Mrv1652305271900292D          

 30 29  0  0  0  0            999 V2000
 9995.506510001.3131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.220610000.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.934710001.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.648810000.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.362810001.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.076910000.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.790910001.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.505010000.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.219110001.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.932510000.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.648410001.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.362210000.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.077910001.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.791610000.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.505310001.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.219010000.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.934710001.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.648410000.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.362010001.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.075810000.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.934710002.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.506510002.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.792410002.5481    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
 9994.074110002.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.792410003.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.939010003.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.798610000.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.798610000.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5147 9999.6517    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 9994.0864 9999.6517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  6  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  CHG  2  23   1  29  -1
M  END
> <DATABASE_ID>
BMDB0000848

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H49NO4/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/h23H,5-22H2,1-4H3/t23-/m1/s1

> <INCHI_KEY>
FNPHNLNTJNMAEE-HSZRJFAPSA-N

> <FORMULA>
C25H49NO4

> <MOLECULAR_WEIGHT>
427.67

> <EXACT_MASS>
427.366159062

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
54.70027801292885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.9226851841949206

> <ALOGPS_LOGS>
-7.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.216763902737658

> <JCHEM_PKA_STRONGEST_BASIC>
-7.057186892022335

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
146.27870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
stearoylcarnitine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000848

> <GENERIC_NAME>
Stearoylcarnitine

> <SYNONYMS>
(-)-Stearoylcarnitine; (R)-3-carboxy-N,N,N-trimethyl-2-[(1-oxooctadecyl)oxy]-1-Propanaminium inner salt; (R)-Stearoylcarnitine; L-(3-carboxy-2-hydroxypropyl)trimethyl-Ammonium stearate hydroxide inner salt; L-Stearic acid ester with (3-carboxy-2-hydroxypropyl)trimethylammonium hydroxide inner salt; L-Stearoylcarnitine; Stearoyl-L-carnitine; Stearoylcarnitine

$$$$