Mrv0541 02231220202D          

 24 23  0  0  1  0            999 V2000
   23.1534  -17.4609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5809  -17.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0114  -14.9859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5824  -14.9859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5824  -17.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5824  -16.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8679  -17.8734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.2968  -16.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8679  -18.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5809  -18.6985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8665  -19.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2968  -15.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1534  -19.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1520  -18.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2955  -19.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4375  -19.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4389  -18.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4375  -19.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0099  -18.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7244  -19.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7230  -20.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7230  -21.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4375  -21.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4375  -22.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
 10  2  1  1  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0005073

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h3-4,6-11,14-15,18-19,21-22H,2,5,12-13,16-17H2,1H3,(H,23,24)/b4-3-,8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1

> <INCHI_KEY>
BISQPGCQOHLHQK-HDNPQISLSA-N

> <FORMULA>
C20H30O4

> <MOLECULAR_WEIGHT>
334.4498

> <EXACT_MASS>
334.214409448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.28348735814384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,6Z,8E,10E,12R,14Z,17Z)-5,12-dihydroxyicosa-6,8,10,14,17-pentaenoic acid

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
3.7636270203333324

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.720813880416213

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6463449725912485

> <JCHEM_PKA_STRONGEST_BASIC>
-1.274938646611163

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
104.10160000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
leukotriene B5

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005073

> <GENERIC_NAME>
Leukotriene B5

> <SYNONYMS>
(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-6,8,10,14,17-Eicosapentaenoate; (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-6,8,10,14,17-Eicosapentaenoic acid; 5,12-DiHEPE; 5,12-dihydroxy-6E-LTB5; 5,12-dihydroxy-6trans-leukotriene B(5); LTB5

$$$$