Mrv1652306172221382D
30 29 0 0 0 0 999 V2000
1.9520 8.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 8.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 7.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 6.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 6.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1914 5.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1914 4.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 4.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1914 3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9059 3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6204 3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6204 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9059 1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9059 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1914 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 -0.1105 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.9059 6.0770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9059 4.4270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 3.1895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1914 2.3645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 3.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 1.9520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6204 0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1914 -0.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 2 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
10 9 2 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 12 2 0 0 0 0
14 13 1 0 0 0 0
15 14 1 0 0 0 0
16 15 2 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
21 20 2 0 0 0 0
22 20 1 0 0 0 0
23 6 1 0 0 0 0
24 7 1 0 0 0 0
25 9 1 0 0 0 0
26 10 1 0 0 0 0
27 12 1 0 0 0 0
28 13 1 0 0 0 0
29 15 1 0 0 0 0
30 16 1 0 0 0 0
M CHG 1 22 -1
M END
> <DATABASE_ID>
MMDBc0054973
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCC([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12-,16-15-
> <INCHI_KEY>
YZXBAPSDXZZRGB-DOFZRALJSA-M
> <FORMULA>
C20H31O2
> <MOLECULAR_WEIGHT>
303.467
> <EXACT_MASS>
303.232953818
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
53
> <JCHEM_AVERAGE_POLARIZABILITY>
36.73453167361368
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
> <JCHEM_LOGP>
6.587170811
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771840522258
> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995
> <JCHEM_REFRACTIVITY>
110.7911
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
arachidonate
> <JCHEM_VEBER_RULE>
0
$$$$