Mrv1652305221920582D
42 41 0 0 1 0 999 V2000
-4.1250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 1.4289 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
7.0125 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4750 -1.4289 0.0000 C 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
6.1875 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5375 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7750 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0125 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 2.8579 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2375 -0.7145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5375 3.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0125 6.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 5.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4750 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 2.1434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 2.8579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 -2.1434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 2.8579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7750 4.2868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 1.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3625 2.1434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -1.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -0.0000 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 2 0 0 0 0
7 5 2 0 0 0 0
9 3 2 0 0 0 0
10 6 1 0 0 0 0
11 8 2 0 0 0 0
12 7 1 0 0 0 0
13 8 1 0 0 0 0
14 10 2 0 0 0 0
15 11 1 0 0 0 0
16 9 1 0 0 0 0
17 12 2 0 0 0 0
18 13 1 0 0 0 0
19 14 1 0 0 0 0
19 15 1 0 0 0 0
20 16 1 0 0 0 0
21 17 1 0 0 0 0
21 20 1 0 0 0 0
22 18 1 0 0 0 0
19 23 1 1 0 0 0
20 24 1 1 0 0 0
25 21 1 0 0 0 0
26 22 2 0 0 0 0
27 22 1 0 0 0 0
28 3 1 0 0 0 0
29 4 1 0 0 0 0
30 5 1 0 0 0 0
6 31 1 4 0 0 0
7 32 1 4 0 0 0
33 8 1 0 0 0 0
9 34 1 4 0 0 0
35 10 1 0 0 0 0
11 36 1 4 0 0 0
37 12 1 0 0 0 0
38 14 1 0 0 0 0
17 39 1 4 0 0 0
19 40 1 1 0 0 0
20 41 1 1 0 0 0
42 21 1 0 0 0 0
M END
> <DATABASE_ID>
FDB022952
> <DATABASE_NAME>
foodb
> <SMILES>
[H]C(CC)=C([H])C[C@]([H])(O)C([H])(O)C([H])=C([H])C([H])=C([H])C([H])=C([H])C(\[H])=C(/[H])[C@]([H])(O)CC([H])=C([H])CCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C22H32O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-21,23-25H,2,13,15-16,18H2,1H3,(H,26,27)/b6-4?,7-5?,9-3?,11-8?,14-10+,17-12?/t19-,20-,21?/m0/s1
> <INCHI_KEY>
IKFAUGXNBOBQDM-QEQPXVSLSA-N
> <FORMULA>
C22H32O5
> <MOLECULAR_WEIGHT>
376.4865
> <EXACT_MASS>
376.224974134
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
59
> <JCHEM_AVERAGE_POLARIZABILITY>
44.74942653045384
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(7R,8E,17S)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid
> <ALOGPS_LOGP>
4.72
> <JCHEM_LOGP>
3.2159390866666664
> <ALOGPS_LOGS>
-4.26
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.631926843966944
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.642088369540489
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6087134841994253
> <JCHEM_POLAR_SURFACE_AREA>
97.99
> <JCHEM_REFRACTIVITY>
115.78169999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.05e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(7R,8E,17S)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022952
> <GENERIC_NAME>
Resolvin D2
$$$$