Mrv1652305221920572D          

 41 40  0  0  1  0            999 V2000
   -8.2500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250   -2.8579    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
   -6.1875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.8579    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
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    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
   -0.8250   -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
    1.2375   -2.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4125   -2.1434    0.0000 C   0  0  2  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
   -2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375   -3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -5.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -4.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    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   -2.8579    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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22 17  1  0  0  0  0
 23 19  1  0  0  0  0
 24 19  1  0  0  0  0
 20 25  1  1  0  0  0
 26 22  2  0  0  0  0
 27 22  1  0  0  0  0
 28 23  2  0  0  0  0
 29 23  1  0  0  0  0
 30 18  1  0  0  0  0
 21 30  1  6  0  0  0
 31  6  1  0  0  0  0
  7 32  1  4  0  0  0
 33  9  1  0  0  0  0
 10 34  1  4  0  0  0
 35 11  1  0  0  0  0
 36 12  1  0  0  0  0
 37 13  1  0  0  0  0
 38 16  1  0  0  0  0
 39 19  1  0  0  0  0
 20 40  1  1  0  0  0
 21 41  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB022901

> <DATABASE_NAME>
foodb

> <SMILES>
[H]C(CCCCC)=C([H])CC([H])=C([H])C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@@]([H])(SCC([H])(N)C(O)=O)[C@@]([H])(O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6?,10-9?,12-11+,16-13+/t19?,20-,21+/m0/s1

> <INCHI_KEY>
OTZRAYGBFWZKMX-BGCYIFDCSA-N

> <FORMULA>
C23H37NO5S

> <MOLECULAR_WEIGHT>
439.609

> <EXACT_MASS>
439.239243989

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
51.153842127484694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,6R,7E,9E)-6-[(2-amino-2-carboxyethyl)sulfanyl]-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
2.021079352844827

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.4560341891834945

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3851298535648553

> <JCHEM_PKA_STRONGEST_BASIC>
9.130042934243436

> <JCHEM_POLAR_SURFACE_AREA>
120.85000000000001

> <JCHEM_REFRACTIVITY>
127.61969999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7E,9E)-6-[(2-amino-2-carboxyethyl)sulfanyl]-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022901

> <GENERIC_NAME>
Leukotriene E4

$$$$