Mrv0541 02231219252D          

 30 29  0  0  1  0            999 V2000
   25.7757   -5.7624    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.0613   -3.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3467   -8.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4888   -4.9374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6323   -6.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2033   -3.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7757   -7.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0613   -4.5249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.0613   -6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7757   -4.9374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.0613   -6.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3467   -4.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3482   -8.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6323   -4.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0626   -8.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3482   -9.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9178   -4.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0626   -7.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0626   -5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6337   -9.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3467   -7.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2033   -4.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7772   -6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7772   -6.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4902   -4.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0626   -4.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2047   -4.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3482   -4.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9192   -4.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6337   -4.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  8  2  1  6  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 25  1  1  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 26  1  0  0  0  0
 23 24  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002200

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SCC(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-MPWKMEBCSA-N

> <FORMULA>
C23H37NO5S

> <MOLECULAR_WEIGHT>
439.609

> <EXACT_MASS>
439.239243989

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
50.57814653378382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-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>
120.84999999999998

> <JCHEM_REFRACTIVITY>
127.61970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
leukotriene E4

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002200

> <GENERIC_NAME>
Leukotriene E4

> <SYNONYMS>
20-Hydroxy-leukotriene E4; 20-OH-Leukotriene E4; LTE4; [5S-[5R*,6S*(S*),7E,9E,11Z,14Z]]- 6-[(2-amino-2-carboxyethyl)thio]-5-hydroxy-7,9,11,14-Eicosatetraenoate; [5S-[5R*,6S*(S*),7E,9E,11Z,14Z]]- 6-[(2-amino-2-carboxyethyl)thio]-5-hydroxy-7,9,11,14-Eicosatetraenoic acid

$$$$