Mrv0541 02231219472D          

 27 26  0  0  1  0            999 V2000
   20.6414  -10.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3560  -12.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6429  -13.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0690  -13.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4981  -13.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6414  -10.9135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.9270  -11.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3560  -11.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2125  -10.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0705  -10.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4981  -11.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4981  -12.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7835  -12.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7849  -11.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3573  -13.3885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.0719  -13.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0719  -14.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3573  -12.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4994  -10.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7864  -15.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7835  -13.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5008  -14.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6429  -12.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2139  -11.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2153  -15.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6429  -11.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9284  -10.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  2  8  1  0  0  0  0
 15  3  1  6  0  0  0
  4 21  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 21  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 18 23  2  0  0  0  0
 19 24  2  0  0  0  0
 20 22  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0003733

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19-21,23-25H,2,13-14,17-18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20?,21-/m0/s1

> <INCHI_KEY>
OIWTWACQMDFHJG-NJIQAZPPSA-N

> <FORMULA>
C22H32O5

> <MOLECULAR_WEIGHT>
376.4865

> <EXACT_MASS>
376.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.86094127930299

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z,7S,9E,11E,13Z,15E,17S,19Z)-7,8,17-trihydroxydocosa-4,9,11,13,15,19-hexaenoic acid

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
3.2159390866666664

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.6319268951837

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.471080694154153

> <JCHEM_PKA_STRONGEST_BASIC>
-1.608713521720667

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
115.78170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
resolvin D1

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0003733

> <GENERIC_NAME>
Resolvin D1

> <SYNONYMS>
7S,8,17S-trihydroxy-docosa-4Z,9E,11E,13Z,15E,19Z-hexaenoate; 7S,8,17S-trihydroxy-docosa-4Z,9E,11E,13Z,15E,19Z-hexaenoic acid; RvD1

$$$$