Decanoylcarnitine.mol
  Mrv1652304202019292D          

 18 17  0  0  0  0            999 V2000
    0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  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  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 12 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 10 18  2  0  0  0  0
  2 10  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002248

> <DATABASE_NAME>
bmdb

> <SMILES>
NCCC[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H19N3O5/c11-5-1-2-7(10(17)18)13-9(16)6(12)3-4-8(14)15/h6-7H,1-5,11-12H2,(H,13,16)(H,14,15)(H,17,18)/t6-,7-/m0/s1

> <INCHI_KEY>
FCQBDQYWNGUTPD-BQBZGAKWSA-N

> <FORMULA>
C10H19N3O5

> <MOLECULAR_WEIGHT>
261.275

> <EXACT_MASS>
261.132470733

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.21763358468728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5-amino-2-[(2S)-2-amino-4-carboxybutanamido]pentanoic acid

> <ALOGPS_LOGP>
-3.98

> <JCHEM_LOGP>
-6.572133697332091

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.020533935071865

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.287712125793635

> <JCHEM_PKA_STRONGEST_BASIC>
9.919124833610233

> <JCHEM_POLAR_SURFACE_AREA>
155.73999999999998

> <JCHEM_REFRACTIVITY>
61.29630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-5-amino-2-[(2S)-2-amino-4-carboxybutanamido]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002248

> <GENERIC_NAME>
Gamma glutamyl ornithine

> <SYNONYMS>
gamma glutamyl ornithine; gamma-glutamylornithine; L-gamma-glutamyl-L-ornithine

$$$$