Mrv1652310011601212D          

 35 34  0  0  0  0            999 V2000
    8.5224    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2217    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    5.3329    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
    8.5224    3.2704    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
    9.9513    3.2704    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
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 N   0  3  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    5.3329    0.0000 O   0  5  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
    8.5224    5.7454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    6.5704    0.0000 H   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  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  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
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 22  1  0  0  0  0
 26  2  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 23  1  0  0  0  0
 27 25  2  0  0  0  0
 28 25  1  0  0  0  0
 29 21  1  0  0  0  0
 29 24  1  0  0  0  0
 30  6  1  0  0  0  0
 31  7  1  0  0  0  0
 32  9  1  0  0  0  0
 33 10  1  0  0  0  0
 34 12  1  0  0  0  0
 35 13  1  0  0  0  0
M  CHG  2  26   1  28  -1
M  END
> <DATABASE_ID>
BMDB0006319

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H45NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-24(22-25(27)28)23-26(2,3)4/h6-7,9-10,12-13,24H,5,8,11,14-23H2,1-4H3/b7-6-,10-9-,13-12-

> <INCHI_KEY>
HGONUWXWPCQLTC-QNEBEIHSSA-N

> <FORMULA>
C25H45NO3

> <MOLECULAR_WEIGHT>
407.639

> <EXACT_MASS>
407.339944313

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
50.539285264899036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(9Z,12Z,15Z)-octadeca-9,12,15-trien-1-yloxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.217715810194921

> <ALOGPS_LOGS>
-7.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.464441007157292

> <JCHEM_PKA_STRONGEST_BASIC>
-4.193339542550367

> <JCHEM_POLAR_SURFACE_AREA>
49.36

> <JCHEM_REFRACTIVITY>
149.8739

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-linolenyl carnitine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006319

> <GENERIC_NAME>
Alpha-linolenyl carnitine

> <SYNONYMS>
alpha-linolenyl carnitine; Not Available

$$$$