Mrv0541 02231219512D          

 26 25  0  0  1  0            999 V2000
   24.1444  -23.9929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7153  -21.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574  -23.9929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1429  -22.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5720  -21.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2864  -21.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5720  -22.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8588  -24.4054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.8588  -25.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2864  -20.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7153  -20.6928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0009  -20.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1444  -25.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5733  -23.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574  -23.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1444  -26.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8588  -26.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4299  -20.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5733  -23.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5733  -21.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1444  -20.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2878  -22.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8588  -27.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2878  -21.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5733  -20.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8588  -20.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
 11  2  1  1  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 13 16  2  0  0  0  0
 14 19  2  0  0  0  0
 16 17  1  0  0  0  0
 17 23  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 24  2  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004038

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O4/c1-2-3-10-15-20(23)16-11-7-5-4-6-8-12-17-21(24)18-13-9-14-19-22(25)26/h3,5-8,10-13,16-18,20-21,23-24H,2,4,9,14-15,19H2,1H3,(H,25,26)/b7-5-,8-6-,10-3-,16-11+,17-12+,18-13-/t20-,21+/m0/s1

> <INCHI_KEY>
JBRPFYYLEQERPG-XTIXYJHRSA-N

> <FORMULA>
C22H32O4

> <MOLECULAR_WEIGHT>
360.4871

> <EXACT_MASS>
360.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.131540171002776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,7S,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoic acid

> <ALOGPS_LOGP>
5.00

> <JCHEM_LOGP>
4.446750153666667

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.012156618143525

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.646220541513637

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4355798593966038

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
114.26620000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
resolvin D5

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004038

> <GENERIC_NAME>
Resolvin D5

> <SYNONYMS>
7S,17S-dihydroxy-docosa-5Z,8E,10Z,13Z,15E,19Z-hexaenoate; 7S,17S-dihydroxy-docosa-5Z,8E,10Z,13Z,15E,19Z-hexaenoic acid; RvD5

$$$$