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8.0622
11.5263
9.7942
12.3923
8.9282
10.6603
7.1962
7.5622
8.5622
22.7846
4.5981
23.6506
3.732
21.9186
4.5981
24.5167
3.732
21.0526
5.4641
25.3827
2.866
20.1865
5.4641
15.8564
16.7224
8.0622
14.9904
7.1962
8.0622
26.2487
2.866
17.5885
7.1962
14.1244
8.9282
19.3205
6.3301
18.4545
6.3301
13.2583
8.9282
27.1147
2
10.6603
12.3923
9.7942
10.6603
9.7942
22.3861
23.1831
4.8101
5.2087
24.0492
23.2521
3.52
3.1215
22.3171
21.5201
4.386
3.9875
24.1181
24.9152
3.9441
4.3426
20.654
21.4511
5.6762
6.0747
25.7812
24.9842
2.654
2.2554
20.5851
19.788
5.252
4.8535
15.4579
16.2549
17.121
16.3239
8.2742
8.6728
15.3889
14.5919
6.9841
6.5856
7.8501
7.4516
25.8502
26.6472
3.0781
3.4766
17.1899
17.987
7.4082
7.8067
13.7258
14.5229
9.1403
9.5388
19.3205
6.8671
18.4545
5.7932
13.6569
12.8598
8.7162
8.3176
27.4247
27.6517
26.8047
1.69
1.4631
2.31
11.1972
10.8723
11.2708
10.1928
9.3957
7.317
7.317
5.317
5.817
6.817
3.817
7.817
6.451
8.183
6.817
-4.683
7.317
-5.183
7.317
-3.683
6.817
-6.183
6.817
-3.183
7.317
-6.683
7.317
-2.183
6.817
7.317
1.317
7.317
0.817
2.317
6.817
-7.683
6.817
-0.183
6.817
2.817
6.817
-1.683
7.317
-0.683
7.317
3.817
7.317
-8.183
6.817
6.817
4.317
5.817
7.317
6.342
6.342
-5.2656
-4.5754
7.7919
7.7919
-4.6004
-5.2907
7.7919
7.7919
-3.1004
-3.7907
6.342
6.342
-6.7656
-6.0754
6.342
6.342
-3.7656
-3.0753
7.7919
7.7919
-6.1004
-6.7907
7.7919
7.7919
-1.6004
-2.2907
6.342
6.342
7.7919
7.7919
0.7344
1.4246
7.7919
7.7919
1.3996
0.7093
2.8996
2.2093
6.342
6.342
-8.2656
-7.5754
6.342
6.342
-0.7656
-0.0754
6.342
6.342
2.2344
2.9247
6.197
-1.993
7.937
-0.373
7.7919
7.7919
4.3996
3.7093
6.78
7.627
7.8539
-7.6461
-8.493
-8.72
6.507
5.2344
5.9246
7.7919
7.7919
6
44
2
-2
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
826
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
0
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
37
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07C3C02000000000000000000000000000000000000000000000000000000000000001A00000020000814A08002020800000510884020D208800000002000000808010000080100120001000200000580000A000388C8A08000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
[(2R)-2,3-bis[[(E)-octadec-8-enoyl]oxy]propyl] phosphate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
[(2R)-2,3-bis[(E)-1-oxooctadec-8-enoxy]propyl] phosphate
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
[(2R)-2,3-bis[[(E)-octadec-8-enoyl]oxy]propyl] phosphate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
[(2R)-2,3-bis[[(E)-octadec-8-enoyl]oxy]propyl] phosphate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
[(2R)-2,3-bis[[(E)-octadec-8-enoyl]oxy]propyl] phosphate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19-22,37H,3-18,23-36H2,1-2H3,(H2,42,43,44)/p-2/b21-19+,22-20+/t37-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
NKGVZHFDOQKUSP-YAHHAKGKSA-L
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
13.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
698.488656
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C39H71O8P-2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
698.950002
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCCCCCCCCC=CCCCCCCC(=O)OCC(COP(=O)([O-])[O-])OC(=O)CCCCCCC=CCCCCCCCCC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCCCCCCCC/C=C/CCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCC/C=C/CCCCCCCCC
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
125
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
698.488656
48
1
1
0
2
2
0
0
1
1