Mrv1652301312018062D          

 29 28  0  0  1  0            999 V2000
   14.2721   -3.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9866   -3.1401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5576   -3.1401    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.8432   -2.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1451   -3.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9701   -2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7011   -3.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4156   -3.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4156   -2.3151    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.1301   -3.5526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9927   -2.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2757   -2.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9901   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7046   -2.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4191   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1336   -2.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8480   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5625   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2770   -2.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9914   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7059   -2.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4204   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1348   -2.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8493   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5638   -2.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2782   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2782   -0.7759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8493   -0.7759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  9  8  1  0  0  0  0
  8 10  2  0  0  0  0
  7  8  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 11  1  0  0  0  0
 27 28  2  0  0  0  0
 29 25  1  0  0  0  0
  2 11  1  1  0  0  0
M  CHG  2   3   1   9  -1
M  END
> <DATABASE_ID>
BMDB0063645

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC\C=C/CCCCCC(O)CC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H43NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(25)17-23(28)29-21(18-22(26)27)19-24(2,3)4/h10-11,20-21,25H,5-9,12-19H2,1-4H3/b11-10-/t20?,21-/m0/s1

> <INCHI_KEY>
XIOFWXBRLXTMQD-RPZXQYRRSA-N

> <FORMULA>
C23H43NO5

> <MOLECULAR_WEIGHT>
413.599

> <EXACT_MASS>
413.314123489

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
49.003365278994735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-{[(9Z)-3-hydroxyhexadec-9-enoyl]oxy}-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
0.440815130528254

> <ALOGPS_LOGS>
-6.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.000091590500713

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.102434316471337

> <JCHEM_PKA_STRONGEST_BASIC>
-2.79876022260677

> <JCHEM_POLAR_SURFACE_AREA>
86.66000000000001

> <JCHEM_REFRACTIVITY>
139.70880000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-{[(9Z)-3-hydroxyhexadec-9-enoyl]oxy}-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063645

> <GENERIC_NAME>
3-Hydroxy-9-hexadecenoylcarnitine

$$$$