Mrv0541 02231219562D          

 25 24  0  0  1  0            999 V2000
   22.8653  -10.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5797  -12.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8666  -14.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2928  -11.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0073  -10.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8653  -11.5874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1507  -11.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2956  -15.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4363  -11.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2956  -14.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0101  -15.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5797  -11.9999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.5812  -14.0624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.0101  -16.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7218  -11.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2942  -11.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7246  -16.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5812  -13.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0073  -11.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0087  -11.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8666  -12.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7232  -11.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8666  -11.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4377  -11.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1522  -11.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
 12  2  1  1  0  0  0
 13  3  1  6  0  0  0
  4 19  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004385

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1

> <INCHI_KEY>
IXAQOQZEOGMIQS-SSQFXEBMSA-N

> <FORMULA>
C20H32O5

> <MOLECULAR_WEIGHT>
352.4651

> <EXACT_MASS>
352.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.536298981291516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
3.0506450699999985

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.658863253317975

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.475339418208748

> <JCHEM_PKA_STRONGEST_BASIC>
-1.575973533829957

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
104.3465

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lipoxin A4

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004385

> <GENERIC_NAME>
Lipoxin A4

> <SYNONYMS>
(7E,9E,11Z,13E)-(5S,6R,15S)-5,6,15-Trihydroxyicosa-7,9,11,13-tetraenoate; (7E,9E,11Z,13E)-(5S,6R,15S)-5,6,15-Trihydroxyicosa-7,9,11,13-tetraenoic acid; 5S,6R,15S-Trihydroxy-7E,9E,11Z,13E-eicosatetraenoate; 5S,6R,15S-Trihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid; 5S,6R-LipoxinA4; LXA4

$$$$