Mrv0541 02241223162D          

 27 26  0  0  1  0            999 V2000
   -0.1127    3.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828    2.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1573    2.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127    1.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274    0.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1573   -0.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -0.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274   -1.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675   -2.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -2.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476   -3.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177   -2.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877   -4.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979   -3.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679   -3.1046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379   -4.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481   -4.3519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2882   -4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983   -4.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384   -5.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4485   -5.2874    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3683   -6.2228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181   -3.5724    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7977   -3.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386   -3.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882   -2.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  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
  9  8  1  4  0  0  0
  9 10  2  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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 17  1  6  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
 21 23  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  CHG  2  22  -1  24   1
M  END
> <DATABASE_ID>
YMDB01533

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H39NO5/c1-5-6-7-8-9-10-11-12-13-14-18(23)17-21(26)27-19(22(2,3)4)15-16-20(24)25/h12-13,18-19,23H,5-11,14-17H2,1-4H3/t18?,19-/m0/s1

> <INCHI_KEY>
BCZXLGKYFZTAJX-GGYWPGCISA-N

> <FORMULA>
C21H39NO5

> <MOLECULAR_WEIGHT>
385.5381

> <EXACT_MASS>
385.282823363

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.7602995819641

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-[(3-hydroxytetradec-5-enoyl)oxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-0.12225146013841426

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.944218508076123

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.099644577566563

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8231988266153163

> <JCHEM_POLAR_SURFACE_AREA>
86.66

> <JCHEM_REFRACTIVITY>
130.43959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-[(3-hydroxytetradec-5-enoyl)oxy]-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB01533

> <GENERIC_NAME>
L-Palmitoylcarnitine

$$$$