Mrv1572004261606502D          

 31 30  0  0  0  0            999 V2000
    3.3296    8.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8881    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0631    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.6177    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    6.0474    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    5.2224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  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  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 22  1  0  0  0  0
 26  2  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 23  1  0  0  0  0
 27 25  2  0  0  0  0
 28 25  1  0  0  0  0
 29 21  1  0  0  0  0
 29 24  1  0  0  0  0
 30 10  1  0  0  0  0
 31 11  1  0  0  0  0
M  CHG  2  26   1  28  -1
M  END
> <DATABASE_ID>
BMDB0006351

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CCCCCC)=C(\[H])CCCCCCCCCCOC(CC([O-])=O)C[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H49NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-24(22-25(27)28)23-26(2,3)4/h10-11,24H,5-9,12-23H2,1-4H3/b11-10+

> <INCHI_KEY>
FYTSXCMSQVVSOE-ZHACJKMWSA-N

> <FORMULA>
C25H49NO3

> <MOLECULAR_WEIGHT>
411.671

> <EXACT_MASS>
411.371244442

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
53.68439222753888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(11E)-octadec-11-en-1-yloxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
2.941559123528255

> <ALOGPS_LOGS>
-7.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.464441007157292

> <JCHEM_PKA_STRONGEST_BASIC>
-4.193339542550367

> <JCHEM_POLAR_SURFACE_AREA>
49.36

> <JCHEM_REFRACTIVITY>
147.64069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.25e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vaccenyl carnitine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006351

> <GENERIC_NAME>
Vaccenyl carnitine

> <SYNONYMS>
R-(11Z-octadecenoyl)-carnitine

$$$$