HMDB0013208
  Mrv1652303062020272D          

 24 23  0  0  0  0            999 V2000
 9997.661710000.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.376810000.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.091710000.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.806510000.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.521410000.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.236510000.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.952210000.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.665710000.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.381410000.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.206410000.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.922110000.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.635710000.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.351410000.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.067110000.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.780810000.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.496410000.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.944910000.5751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.230010000.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.515110000.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.800310000.9868    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
 9994.083110000.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.800310001.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.948110001.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.661710001.8113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  1 24  2  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
  8  9  1  0  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  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
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  CHG  1  20   1
M  END
> <DATABASE_ID>
HMDB0013208

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC\C=C/CCCCCCCC(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H42NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-20-19-22(2,3)4/h10-11H,5-9,12-20H2,1-4H3/q+1/b11-10-

> <INCHI_KEY>
KZSMYKYPFGHWQV-KHPPLWFESA-N

> <FORMULA>
C21H42NO2

> <MOLECULAR_WEIGHT>
340.571

> <EXACT_MASS>
340.321006017

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
44.84615740830952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-[(9Z)-hexadec-9-enoyloxy]ethyl}trimethylazanium

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
1.896863082861588

> <ALOGPS_LOGS>
-7.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-7.047174497735996

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
116.90199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-[(9Z)-hexadec-9-enoyloxy]ethyl}trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0013208

> <GENERIC_NAME>
9-Hexadecenoylcholine

$$$$
