Mrv0541 02251208062D
26 25 0 0 1 0 999 V2000
7.8314 -13.9266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5459 -14.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5459 -15.1641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2604 -13.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9748 -14.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6893 -13.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4038 -14.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1182 -13.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8328 -14.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8328 -15.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5472 -15.5766 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2617 -15.1641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5472 -16.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2617 -16.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2617 -17.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9762 -18.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9762 -18.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6906 -19.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4051 -18.8766 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.4051 -18.0516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1196 -19.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1196 -20.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8341 -20.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8341 -21.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1196 -21.7641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5486 -21.7641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 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
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 6 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 1 6 0 0 0
19 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 2 0 0 0 0
M END
> <DATABASE_ID>
FDB029104
> <DATABASE_NAME>
foodb
> <SMILES>
OC(O)CCCC\C=C/C[C@H](O)CC\C=C\C=C/[C@H](O)CCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H34O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-6,8,13,17-19,21-24H,1,3,7,9-12,14-16H2,(H,25,26)/b5-4+,6-2-,13-8-/t17-,18-/m0/s1
> <INCHI_KEY>
BZDHSIPNZCHPKA-NSBXBVANSA-N
> <FORMULA>
C20H34O6
> <MOLECULAR_WEIGHT>
370.4804
> <EXACT_MASS>
370.23553882
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
42.44990312842517
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(5R,6Z,8E,12R,14Z)-5,12,20,20-tetrahydroxyicosa-6,8,14-trienoic acid
> <ALOGPS_LOGP>
3.50
> <JCHEM_LOGP>
2.3019588493333325
> <ALOGPS_LOGS>
-3.76
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.5629421888212
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.584102235078973
> <JCHEM_PKA_STRONGEST_BASIC>
-1.084200738367485
> <JCHEM_POLAR_SURFACE_AREA>
118.22
> <JCHEM_REFRACTIVITY>
105.09139999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.48e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5R,6Z,8E,12R,14Z)-5,12,20,20-tetrahydroxyicosa-6,8,14-trienoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB029104
> <GENERIC_NAME>
10,11-Dihydro-20-dihydroxy-LTB4
$$$$