Mrv1652310011601212D          

 35 34  0  0  0  0            999 V2000
   -1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    3.9039    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -2.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -3.1086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -3.1086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.0461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    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  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  2  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  9  1  0  0  0  0
 31 10  1  0  0  0  0
 32 12  1  0  0  0  0
 33 13  1  0  0  0  0
 34 15  1  0  0  0  0
 35 16  1  0  0  0  0
M  CHG  2  26   1  28  -1
M  END
> <DATABASE_ID>
BMDB0006318

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCOC(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/h9-10,12-13,15-16,24H,5-8,11,14,17-23H2,1-4H3/b10-9-,13-12-,16-15-

> <INCHI_KEY>
ZAYZMIKTJIVRPM-YOILPLPUSA-N

> <FORMULA>
C25H45NO3

> <MOLECULAR_WEIGHT>
407.639

> <EXACT_MASS>
407.339944313

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
50.398996207253965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(6Z,9Z,12Z)-octadeca-6,9,12-trien-1-yloxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.217715810194921

> <ALOGPS_LOGS>
-7.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.509315979889184

> <JCHEM_PKA_STRONGEST_BASIC>
-4.193339551925793

> <JCHEM_POLAR_SURFACE_AREA>
49.36

> <JCHEM_REFRACTIVITY>
149.8739

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gamma-linolenyl carnitine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006318

> <GENERIC_NAME>
Gamma-linolenyl carnitine

> <SYNONYMS>
gamma-linolenyl carnitine; Not Available

$$$$