5367328
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8
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6
1
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51
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54
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61
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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2
1
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1
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1
16
3
15
18
44
3
1
12
10
40
14
17
41
1
1
19
17
49
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50
1
1
22
21
55
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24
56
1
1
1
5
255
1
2
3
4
5
6
7
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4.269
3.403
4.269
2.5369
6.001
6.8671
6.001
6.8671
5.135
7.7331
5.135
7.7331
4.269
8.5991
3.403
3.403
9.4651
2.5369
10.3312
11.1972
11.1972
12.0632
12.0632
11.1972
11.1972
5.3905
5.789
7.4776
7.0791
6.6116
6.2131
6.2565
6.655
4.5244
4.923
8.3437
7.9451
5.7456
5.3471
7.1962
8.5991
2.7924
3.1909
4.1391
9.8637
9.0666
1.9264
2.3249
10.3312
11.7341
4.269
10.9851
10.5866
2
12.6002
12.6002
10.5866
10.9851
11.8172
11.1972
10.5772
2.405
0.905
4.405
5.405
-1.595
-2.095
-0.595
-3.095
-0.095
-3.595
0.905
-4.595
1.405
-5.095
2.905
3.905
-4.595
4.405
-5.095
-4.595
-3.595
-3.095
-2.095
-1.595
-0.595
-1.4873
-2.1776
-2.2027
-1.5124
-0.7027
-0.0124
-2.9873
-3.6776
0.0127
-0.6776
-3.7027
-3.0124
0.7973
1.4876
-4.905
-5.715
3.0127
2.3224
3.48
-4.12
-4.12
4.5127
3.8224
-5.715
-4.905
5.025
-3.0124
-3.7027
5.715
-3.405
-1.785
-1.4873
-2.1776
-0.595
0.025
-0.595
3
16
44
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
385
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
4
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
17
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000600880020D208000000002000000808010000080110120001000240000580000B000388C8A08000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid 2,3-dihydroxypropyl ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
2,3-bis(oxidanyl)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid glyceryl ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
GGJRAQULURVTAJ-PDBXOOCHSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2011.09.13
5.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
352.26136
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C21H36O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
352.50814
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(CO)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
66.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
352.26136
25
1
0
1
3
3
0
0
1
1