Mrv0541 02251208092D
25 24 0 0 1 0 999 V2000
9.1385 -19.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8530 -19.4965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5675 -19.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2819 -19.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9964 -19.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7109 -19.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7109 -20.3215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4254 -19.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8530 -20.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1385 -20.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4241 -20.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7096 -20.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9951 -20.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2806 -20.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5661 -20.3215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8517 -20.7340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5661 -19.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8517 -19.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8517 -18.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5661 -17.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5661 -17.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2806 -16.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2806 -15.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9951 -15.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9951 -14.5464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 1 0 0 0 0
2 9 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 6 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
M END
> <DATABASE_ID>
FDB029163
> <DATABASE_NAME>
foodb
> <SMILES>
O[C@@H](CCCC(O)=O)\C=C/C=C/C=C/[C@H](O)C\C=C/CCCCC=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H30O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,17-19,22-23H,1-2,6,10-12,15-16H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1
> <INCHI_KEY>
LVLQYGYNBVIONY-PSPARDEHSA-N
> <FORMULA>
C20H30O5
> <MOLECULAR_WEIGHT>
350.4492
> <EXACT_MASS>
350.20932407
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
39.599232303081564
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-20-oxoicosa-6,8,10,14-tetraenoic acid
> <ALOGPS_LOGP>
3.53
> <JCHEM_LOGP>
2.6466906596666666
> <ALOGPS_LOGS>
-4.12
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
15.509166952408247
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.646344972587978
> <JCHEM_PKA_STRONGEST_BASIC>
-1.2749364051123648
> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001
> <JCHEM_REFRACTIVITY>
103.725
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.64e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
20-aldehyde leukotriene B4
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB029163
> <GENERIC_NAME>
20-Oxo-leukotriene B4
$$$$