Mrv0541 02231220212D          

 25 24  0  0  1  0            999 V2000
   10.2213  -16.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3963  -16.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9838  -16.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3963  -18.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9838  -17.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2213  -18.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1588  -17.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1588  -16.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6338  -17.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7463  -16.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8713  -15.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4588  -17.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4588  -16.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7463  -15.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9213  -16.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4588  -14.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8713  -16.7552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9213  -15.3262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5088  -16.0407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8713  -13.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6963  -16.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5088  -14.6117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6838  -16.0407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6963  -13.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4588  -13.1828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  6  0  0  0
 18 22  1  1  0  0  0
 18 19  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0005082

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O5/c1-2-3-8-14-18(22)19(23)15-10-7-5-4-6-9-12-17(21)13-11-16-20(24)25/h4-7,9-10,12,15,17-19,21-23H,2-3,8,11,13-14,16H2,1H3,(H,24,25)/b6-4-,7-5+,12-9+,15-10+/t17-,18+,19-/m1/s1

> <INCHI_KEY>
UXVRTOKOJOMENI-WLPVFMORSA-N

> <FORMULA>
C20H32O5

> <MOLECULAR_WEIGHT>
352.4651

> <EXACT_MASS>
352.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.221743560171845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,6E,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoic acid

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
3.0506450699999985

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.658633405132488

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6463447307767485

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5455178992223582

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
104.34649999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lipoxin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005082

> <GENERIC_NAME>
Lipoxin B4

> <SYNONYMS>
(5S,6E,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoate; (5S,6E,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoic acid; (6E,8Z,10E,12E)-(5S,14R,15S)-Trihydroxyicosa-6,8,10,12-tetraenoate; (6E,8Z,10E,12E)-(5S,14R,15S)-Trihydroxyicosa-6,8,10,12-tetraenoic acid; 15-epi-lipoxin B4; 15-epi-LXB(4); 5S,14R,15S-trihydroxy-6E,8Z,10E,12E-Eicosatetraenoate; 5S,14R,15S-trihydroxy-6E,8Z,10E,12E-Eicosatetraenoic acid; LXB4

$$$$