Mrv1652303312120542D          

 29 28  0  0  0  0            999 V2000
    6.5191    3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    3.7638    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    6.6513    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.6461    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8211    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 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  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  CHG  2   3  -1  26   1
M  END
> <DATABASE_ID>
HMDB0241427

> <DATABASE_NAME>
hmdb

> <SMILES>
C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCC(O)CCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H39NO7/c1-22(2,3)16-18(15-20(26)27)29-21(28)14-10-12-17(23)11-8-6-4-5-7-9-13-19(24)25/h17-18,23H,4-16H2,1-3H3,(H-,24,25,26,27)

> <INCHI_KEY>
FNGJLSNEWYFWKZ-UHFFFAOYSA-N

> <FORMULA>
C21H39NO7

> <MOLECULAR_WEIGHT>
417.543

> <EXACT_MASS>
417.2726526

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
47.50915039153222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(13-carboxy-5-hydroxytridecanoyl)oxy]-4-(trimethylazaniumyl)butanoate

> <JCHEM_LOGP>
-1.5625497678050788

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.002481534334019

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9922123758215635

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2452708425212093

> <JCHEM_POLAR_SURFACE_AREA>
123.96000000000002

> <JCHEM_REFRACTIVITY>
131.20959999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-[(13-carboxy-5-hydroxytridecanoyl)oxy]-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0241427

> <GENERIC_NAME>
5-Hydroxytetradecanedioylcarnitine

$$$$