Mrv0541 02231220402D          

 34 33  0  0  0  0            999 V2000
   15.6176  -27.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4087  -27.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5901  -29.6580    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.4254  -26.7990    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.0219  -28.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6038  -28.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3949  -28.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0080  -29.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3919  -29.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7913  -30.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7915  -29.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9672  -25.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2430  -25.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5329  -28.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5329  -28.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6756  -28.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2430  -28.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5346  -29.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3857  -28.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3857  -28.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3998  -29.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9672  -29.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6756  -25.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5346  -25.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8245  -29.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1082  -28.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8183  -28.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1098  -29.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1098  -27.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3998  -25.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8183  -25.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1098  -26.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8183  -26.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1082  -25.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  9  3  1  0  0  0  0
 10  3  1  0  0  0  0
 11  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 13 12  1  0  0  0  0
 23 12  2  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 15 14  2  0  0  0  0
 22 16  1  0  0  0  0
 21 16  2  0  0  0  0
 18 17  1  0  0  0  0
 22 17  1  0  0  0  0
 27 18  2  0  0  0  0
 20 19  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  2  0  0  0  0
 26 21  1  0  0  0  0
 30 23  1  0  0  0  0
 31 24  1  0  0  0  0
 26 25  1  0  0  0  0
 28 27  1  0  0  0  0
 32 29  1  0  0  0  0
 34 30  1  0  0  0  0
 33 31  2  0  0  0  0
 33 32  1  0  0  0  0
  8 14  1  0  0  0  0
M  CHG  2   3   1   4  -1
M  END
> <DATABASE_ID>
NP0087524

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h6-7,10-11,13-14,17-18,21-22,27H,5,8-9,12,15-16,19-20,23-26H2,1-4H3/b7-6+,11-10+,14-13+,18-17+,22-21+

> <INCHI_KEY>
AOSDFVDGMYPTHD-NQXOOMTHSA-N

> <FORMULA>
C29H47NO4

> <MOLECULAR_WEIGHT>
473.6878

> <EXACT_MASS>
473.350508997

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
57.57631039731991

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoyloxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.8913515608615867

> <ALOGPS_LOGS>
-7.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.171787623733597

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0606012766993995

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
170.2657

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clupanodonyl carnitine

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0087524

> <GENERIC_NAME>
Clupanodonyl carnitine

$$$$