Mrv1572004261605192D          

 32 31  0  0  0  0            999 V2000
   -6.0987    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697   -1.0461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    0.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118   -1.8711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    0.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25  6  1  0  0  0  0
 26  7  1  0  0  0  0
 27  9  1  0  0  0  0
 28 10  1  0  0  0  0
 29 12  1  0  0  0  0
 30 13  1  0  0  0  0
 31 15  1  0  0  0  0
 32 16  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002226

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)/b7-6+,10-9+,13-12+,16-15+

> <INCHI_KEY>
TWSWSIQAPQLDBP-CGRWFSSPSA-N

> <FORMULA>
C22H36O2

> <MOLECULAR_WEIGHT>
332.528

> <EXACT_MASS>
332.271530399

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
41.58987076771652

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoic acid

> <ALOGPS_LOGP>
7.42

> <JCHEM_LOGP>
7.4763081410000005

> <ALOGPS_LOGS>
-6.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.955292438746737

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
109.15599999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.77e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adrenate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002226

> <GENERIC_NAME>
Adrenic acid

> <SYNONYMS>
7,10,13,16-Docosatetraenoate; 7,10,13,16-Docosatetraenoic acid; 7,10,13,16-Docosatetraenoic acid (VAN) Adrenate; 7,10,13,16-Docosatetraenoic acid (VAN) Adrenic acid; Adrenate

$$$$