Mrv1652302121819302D          

 31 30  0  0  0  0            999 V2000
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10010.417710004.8904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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10011.846810004.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10013.275910004.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.991410005.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10013.275910004.0649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.417710004.0649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10009.702010006.1276    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10010.417710006.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.417710007.3676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 9999.471410005.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM040984

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H37NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,19-21,25-26H,1,6,8,10,12-14,16-18,24H2,(H,27,28)(H,29,30)/b4-2-,5-3-,9-7+,15-11+/t19-,20-,21+/m0/s1

> <INCHI_KEY>
BJRMBXPQAMDCMG-CMJQBAFXSA-N

> <FORMULA>
C23H37NO6S

> <MOLECULAR_WEIGHT>
455.61

> <EXACT_MASS>
455.234159089

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
51.908571079803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-5,20-dihydroxyicosa-7,9,11,14-tetraenoic acid

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
0.5843965106519243

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.456034343879344

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3851479119362895

> <JCHEM_PKA_STRONGEST_BASIC>
9.130042934246712

> <JCHEM_POLAR_SURFACE_AREA>
141.08

> <JCHEM_REFRACTIVITY>
129.54840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
20-hydroxy-LTE4

> <JCHEM_VEBER_RULE>
0

> <NAME>
20-Hydroxy-leukotriene E4

> <CAS>
111844-33-8

$$$$