Mrv1652311141918182D          

 26 25  0  0  0  0            999 V2000
 9995.3919 9999.7907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.1059 9999.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8199 9999.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5339 9999.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2479 9999.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9619 9999.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6759 9999.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3908 9999.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.1044 9999.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.8180 9999.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.819910000.6151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.391910000.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.677910001.0255    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
 9993.959810000.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.677910001.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.824910001.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6862 9999.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6862 9998.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.4002 9998.1295    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 9993.9722 9998.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.5330 9999.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.2469 9999.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.9619 9999.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.6758 9999.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.3909 9999.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.1048 9999.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  6  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 10 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
M  CHG  2  13   1  19  -1
M  END
> <DATABASE_ID>
BMDB0005066

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h19H,5-18H2,1-4H3/t19-/m1/s1

> <INCHI_KEY>
PSHXNVGSVNEJBD-LJQANCHMSA-N

> <FORMULA>
C21H41NO4

> <MOLECULAR_WEIGHT>
371.5545

> <EXACT_MASS>
371.303558805

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
46.0552903900023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-(tetradecanoyloxy)-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
1.1444105241949205

> <ALOGPS_LOGS>
-7.40

> <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>
127.87469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-(tetradecanoyloxy)-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005066

> <GENERIC_NAME>
Tetradecanoylcarnitine

> <SYNONYMS>
(-)-Myristoylcarnitine; (-)-Tetradecanoylcarnitine; (R)-Tetradecanoylcarnitine; L-Myristoylcarnitine; Myristoyl-L-(-)-carnitine; Myristoyl-L-carnitine; Myristoylcarnitine; Tetradecanoyl-L-carnitine

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