Mrv1652310061800272D          

 33 32  0  0  0  0            999 V2000
    7.8079    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2697    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9197    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.0329    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5224    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    5.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    4.0954    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.9513    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    6.5704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    5.7454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    4.5079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 18  1  0  0  0  0
 23 17  1  0  0  0  0
 24  2  1  0  0  0  0
 24  3  1  0  0  0  0
 24  4  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 22  2  0  0  0  0
 27 22  1  0  0  0  0
 28 23  2  0  0  0  0
 29 21  1  0  0  0  0
 29 23  1  0  0  0  0
 30  7  1  0  0  0  0
 31  8  1  0  0  0  0
 32 10  1  0  0  0  0
 33 11  1  0  0  0  0
M  CHG  2  24   1  27  -1
M  END
> <DATABASE_ID>
BMDB0062598

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H41NO5/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/h7-8,10-11,20-21,25H,5-6,9,12-19H2,1-4H3/b8-7-,11-10-

> <INCHI_KEY>
CPHHQDCIGLXPCO-NQLNTKRDSA-N

> <FORMULA>
C23H41NO5

> <MOLECULAR_WEIGHT>
411.583

> <EXACT_MASS>
411.298473424

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
47.77821544766043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(9Z,12Z)-3-hydroxyhexadeca-9,12-dienoyl]oxy}-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
0.07889347386158835

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.000091590500702

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.102434316471337

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7987602226067727

> <JCHEM_POLAR_SURFACE_AREA>
86.66000000000001

> <JCHEM_REFRACTIVITY>
140.8254

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(9Z,12Z)-3-hydroxyhexadeca-9,12-dienoyl]oxy}-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0062598

> <GENERIC_NAME>
(9Z,12Z)-3-Hydroxyhexadecadienoylcarnitine

$$$$