Untitled Document-5
  Mrv1652303132023272D          

 28 27  0  0  0  0            999 V2000
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    3.2151    1.8563    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9296    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3585    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    0.2062    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.7875   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7875   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  8 11  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 28  2  0  0  0  0
  1 12  1  0  0  0  0
M  CHG  2   2  -1   8   1
M  END
> <DATABASE_ID>
BMDB0006317

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h17-18,21H,5-16,19-20H2,1-4H3/b18-17+

> <INCHI_KEY>
SOYNLLDADLOGAM-ISLYRVAYSA-N

> <FORMULA>
C23H43NO4

> <MOLECULAR_WEIGHT>
397.5918

> <EXACT_MASS>
397.319208869

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
49.16788998383875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2E)-hexadec-2-enoyloxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
2.2647046771949206

> <ALOGPS_LOGS>
-7.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.171784931901458

> <JCHEM_PKA_STRONGEST_BASIC>
-6.812938595726752

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
138.17000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.49e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2E)-hexadec-2-enoyloxy]-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006317

> <GENERIC_NAME>
trans-Hexadec-2-enoyl carnitine

> <SYNONYMS>
(2E)-Hexadecenoyl-carnitine; trans-2-Hexadecenoyl-carnitine

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