Mrv1652303202017022D          

 30 29  0  0  0  0            999 V2000
 9993.8988 9999.7907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9994.6128 9999.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.898810000.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.1931 9999.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3268 9999.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.184810001.0255    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
 9993.1931 9998.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0408 9999.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.326810000.6151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.466910000.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.184810001.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.331810001.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.9071 9998.1295    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 9992.4791 9998.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7549 9999.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4689 9999.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1829 9999.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8969 9999.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6109 9999.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3253 9999.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0389 9999.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.8638 9999.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.5795 9999.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.2931 9999.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.1181 9999.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.8316 9999.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.5452 9999.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.2588 9999.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.9745 9999.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.6881 9999.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  CHG  2   6   1  13  -1
M  END
> <DATABASE_ID>
BMDB0006469

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H45NO4/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/h9-10,12-13,23H,5-8,11,14-22H2,1-4H3/b10-9-,13-12-/t23-/m1/s1

> <INCHI_KEY>
MJLXQSQYKZWZCB-DQFWFXSYSA-N

> <FORMULA>
C25H45NO4

> <MOLECULAR_WEIGHT>
423.6291

> <EXACT_MASS>
423.334858933

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
51.76996122414735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
2.1988418708615876

> <ALOGPS_LOGS>
-7.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.216763902737658

> <JCHEM_PKA_STRONGEST_BASIC>
-7.057186892022398

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
148.5119

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.62e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
linoleoylcarnitine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006469

> <GENERIC_NAME>
Linoleyl carnitine

> <SYNONYMS>
3-carboxy-N,N,N-trimethyl-2-[(1-oxo-9,12-octadecadienyl)oxy]-1-Propanaminium; 3-carboxy-N,N,N-trimethyl-2-[[(9Z,12Z)-1-oxo-9,12-octadecadienyl]oxy]-1-Propanaminium; 9,12-octadecadienoylcarnitine; 9,12-octadecadienylcarnitine; alpha-Linoleoylcarnitine; Decadienylcarnitine; Linoleic acid carnitine; Linoleoyl carnitine

$$$$