5280383
  Mrv0541 02231219042D          

 23 23  0  0  1  0            999 V2000
    7.5069   -1.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4918   -2.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7774   -1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9194   -2.0130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0944   -2.0130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6339   -2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3484   -2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0629   -2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7774   -2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  5  8  1  6  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00264

> <DATABASE_NAME>
YMDB

> <SMILES>
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-13,15,18-19H,2-5,8,14,16-17H2,1H3,(H,21,22)/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1

> <INCHI_KEY>
UFPQIRYSPUYQHK-WAQVJNLQSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.4504

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.95354796119527

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-tetradeca-1,3,5,8-tetraen-1-yl]oxiran-2-yl]butanoic acid

> <ALOGPS_LOGP>
6.04

> <JCHEM_LOGP>
5.443159709333332

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.491353902247431

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2325255672362525

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
99.32090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.24e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
leukotriene A4

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00264

> <GENERIC_NAME>
leukotriene A4

> <SYNONYMS>
(5S,6S,7E,9E,11Z,14Z)-5,6-Epoxyicosa-7,9,11,14-tetraenoate; (7E,9E,11Z,14Z)-(5S,6S)-5,6-Epoxyeicosa-7,9,11,14-tetraenoate; (7E,9E,11Z,14Z)-(5S,6S)-5,6-Epoxyeicosa-7,9,11,14-tetraenoic acid; (7e,9e,11z,14z)-(5s,6s)-5,6-epoxyicosa-7,9,11,14-tetr; (7E,9E,11Z,14Z)-(5S,6S)-5,6-Epoxyicosa-7,9,11,14-tetraenoate; 5(S)-5,6-oxido-7,9-trans-11,14-cis-eicosatetraenoic acid; 5S,6S-epoxy-7E,9E,11Z,14Z-eicosatetraenoate; 5S,6S-epoxy-7E,9E,11Z,14Z-eicosatetraenoic acid; 5S,6S-leukotriene A4; Leukotriene A4; Oxiranebutanoic acid, 3-(1,3,5,8-tetradecatetraenyl)-, (2S-(2alpha,3beta(1E,3Z,5Z,8Z)))-

$$$$