Mrv1652301312018062D          

 29 28  0  0  0  0            999 V2000
10003.995910007.9523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.281610008.3657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.281610009.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.567210009.6011    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
10001.848810009.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.567210010.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.713710010.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.575510007.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.575510007.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.289610006.7038    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
10001.861110006.7038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.710210008.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.424510007.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.138810008.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.852910007.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.567310008.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.281610007.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.995310008.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.711310007.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.425210008.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.141110007.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.854910008.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.568810007.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.282710008.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.998610007.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.712610008.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.426510007.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.138810009.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.710210009.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  6  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 29  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  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
M  CHG  2   4   1  10  -1
M  END
> <DATABASE_ID>
BMDB0063646

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H45NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(25)17-23(28)29-21(18-22(26)27)19-24(2,3)4/h20-21,25H,5-19H2,1-4H3/t20?,21-/m1/s1

> <INCHI_KEY>
XKAZIAFZAQAHHG-BPGUCPLFSA-N

> <FORMULA>
C23H45NO5

> <MOLECULAR_WEIGHT>
415.615

> <EXACT_MASS>
415.329773553

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
50.99136136133673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-[(3-hydroxyhexadecanoyl)oxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.8027367871949209

> <ALOGPS_LOGS>
-6.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.000091801572765

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.102434316471337

> <JCHEM_PKA_STRONGEST_BASIC>
-2.798760130283852

> <JCHEM_POLAR_SURFACE_AREA>
86.66

> <JCHEM_REFRACTIVITY>
138.59220000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.46e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-[(3-hydroxyhexadecanoyl)oxy]-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063646

> <GENERIC_NAME>
3-Hydroxyhexadecanoylcarnitine

$$$$