Mrv1652307191923532D          

 30 29  0  0  1  0            999 V2000
   14.2911   -3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0056   -3.1591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5766   -3.1591    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.8622   -2.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1641   -3.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9891   -2.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0117   -2.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7201   -3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4346   -3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4346   -2.3341    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.1491   -3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512   -1.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8656   -2.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5801   -1.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2946   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0090   -1.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7236   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4380   -1.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1525   -1.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8670   -2.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5814   -1.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2959   -2.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0104   -1.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249   -2.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4394   -1.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1538   -2.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8683   -1.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5828   -2.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2972   -1.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2972   -0.9455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  8  2  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  2  0  0  0  0
  8  9  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  2  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  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
  7 29  1  0  0  0  0
  2  7  1  1  0  0  0
M  CHG  2   3   1  10  -1
M  END
> <DATABASE_ID>
BMDB0063647

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h10-11,23H,5-9,12-22H2,1-4H3/b11-10-/t23-/m0/s1

> <INCHI_KEY>
HOAMADDCQBUDDY-JCKUYFFHSA-N

> <FORMULA>
C25H47NO4

> <MOLECULAR_WEIGHT>
425.654

> <EXACT_MASS>
425.350508997

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
52.75402169895598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-[(11Z)-octadec-11-enoyloxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
2.5607635275282545

> <ALOGPS_LOGS>
-7.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.216763902737658

> <JCHEM_PKA_STRONGEST_BASIC>
-7.057186892022333

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
147.39530000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.48e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-[(11Z)-octadec-11-enoyloxy]-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063647

> <GENERIC_NAME>
2-Hydroxyhexadecanoylcarnitine

$$$$