Mrv1652310011601232D          

 28 27  0  0  0  0            999 V2000
    5.3329    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    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
    3.9039    3.9039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    5.5539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    4.3164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    6.3789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.9039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    4.3164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    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  2  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  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21  3  1  0  0  0  0
 22  4  1  0  0  0  0
 23  6  1  0  0  0  0
 24  7  1  0  0  0  0
 25  9  1  0  0  0  0
 26 10  1  0  0  0  0
 27 12  1  0  0  0  0
 28 13  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006547

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+,13-12+

> <INCHI_KEY>
JIWBIWFOSCKQMA-GFRMADBLSA-N

> <FORMULA>
C18H28O2

> <MOLECULAR_WEIGHT>
276.42

> <EXACT_MASS>
276.208930142

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
34.1639703541224

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoic acid

> <ALOGPS_LOGP>
6.19

> <JCHEM_LOGP>
5.698033481

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.922492763245736

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
90.752

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006547

> <GENERIC_NAME>
Stearidonic acid

> <SYNONYMS>
6,9,12,15-octadecatetraenoate; 6,9,12,15-octadecatetraenoic acid; Stearidonic acid; stearidonic acid C18:4

$$$$