Mrv1652305221921032D
40 39 0 0 1 0 999 V2000
-0.1914 9.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9059 9.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9059 8.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7638 3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7638 4.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0493 3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0493 4.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0493 2.3645 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
-1.6204 8.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0493 5.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 1.9520 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
1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6204 7.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 6.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 1.1270 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
1.9520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 6.9020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6204 0.7145 0.0000 C 0 0 2 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
-3.0493 7.3145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6204 -0.1105 0.0000 O 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 0 0 0 0 0 0 0 0 0 0 0
-0.1914 8.1395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4783 4.8395 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 4.4270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7638 1.9520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 8.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7638 6.0770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6204 2.3645 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
-1.6204 5.6645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0493 0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9059 1.9520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6204 6.4895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6204 1.5395 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
5 4 1 0 0 0 0
6 4 1 0 0 0 0
7 5 2 0 0 0 0
8 6 2 0 0 0 0
10 3 2 0 0 0 0
11 7 1 0 0 0 0
12 8 1 0 0 0 0
13 9 1 0 0 0 0
14 9 1 0 0 0 0
15 10 1 0 0 0 0
16 11 2 0 0 0 0
17 12 2 0 0 0 0
18 13 2 0 0 0 0
19 14 1 0 0 0 0
20 15 1 0 0 0 0
20 16 1 0 0 0 0
21 17 1 0 0 0 0
21 18 1 0 0 0 0
22 19 1 0 0 0 0
20 23 1 6 0 0 0
21 24 1 1 0 0 0
25 22 2 0 0 0 0
26 22 1 0 0 0 0
27 3 1 0 0 0 0
28 5 1 0 0 0 0
29 6 1 0 0 0 0
7 30 1 4 0 0 0
8 31 1 4 0 0 0
10 32 1 4 0 0 0
33 11 1 0 0 0 0
34 12 1 0 0 0 0
35 13 1 0 0 0 0
16 36 1 4 0 0 0
37 17 1 0 0 0 0
18 38 1 4 0 0 0
20 39 1 6 0 0 0
21 40 1 1 0 0 0
M END
> <DATABASE_ID>
FDB023286
> <DATABASE_NAME>
foodb
> <SMILES>
[H]C(CC)=C([H])C[C@]([H])(O)C([H])=C([H])C([H])=C([H])CC([H])=C([H])C(\[H])=C(/[H])[C@@]([H])(O)C([H])=C([H])CCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C22H32O4/c1-2-3-10-15-20(23)16-11-7-5-4-6-8-12-17-21(24)18-13-9-14-19-22(25)26/h3,5-8,10-13,16-18,20-21,23-24H,2,4,9,14-15,19H2,1H3,(H,25,26)/b7-5?,8-6?,10-3?,16-11?,17-12+,18-13?/t20-,21+/m0/s1
> <INCHI_KEY>
JBRPFYYLEQERPG-YCUAYSOVSA-N
> <FORMULA>
C22H32O4
> <MOLECULAR_WEIGHT>
360.4871
> <EXACT_MASS>
360.230059512
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
58
> <JCHEM_AVERAGE_POLARIZABILITY>
42.77267318877119
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(7S,8E,17S)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoic acid
> <ALOGPS_LOGP>
5.00
> <JCHEM_LOGP>
4.446750153666667
> <ALOGPS_LOGS>
-4.74
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
17.012156618143525
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.646220541513637
> <JCHEM_PKA_STRONGEST_BASIC>
-1.4355798593966038
> <JCHEM_POLAR_SURFACE_AREA>
77.76
> <JCHEM_REFRACTIVITY>
114.26619999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.57e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(7S,8E,17S)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023286
> <GENERIC_NAME>
Resolvin D5
$$$$