HMDB0240646
  Mrv1652306022022212D          

 28 27  0  0  0  0            999 V2000
   -5.6397   -0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3530   -0.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0665   -0.2049    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -7.7818   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0665    0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9166    0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9271   -0.5997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2126   -0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2126    0.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4984   -0.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7842   -0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699   -0.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3557   -0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6416   -0.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0724   -0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7866   -0.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6118   -0.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402   -0.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8654   -0.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5796   -0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2938   -0.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1189   -0.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8331   -0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5474   -0.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2616   -0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9759   -0.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6900   -0.1873    0.0000 C   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  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  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  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  7  1  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
HMDB0240646

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H46NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(27)28-24-23-26(2,3)4/h9-10,12-13,15-16H,5-8,11,14,17-24H2,1-4H3/q+1/b10-9-,13-12-,16-15-

> <INCHI_KEY>
CPIZQONKXRTJBX-YOILPLPUSA-N

> <FORMULA>
C25H46NO2

> <MOLECULAR_WEIGHT>
392.647

> <EXACT_MASS>
392.352306145

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
50.49635965598922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]ethyl}trimethylazanium

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
2.951294429528254

> <ALOGPS_LOGS>
-7.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-7.04717449778305

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
137.53920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.13e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]ethyl}trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0240646

> <GENERIC_NAME>
Dihomo-gamma-linolenoylcholine

$$$$
