Mrv1652310011601222D          

 45 44  0  0  1  0            999 V2000
   -0.1127    3.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3895    5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4235    4.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7353    6.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    2.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476    3.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877    4.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    3.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379    4.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481    4.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780    2.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481    2.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5582    2.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8283    1.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384    1.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1785    1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9886    1.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287    2.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2587    2.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6089    3.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8789    2.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6891    2.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2292    3.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4190    5.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7692    5.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2292    5.2874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1490    6.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9591    3.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5794    5.7551    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.3388    6.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6891    6.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1490    4.0401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4992    4.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679    3.1046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2080    1.5455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882    0.6101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9084    0.2982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2587    0.7660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3388    2.0133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287    4.3519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4190    3.2605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9591    6.0669    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  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 29 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 27  1  0  0  0  0
 31 26  1  0  0  0  0
 32  2  1  0  0  0  0
 32  3  1  0  0  0  0
 32  4  1  0  0  0  0
 32 28  1  0  0  0  0
 33 30  2  0  0  0  0
 34 30  1  0  0  0  0
 35 31  2  0  0  0  0
 29 36  1  1  0  0  0
 36 31  1  0  0  0  0
 37 13  1  0  0  0  0
 38 14  1  0  0  0  0
 39 16  1  0  0  0  0
 40 17  1  0  0  0  0
 41 19  1  0  0  0  0
 42 20  1  0  0  0  0
 43 22  1  0  0  0  0
 44 23  1  0  0  0  0
 29 45  1  1  0  0  0
M  CHG  1  32   1
M  END
> <DATABASE_ID>
BMDB0006455

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H53NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31(35)36-29(27-30(33)34)28-32(2,3)4/h13-14,16-17,19-20,22-23,29H,5-12,15,18,21,24-28H2,1-4H3/p+1/b14-13-,17-16-,20-19-,23-22-/t29-/m1/s1

> <INCHI_KEY>
HIVCWXCOIPSVAX-GPXCBCKXSA-O

> <FORMULA>
C31H54NO4

> <MOLECULAR_WEIGHT>
504.775

> <EXACT_MASS>
504.404735643

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
62.34489268970336

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-carboxy-2-[(5Z,8Z,11Z,14Z)-tetracosa-5,8,11,14-tetraenoyloxy]propyl]trimethylazanium

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
4.142410547528254

> <ALOGPS_LOGS>
-7.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.235690941127461

> <JCHEM_PKA_STRONGEST_BASIC>
-7.057304580705536

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
167.51400000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C20:4(n-6) carnitine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006455

> <GENERIC_NAME>
Arachidonyl carnitine

> <SYNONYMS>
Arachidonyl carnitine; C20:4(n-6) carnitine

$$$$