Mrv0541 02231220392D          

 30 29  0  0  0  0            999 V2000
    6.6208  -16.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3318  -15.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4732  -16.1463    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9098  -15.7437    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.6208  -16.9772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0470  -16.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7580  -15.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0513  -16.9772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8801  -15.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928  -16.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0664  -16.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6843  -17.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4379  -18.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8792  -26.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0393  -25.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6329  -26.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2017  -22.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5219  -20.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1154  -21.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9530  -24.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4356  -19.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7929  -25.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0168  -18.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1030  -19.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3618  -21.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6205  -23.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2755  -20.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5343  -23.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3003  -26.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0540  -26.5849    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  2  0  0  0  0
 23 12  1  0  0  0  0
 22 14  1  0  0  0  0
 16 14  2  0  0  0  0
 20 15  2  0  0  0  0
 22 15  1  0  0  0  0
 29 16  1  0  0  0  0
 19 17  2  0  0  0  0
 28 17  1  0  0  0  0
 21 18  2  0  0  0  0
 27 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 24 21  1  0  0  0  0
 24 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 30 29  1  0  0  0  0
  8 12  1  0  0  0  0
M  CHG  2   3   1   4  -1
M  END
> <DATABASE_ID>
BMDB0006463

> <DATABASE_NAME>
bmdb

> <SMILES>
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/C25H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h6-7,9-10,13-14,17-18,23H,5,8,11-12,15-16,19-22H2,1-4H3/b7-6-,10-9-,14-13-,18-17-

> <INCHI_KEY>
UQCYGYDOQKYSDD-IIWKRHCOSA-N

> <FORMULA>
C25H41NO4

> <MOLECULAR_WEIGHT>
419.5973

> <EXACT_MASS>
419.303558805

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
48.0814918210863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4Z,8Z,12Z,15Z)-octadeca-4,8,12,15-tetraenoyloxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
1.474998557528254

> <ALOGPS_LOGS>
-7.32

> <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>
150.74510000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
stearidonyl carnitine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006463

> <GENERIC_NAME>
Stearidonyl carnitine

$$$$