Mrv1652301312018062D          

 27 26  0  0  1  0            999 V2000
   15.0423   -1.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5615   -1.0030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2276   -1.5150    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.4127   -1.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0984   -2.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3566   -0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3764   -1.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8956   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6000    0.2793    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.7105   -0.6199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8561    0.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7127    0.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4272    0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1417    0.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1417    1.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9982    0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9982   -0.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2837   -1.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5692   -0.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8548   -1.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -0.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4258   -1.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7114   -0.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9968   -1.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2824   -0.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5679   -1.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7127    1.4604    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
  7  2  1  0  0  0  0
  9  8  1  0  0  0  0
  8 10  2  0  0  0  0
  7  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  2  0  0  0  0
 16 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  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
 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 12  1  0  0  0  0
  2 11  1  6  0  0  0
M  CHG  2   3   1   9  -1
M  END
> <DATABASE_ID>
BMDB0063644

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H39NO5/c1-5-6-7-8-9-10-11-12-13-14-18(23)15-21(26)27-19(16-20(24)25)17-22(2,3)4/h12-13,18-19,23H,5-11,14-17H2,1-4H3/b13-12-/t18?,19-/m1/s1

> <INCHI_KEY>
CJMUXNONVZSQIX-ZDOLJLSUSA-N

> <FORMULA>
C21H39NO5

> <MOLECULAR_WEIGHT>
385.545

> <EXACT_MASS>
385.28282336

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
45.36896007603791

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-{[(5Z)-3-hydroxytetradec-5-enoyl]oxy}-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-0.44832219947174545

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.944515895505177

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.11961580225018

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8230690316042564

> <JCHEM_POLAR_SURFACE_AREA>
86.66000000000001

> <JCHEM_REFRACTIVITY>
130.5068

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-{[(5Z)-3-hydroxytetradec-5-enoyl]oxy}-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063644

> <GENERIC_NAME>
3-Hydroxy-cis-5-tetradecenoylcarnitine

$$$$