6441137
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12
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15
9
59
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60
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18
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129
1
1
1
1
1
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2
2
1
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9
3
10
11
52
1
1
10
4
9
12
53
1
1
11
2
13
9
54
2
1
12
1
10
14
55
1
1
13
1
5
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56
3
1
39
30
108
44
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41
2
1
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31
118
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119
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2
1
1
5
255
1
2
3
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129
5.135
4.269
2.5369
2.5369
6.001
5.135
6.001
4.269
3.403
3.403
4.269
4.269
5.135
4.269
5.135
5.135
6.001
6.8671
6.001
5.135
6.8671
6.001
6.001
6.8671
6.8671
6.8671
7.7331
7.7331
7.7331
7.7331
8.5991
10.3312
10.3312
9.4651
10.3312
11.1972
10.3312
11.1972
8.5991
11.1972
9.4651
9.4651
11.1972
8.5991
12.0632
8.5991
9.4651
12.0632
12.0632
12.0632
12.9292
3.403
3.403
4.8059
4.8059
5.135
3.6584
4.0569
2
2.5369
4.923
4.5244
6.2131
6.6116
6.5571
7.404
7.1771
5.789
5.3905
7.0791
7.4776
6.6116
6.2131
5.3905
5.789
6.655
6.2565
7.4776
7.0791
6.2565
6.655
7.9451
8.3437
8.3437
7.9451
7.1225
7.521
7.521
7.1225
9.2097
8.8112
10.5432
10.9417
10.1191
9.7206
9.7206
10.1191
9.2531
8.8546
11.8078
11.4092
10.9417
10.5432
11.4092
11.8078
10.5866
10.9851
9.136
9.6772
10.0757
8.8546
9.2531
10.9851
10.5866
12.6738
12.2753
8.0622
8.0622
10.0021
12.2753
12.6738
11.4526
11.8512
12.6832
12.0632
11.4432
12.6192
13.4662
13.2392
-0.25
2.25
1.25
-0.75
1.25
-2.25
2.25
-3.75
0.75
-0.25
1.25
-0.75
0.75
-1.75
2.75
3.75
4.25
0.75
5.25
-3.25
5.75
-3.75
-4.75
6.75
-5.25
-6.25
7.25
-6.75
-7.75
8.25
-8.25
11.75
12.75
11.25
-12.25
-12.75
-11.25
13.25
8.75
-13.75
10.25
-10.75
14.25
9.75
-14.25
-9.25
-9.75
14.75
-15.25
15.75
-15.75
1.37
-0.87
1.56
-1.06
1.6
-1.6423
-2.3326
0.94
-1.37
4.3326
3.6423
3.6674
4.3577
0.2131
0.44
1.2869
5.8326
5.1423
5.1674
5.8577
-3.8577
-3.1674
-4.6423
-5.3326
7.3326
6.6423
-5.3577
-4.6674
-6.1423
-6.8326
6.6674
7.3577
-6.8577
-6.1674
-7.6423
-8.3326
8.8326
8.1423
-8.3577
-7.6674
11.1674
11.8577
13.3326
12.6423
-12.1423
-12.8326
11.8326
11.1423
-12.8577
-12.1674
-11.3577
-10.6674
12.6674
13.3577
-13.6423
-14.3326
8.44
9.6674
10.3577
-10.6423
-11.3326
14.8326
14.1423
-14.3577
-13.6674
10.06
-9.56
-9.44
14.1674
14.8577
-15.1423
-15.8326
15.75
16.37
15.75
-16.2869
-16.06
-15.2131
6
5
5
6
3
9
10
11
12
13
3
4
2
14
56
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
874
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
2
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
36
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07C3C00000000000000000000000000000000000000240000000000000000000000001A00000800000814B08003020800000600880020D208000000002000000808010000081110120001002240000580000F0003C8E8AC8000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
[(2R,3S,4S,5R)-3,4-dihydroxy-6-methoxy-5-[(E)-octadec-9-enoyl]oxy-tetrahydropyran-2-yl]methyl (E)-octadec-9-enoate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(E)-9-octadecenoic acid [(2R,3S,4S,5R)-3,4-dihydroxy-6-methoxy-5-[(E)-1-oxooctadec-9-enoxy]-2-oxanyl]methyl ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
[(2R,3S,4S,5R)-3,4-dihydroxy-6-methoxy-5-[(E)-octadec-9-enoyl]oxyoxan-2-yl]methyl (E)-octadec-9-enoate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
[(2R,3S,4S,5R)-6-methoxy-5-[(E)-octadec-9-enoyl]oxy-3,4-bis(oxidanyl)oxan-2-yl]methyl (E)-octadec-9-enoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(E)-octadec-9-enoic acid [(2R,3S,4S,5R)-3,4-dihydroxy-6-methoxy-5-[(E)-octadec-9-enoyl]oxy-tetrahydropyran-2-yl]methyl ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C43H78O8/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(44)49-36-37-40(46)41(47)42(43(48-3)50-37)51-39(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,37,40-43,46-47H,4-17,22-36H2,1-3H3/b20-18+,21-19+/t37-,40-,41+,42-,43?/m1/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
GCHVTEWZZDWDIA-RIRQADADSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
13.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
722.569669
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C43H78O8
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
723.07462
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCCCCCC=CCCCCCCCC(=O)OCC1C(C(C(C(O1)OC)OC(=O)CCCCCCCC=CCCCCCCCC)O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)OC)OC(=O)CCCCCCC/C=C/CCCCCCCC)O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
112
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
722.569669
51
5
4
1
2
2
0
0
1
1