HMDB0240585
  Mrv1652310301915482D          

 22 21  0  0  0  0            999 V2000
10001.070910004.0773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.785210003.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.499610004.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.213910003.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.928210004.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.643310003.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.466610003.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.180510004.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.896410003.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.612410004.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.326310003.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.040210004.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.499610004.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.070910004.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.356610005.3126    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
 9999.638210004.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.356610006.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.503010005.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.364910003.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.364910002.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.079010002.4154    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 9999.650610002.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  6  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  CHG  2  15   1  21  -1
M  END
> <DATABASE_ID>
HMDB0240585

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H31NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h9-10,15H,5-8,11-14H2,1-4H3/b10-9-/t15-/m1/s1

> <INCHI_KEY>
OQWOHRPOYAVIOK-FJVVXJACSA-N

> <FORMULA>
C17H31NO4

> <MOLECULAR_WEIGHT>
313.438

> <EXACT_MASS>
313.225308482

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
35.90732218025798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-[(4Z)-dec-4-enoyloxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-0.9957857924717463

> <ALOGPS_LOGS>
-6.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.171787623733597

> <JCHEM_PKA_STRONGEST_BASIC>
-7.060601276651934

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
110.58729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-[(4Z)-dec-4-enoyloxy]-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0240585

> <GENERIC_NAME>
cis-4-Decenoylcarnitine

$$$$
