Mrv1652303312120462D          

 29 28  0  0  0  0            999 V2000
    4.0441    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    8.5224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    7.2849    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3296    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    6.4599    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0276    7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 O   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
  3  4  1  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
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 14  2  1  4  0  0  0
 14 15  2  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
 17 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  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  CHG  2   8  -1  10   1
M  END
> <DATABASE_ID>
HMDB0241372

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H37NO7/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/h10,14,17-18,23H,4-9,11-13,15-16H2,1-3H3,(H-,24,25,26,27)

> <INCHI_KEY>
ONHFLPTTXZVKAV-UHFFFAOYSA-N

> <FORMULA>
C21H37NO7

> <MOLECULAR_WEIGHT>
415.527

> <EXACT_MASS>
415.257002535

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
46.01242768488502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(13-carboxy-5-hydroxytridec-2-enoyl)oxy]-4-(trimethylazaniumyl)butanoate

> <JCHEM_LOGP>
-1.3313929448050783

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.997985996205175

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.953895057068681

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2809876597396634

> <JCHEM_POLAR_SURFACE_AREA>
123.96000000000002

> <JCHEM_REFRACTIVITY>
132.30290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-[(13-carboxy-5-hydroxytridec-2-enoyl)oxy]-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0241372

> <GENERIC_NAME>
(2E)-5-Hydroxytetradec-2-enedioylcarnitine

$$$$