Mrv0541 02251208212D          

 23 22  0  0  0  0            999 V2000
   13.2873   -4.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6998   -3.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5248   -3.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9373   -4.1504    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.6998   -4.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9373   -2.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4623   -4.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0498   -3.4360    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.7643   -3.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3353   -3.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6373   -2.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0498   -6.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4623   -5.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2873   -5.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6998   -6.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2248   -6.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8123   -7.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9873   -7.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5748   -7.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7498   -7.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3373   -8.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5123   -8.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0998   -9.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
  5 14  1  0  0  0  0
 15 14  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  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
M  CHG  2   4  -1   8   1
M  END
> <DATABASE_ID>
CHEM041179

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C18H35NO4/c1-5-6-7-8-9-10-11-12-13-18(22)23-16(14-17(20)21)15-19(2,3)4/h16H,5-15H2,1-4H3

> <INCHI_KEY>
FPUYBGZEWPJSDX-UHFFFAOYSA-N

> <FORMULA>
C18H35NO4

> <MOLECULAR_WEIGHT>
329.4748

> <EXACT_MASS>
329.256608613

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.72767205250106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(trimethylazaniumyl)-3-(undecanoyloxy)butanoate

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-0.1892954708050795

> <ALOGPS_LOGS>
-6.78

> <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>
114.07169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.34e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(trimethylammonio)-3-(undecanoyloxy)butanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Undecanoylcarnitine

$$$$