Mrv1652304302200432D
53 52 0 0 1 0 999 V2000
3.7125 3.7934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9980 3.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2836 3.7934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5691 3.3809 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5691 4.2059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8546 3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4421 4.5079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1401 3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5743 3.7934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1401 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5935 1.8666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9637 2.5079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5743 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0277 2.8327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3979 2.1914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5743 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1210 0.6291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2493 1.2704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2888 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7421 1.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1124 0.9539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2888 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1138 0.0809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2888 -0.7441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4638 0.0809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5691 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3872 1.7512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2836 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2836 1.3184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9980 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2836 2.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 2.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3422 1.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0828 1.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0590 3.0862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5702 3.3684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1414 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7712 1.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5117 1.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5790 2.9532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8908 3.3802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5704 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2001 1.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9406 1.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2849 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9146 3.0889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4227 3.3693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9993 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7138 2.5559 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
7.9993 1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
4 3 1 6 0 0 0
4 5 1 1 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
4 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
33 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
36 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
39 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
42 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
45 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
48 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 2 0 0 0 0
M CHG 1 52 -1
M END
> <DATABASE_ID>
MMDBc0049810
> <DATABASE_NAME>
MIME
> <SMILES>
[H]OO[C@@]([H])(C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/p-1/b14-11-,15-12-/t17-/m0/s1
> <INCHI_KEY>
PLWDMWAXENHPLY-PDBSFCERSA-M
> <FORMULA>
C18H31O4
> <MOLECULAR_WEIGHT>
311.443
> <EXACT_MASS>
311.222783058
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
53
> <JCHEM_AVERAGE_POLARIZABILITY>
37.84317830530324
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(9Z,11S,12Z)-11-hydroperoxyoctadeca-9,12-dienoate
> <ALOGPS_LOGP>
5.80
> <JCHEM_LOGP>
5.796308564666666
> <ALOGPS_LOGS>
-5.31
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.694100265954567
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167198460601
> <JCHEM_PKA_STRONGEST_BASIC>
-4.244800581059308
> <JCHEM_POLAR_SURFACE_AREA>
69.59
> <JCHEM_REFRACTIVITY>
102.0676
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.62e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(11S)-11-hydroperoxylinoleate
> <JCHEM_VEBER_RULE>
0
$$$$