Mrv0541 02251208092D
27 26 0 0 1 0 999 V2000
15.4585 -19.6916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0460 -18.9772 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2210 -18.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8085 -18.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9835 -18.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5824 -18.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7804 -18.9573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9835 -19.6519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4585 -18.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0460 -17.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2210 -17.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8085 -16.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1585 -16.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7460 -16.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9210 -16.1193 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5085 -16.8337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5085 -15.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9210 -14.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5085 -13.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6835 -13.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2710 -13.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4460 -13.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0335 -12.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2085 -12.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2085 -11.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2085 -13.3719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3835 -12.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 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 1 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 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
M END
> <DATABASE_ID>
FDB029165
> <DATABASE_NAME>
foodb
> <SMILES>
O[C@H](CCCC(O)=O)\C=C/C=C/C=C/[C@@H](O)C\C=C/CCCCC(O)(O)O
> <INCHI_IDENTIFIER>
InChI=1S/C20H32O7/c21-17(11-6-2-1-5-9-16-20(25,26)27)12-7-3-4-8-13-18(22)14-10-15-19(23)24/h2-4,6-8,12-13,17-18,21-22,25-27H,1,5,9-11,14-16H2,(H,23,24)/b4-3+,6-2-,12-7+,13-8-/t17-,18-/m0/s1
> <INCHI_KEY>
UZWWTCBNUQJEPB-WLMOLUCVSA-N
> <FORMULA>
C20H32O7
> <MOLECULAR_WEIGHT>
384.4639
> <EXACT_MASS>
384.214803378
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
42.109219344296555
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(5R,6Z,8E,10E,12S,14Z)-5,12,20,20,20-pentahydroxyicosa-6,8,10,14-tetraenoic acid
> <ALOGPS_LOGP>
2.64
> <JCHEM_LOGP>
1.924531570333333
> <ALOGPS_LOGS>
-3.64
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.420957282446185
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.646344899618255
> <JCHEM_PKA_STRONGEST_BASIC>
-1.274937334957762
> <JCHEM_POLAR_SURFACE_AREA>
138.45000000000002
> <JCHEM_REFRACTIVITY>
107.9902
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.83e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5R,6Z,8E,10E,12S,14Z)-5,12,20,20,20-pentahydroxyicosa-6,8,10,14-tetraenoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB029165
> <GENERIC_NAME>
20-Trihydroxy-leukotriene-B4
$$$$