Mrv0541 02251208072D          

 25 24  0  0  1  0            999 V2000
   10.8748  -11.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6998  -11.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1123  -12.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9373  -12.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3498  -11.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1748  -11.3878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5873  -10.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5873  -12.1022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4123  -12.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1748  -12.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3498  -12.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9373  -13.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1123  -13.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6998  -14.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8748  -14.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4623  -13.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6373  -13.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2248  -12.8167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3998  -12.8167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6373  -12.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2248  -11.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6373  -10.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2248   -9.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6373   -9.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3998   -9.9588    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  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM040959

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O5/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/h3-10,12,15,17-19,21-23H,2,11,13-14,16H2,1H3,(H,24,25)/b6-4-,7-5+,8-3-,12-9+,15-10+/t17-,18+,19+/m0/s1

> <INCHI_KEY>
VLLDKSJDBRLUOY-XIFXWWOOSA-N

> <FORMULA>
C20H30O5

> <MOLECULAR_WEIGHT>
350.4492

> <EXACT_MASS>
350.20932407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.957342772537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R,6E,8Z,10E,12E,14R,15R,17Z)-5,14,15-trihydroxyicosa-6,8,10,12,17-pentaenoic acid

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
2.688723413333333

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.63192684397179

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.646344730749973

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5455178992223586

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
105.46309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,6E,8Z,10E,12E,14R,15R,17Z)-5,14,15-trihydroxyicosa-6,8,10,12,17-pentaenoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
15-Epi-lipoxin B5

$$$$