HMDB0013207      
  Mrv1652303081900382D          

 28 27  0  0  0  0            999 V2000
 9995.879710001.0029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.593810000.5896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.307910001.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.022010000.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.736110001.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.450210000.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.164210001.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.878310000.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.593310001.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.307010000.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.020610001.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.845710001.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.561510000.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.275210001.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.988710000.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.702510001.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.418210000.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.131910001.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.307910001.8274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.879710001.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.165610002.2379    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
 9994.447310001.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.165610003.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.312510002.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.173910000.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1739 9999.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8880 9999.3415    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 9994.4598 9999.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  6  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  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  2  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  CHG  2  21   1  27  -1
M  END
> <DATABASE_ID>
HMDB0013207

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H](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/h10-11,21H,5-9,12-20H2,1-4H3/b11-10-/t21-/m1/s1

> <INCHI_KEY>
JFAGPSOZZSTLRF-KUFMOJEASA-N

> <FORMULA>
C23H43NO4

> <MOLECULAR_WEIGHT>
397.6

> <EXACT_MASS>
397.319208869

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
48.8332856600807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-[(9Z)-hexadec-9-enoyloxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
1.6716261975282545

> <ALOGPS_LOGS>
-7.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.216763902737658

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0571868920224

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
138.1933

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.72e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-[(9Z)-hexadec-9-enoyloxy]-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0013207

> <GENERIC_NAME>
9-Hexadecenoylcarnitine

> <SYNONYMS>
Hexadecenoyl-L-carnitine

$$$$
