Mrv1652305221921152D
26 25 0 0 1 0 999 V2000
-0.3829 10.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0974 10.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0974 9.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8118 8.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8118 8.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0974 7.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0461 3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0461 3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0974 6.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3316 4.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3829 6.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3316 5.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3829 5.5539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4750 1.4289 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0974 5.1414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3316 5.9664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 2.2539 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 2 0 0 0 0
4 5 1 4 0 0 0
6 5 1 0 0 0 0
8 7 2 0 0 0 0
9 6 2 0 0 0 0
10 7 1 4 0 0 0
8 11 1 4 0 0 0
9 13 1 4 0 0 0
14 10 2 0 0 0 0
15 11 2 3 0 0 0
16 12 1 0 0 0 0
17 12 1 0 0 0 0
18 13 1 0 0 0 0
18 14 1 0 0 0 0
19 15 1 0 0 0 0
19 16 1 0 0 0 0
20 17 1 0 0 0 0
18 21 1 1 0 0 0
19 22 1 1 0 0 0
23 20 2 0 0 0 0
24 20 1 0 0 0 0
18 25 1 1 0 0 0
19 26 1 1 0 0 0
M END
> <DATABASE_ID>
FDB023616
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](O)(CCCC(O)=O)C=CC=CC=C[C@]([H])(O)CC=CCC=CCC
> <INCHI_IDENTIFIER>
InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h3-4,6-11,14-15,18-19,21-22H,2,5,12-13,16-17H2,1H3,(H,23,24)/t18-,19-/m1/s1
> <INCHI_KEY>
BISQPGCQOHLHQK-RTBURBONSA-N
> <FORMULA>
C20H30O4
> <MOLECULAR_WEIGHT>
334.4498
> <EXACT_MASS>
334.214409448
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
54
> <JCHEM_AVERAGE_POLARIZABILITY>
40.796259858320155
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(5S,12R)-5,12-dihydroxyicosa-6,8,10,14,17-pentaenoic acid
> <ALOGPS_LOGP>
4.68
> <JCHEM_LOGP>
3.7636270203333324
> <ALOGPS_LOGS>
-4.32
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
17.720813880416213
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6463449725912485
> <JCHEM_PKA_STRONGEST_BASIC>
-1.274938646611163
> <JCHEM_POLAR_SURFACE_AREA>
77.76
> <JCHEM_REFRACTIVITY>
104.10159999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.62e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5S,12R)-5,12-dihydroxyicosa-6,8,10,14,17-pentaenoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023616
> <GENERIC_NAME>
Leukotriene B5
$$$$