Mrv0541 02231220412D          

 34 33  0  0  0  0            999 V2000
   10.9884   -7.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7041   -7.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1354   -6.2969    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.2728   -7.1219    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9884   -8.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4197   -7.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1354   -7.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4197   -8.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9604   -6.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3104   -6.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1354   -5.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3929   -8.1761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6900   -9.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8830   -9.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257  -18.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5662  -11.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1946  -17.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6972  -12.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5115  -15.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3804  -14.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708  -19.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9449   -8.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6281  -10.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327  -18.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8211  -10.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877  -17.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7591  -11.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4496  -16.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5042  -12.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565  -16.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4423  -13.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3184  -15.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353  -13.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5734  -14.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  9  3  1  0  0  0  0
 10  3  1  0  0  0  0
 11  3  1  0  0  0  0
  7  6  1  0  0  0  0
  6  8  1  0  0  0  0
 12 22  2  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 21  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 27  1  0  0  0  0
 17 26  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 31  1  0  0  0  0
 19 30  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
  8 22  1  0  0  0  0
M  CHG  2   3   1   4  -1
M  END
> <DATABASE_ID>
BMDB0006510

> <DATABASE_NAME>
bmdb

> <SMILES>
CC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22,27H,5,8,11,14,17,20,23-26H2,1-4H3/b7-6+,10-9+,13-12+,16-15+,19-18+,22-21+

> <INCHI_KEY>
WLLMYDQRCSWAST-BUHCESQUSA-N

> <FORMULA>
C29H45NO4

> <MOLECULAR_WEIGHT>
471.6719

> <EXACT_MASS>
471.334858933

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
56.80138488644386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyloxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.52942990419492

> <ALOGPS_LOGS>
-7.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.171787623733597

> <JCHEM_PKA_STRONGEST_BASIC>
-7.060601290824143

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
171.38230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cervonyl carnitine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006510

> <GENERIC_NAME>
Cervonyl carnitine

$$$$