738
11.1413
11.5398
26.3395
26.738
25.0494
24.6509
9.8512
9.4526
25.0494
24.6509
25.9154
25.5169
10.7172
10.3187
25.9154
25.5169
25.4735
25.872
10.2753
10.6738
25.4735
25.872
21.3298
20.5328
6.1316
5.3346
21.3298
20.5328
4.4685
5.2656
19.6668
20.4638
19.6668
20.4638
27.2055
27.6041
12.0073
12.4058
27.2055
27.6041
6.2006
6.9976
21.3988
22.1959
21.3988
22.1959
24.1834
23.7848
8.9851
8.5866
24.1834
23.7848
19.5978
18.8007
4.3996
3.6025
19.5978
18.8007
23.0619
22.2648
7.8637
7.0666
23.0619
22.2648
11.5832
26.7814
26.3829
26.7814
26.3829
11.1847
2.7365
3.5335
17.9347
18.7318
17.9347
18.7318
24.9323
9.7341
24.9324
21.9013
20.8274
22.7673
22.7673
23.5294
8.3312
23.5294
21.0352
21.0352
22.5594
23.6333
17.8657
17.0687
2.6675
1.8705
17.8657
17.0687
28.1695
28.3965
27.5495
12.9713
13.1982
12.3513
28.1695
28.3965
27.5495
19.2337
20.0308
19.2337
20.0308
24.3609
23.5639
24.3609
23.5639
20.8274
20.8274
22.7673
22.7673
19.9614
19.9614
23.6333
23.6333
18.2293
18.2293
25.3654
25.3654
15.1982
0
15.1982
0.31
5.43
2.81
7.93
2.81
7.93
0.31
5.43
1.81
6.93
1.31
6.43
11.74
11.6385
21.7769
10.24
10.1385
20.2769
14.74
14.6385
24.7769
14.24
14.1385
24.2769
15.74
15.6385
25.7769
13.24
13.1385
23.2769
11.74
11.6385
21.7769
11.24
11.1385
21.2769
16.24
16.1385
26.2769
11.24
11.1385
21.2769
12.74
12.6385
22.7769
11.74
11.6385
21.7769
11.74
11.6385
21.7769
17.24
17.1385
27.2769
11.24
11.1385
21.2769
11.74
11.6385
21.7769
1.31
6.43
1.81
6.93
11.24
11.1385
21.2769
1.81
6.93
1.31
6.43
11.74
11.6385
21.7769
17.74
17.6385
27.7769
1.31
6.43
1.81
6.93
11.24
11.1385
21.2769
14.1574
14.8477
14.0559
14.7461
24.1943
24.8846
14.8226
14.1323
14.7211
14.0308
24.8595
24.1693
16.3226
15.6323
16.2211
15.5308
26.3595
25.6693
12.6574
13.3477
12.5559
13.2461
22.6943
23.3846
12.2149
12.2149
12.1134
12.1134
22.2519
22.2519
10.6635
10.6635
20.802
20.802
10.7651
10.7651
15.6574
16.3477
15.5559
16.2461
25.6943
26.3846
10.6635
10.6635
20.802
20.802
10.7651
10.7651
13.3226
12.6323
13.2211
12.5308
23.3595
22.6693
12.2149
12.2149
12.1134
12.1134
22.2519
22.2519
12.2149
12.2149
12.1134
12.1134
22.2519
22.2519
17.7211
17.8226
17.1323
27.8595
27.1693
17.0308
10.6635
10.6635
20.802
20.802
10.7651
10.7651
11.43
11.3285
21.4669
1
6.12
2.12
7.24
10.62
10.5185
20.6569
2.12
7.24
1
6.12
12.2149
12.2149
12.1134
12.1134
22.2519
22.2519
17.2031
18.05
18.2769
17.1015
17.9485
18.1754
27.24
28.0869
28.3139
0.8351
0.8351
5.955
5.955
2.2849
2.2849
7.405
7.405
0
5.12
3.12
8.24
3.12
8.24
0
5.12
1.5
6.62
1.62
6.74
11.43
11.3285
21.4669
6
6
6
6
5
5
6
6
61
62
63
64
68
69
70
71
1
2
3
4
5
6
7
8
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
338
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
18
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
15
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
55
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07C3E00000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000200880020D20800000000200000080801000008011012000100004000058000090003C8E8A48000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(Z)-octadec-9-enoic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(Z)-9-octadecenoic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(Z)-octadec-9-enoic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(Z)-octadec-9-enoic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;oleic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/3C18H34O2.2C6H14O6/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*7-1-3(9)5(11)6(12)4(10)2-8/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);2*3-12H,1-2H2/b3*10-9-;;/t;;;2*3-,4+,5-,6-/m...11/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
CUNWUEBNSZSNRX-RKGWDQTMSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1210.925717
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C66H130O18
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1211.7276
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.C(C(C(C(C(CO)O)O)O)O)O.C(C(C(C(C(CO)O)O)O)O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
355
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1210.925717
84
8
8
0
3
3
0
0
5
1