5283210
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
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
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
6
6
6
7
7
8
8
8
9
9
10
10
10
10
11
11
11
12
12
13
13
13
14
15
15
16
16
16
17
17
18
18
18
19
19
19
20
20
20
20
21
21
21
22
22
23
24
24
24
6
42
7
43
9
45
25
59
25
7
8
26
9
27
12
28
29
15
30
11
13
31
32
14
33
34
14
35
16
36
37
38
17
39
19
40
41
18
44
22
46
47
48
49
50
21
23
51
52
24
53
54
23
55
56
25
57
58
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
6
1
7
8
26
1
1
7
2
6
9
27
1
1
9
3
7
15
30
3
1
12
8
35
14
11
38
1
1
15
9
39
17
18
44
1
1
22
18
55
23
20
56
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
6.3301
7.1962
8.0622
8.0622
9.7942
6.3301
7.1962
5.4641
8.0622
2.866
3.732
4.5981
2.866
3.732
8.9282
2
9.7942
9.7942
2
9.7942
9.7942
10.6603
10.6603
8.9282
8.9282
6.8671
6.6592
5.0656
5.8626
7.3261
2.654
2.2554
3.9441
4.3426
4.5981
3.0781
3.4766
3.1951
8.9282
1.788
1.3894
5.7932
6.6592
10.3312
8.5991
9.5822
9.1836
1.38
2
2.62
9.1836
9.5822
10.4048
10.0063
11.1972
11.1972
8.3176
8.7162
8.0622
-0.06
-2.56
-0.06
4.94
4.94
-1.06
-1.56
-1.56
-1.06
-3.06
-2.56
-1.06
-4.06
-1.56
-1.56
-4.56
-1.06
-0.06
-5.56
1.94
2.94
0.44
1.44
3.44
4.44
-0.75
-1.87
-2.0349
-2.0349
-0.635
-2.4774
-3.1677
-3.1426
-2.4523
-0.44
-4.6426
-3.9523
-1.25
-2.18
-3.9774
-4.6677
0.25
-2.87
-1.37
0.25
0.5226
-0.1677
-5.56
-6.18
-5.56
2.0477
1.3574
2.8323
3.5226
0.13
1.75
3.5477
2.8574
5.56
5
5
3
6
7
9
1
2
30
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
414
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
4
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
15
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000200880020D2080000000020000008080100000801141200010000500005C0000910038800000000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(5Z,8Z,11S,12R,14Z)-10,11,12-trihydroxyicosa-5,8,14-trienoic acid
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(5Z,8Z,11S,12R,14Z)-10,11,12-trihydroxyeicosa-5,8,14-trienoic acid
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(5Z,8Z,11S,12R,14Z)-10,11,12-trihydroxyicosa-5,8,14-trienoic acid
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(5Z,8Z,11S,12R,14Z)-10,11,12-tris(oxidanyl)icosa-5,8,14-trienoic acid
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(5Z,8Z,11S,12R,14Z)-10,11,12-trihydroxyeicosa-5,8,14-trienoic acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C20H34O5/c1-2-3-4-5-8-11-14-17(21)20(25)18(22)15-12-9-6-7-10-13-16-19(23)24/h6-8,11-12,15,17-18,20-22,25H,2-5,9-10,13-14,16H2,1H3,(H,23,24)/b7-6-,11-8-,15-12-/t17-,18?,20+/m1/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
GOHNIXDAQODZKP-OZPSOFALSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
3.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
354.240624
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C20H34O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
354.48096
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCCC=CCC(C(C(C=CCC=CCCCC(=O)O)O)O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCC/C=C\C[C@H]([C@@H](C(/C=C\C/C=C\CCCC(=O)O)O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
98
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
354.240624
25
3
2
1
3
3
0
0
1
1