Mrv0541 02231219302D          

 30 29  0  0  1  0            999 V2000
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   23.0347  -12.7408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4622  -13.9783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1767  -12.7408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3201  -17.2784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6057  -16.0408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7491  -16.4533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0347  -13.5658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.3201  -13.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4650  -16.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7491  -13.9783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.4650  -17.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7506  -16.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.1795  -17.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.0360  -13.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0002355

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCC\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(O)=O)[C@@H](O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H39NO5S/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/h9-13,16,19-21,25H,2-8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1

> <INCHI_KEY>
KRTWHKZMWCZCIK-VRZYSOTLSA-N

> <FORMULA>
C23H39NO5S

> <MOLECULAR_WEIGHT>
441.624

> <EXACT_MASS>
441.254894053

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
52.53943832159875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,6R,7E,9E,11Z)-6-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-5-hydroxyicosa-7,9,11-trienoic acid

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
2.3830010095114944

> <ALOGPS_LOGS>
-5.44

> <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>
126.50309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
leukotriene E3

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002355

> <GENERIC_NAME>
Leukotriene E3

> <SYNONYMS>
(5S,6R,7E,9E,11Z)-6-[[(2R)-2-amino-2-carboxyethyl]thio]-5-hydroxy-7,9,11-Eicosatrienoate; (5S,6R,7E,9E,11Z)-6-[[(2R)-2-amino-2-carboxyethyl]thio]-5-hydroxy-7,9,11-Eicosatrienoic acid; 14,15-Dihydro-LTE4; [5S-[5R*,6S*(S*),7E,9E,11Z]]-6-[(2-amino-2-carboxyethyl)thio]-5-hydroxy-7,9,11-Eicosatrienoate; [5S-[5R*,6S*(S*),7E,9E,11Z]]-6-[(2-amino-2-carboxyethyl)thio]-5-hydroxy-7,9,11-Eicosatrienoic acid

$$$$