Showing metabocard for N(6)-hydroxy-L-lysine (MMDBc0054600)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:20:33 UTC
Update Date2022-08-12 20:09:01 UTC
Metabolite IDMMDBc0054600
Metabolite Identification
Common NameN(6)-hydroxy-L-lysine
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb053c3df8>

 
  Mrv1533006041517302D          
 
 11 10  0  0  1  0            999 V2000
   10.0652  -11.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7797  -10.6840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4942  -11.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2087  -10.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9231  -11.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6377  -10.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3521  -11.0965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0666  -10.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7811  -11.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0666   -9.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3521  -11.9215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  1  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fdb053c3df8>

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3D SDF for #<Metabolite:0x00007fdb053c3df8>
 
  Mrv1533006041517302D          
 
 11 10  0  0  1  0            999 V2000
   10.0652  -11.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7797  -10.6840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4942  -11.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2087  -10.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9231  -11.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6377  -10.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3521  -11.0965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0666  -10.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7811  -11.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0666   -9.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3521  -11.9215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054600

> <DATABASE_NAME>
MIME

> <SMILES>
N[C@@H](CCCCNO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N2O3/c7-5(6(9)10)3-1-2-4-8-11/h5,8,11H,1-4,7H2,(H,9,10)/t5-/m0/s1

> <INCHI_KEY>
FZQOIMPLZAYIKU-YFKPBYRVSA-N

> <FORMULA>
C6H14N2O3

> <MOLECULAR_WEIGHT>
162.189

> <EXACT_MASS>
162.100442319

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.88439558219504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-6-(hydroxyamino)hexanoic acid

> <ALOGPS_LOGP>
-2.89

> <JCHEM_LOGP>
-2.870133931861369

> <ALOGPS_LOGS>
-0.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.107059853926998

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4463619138256365

> <JCHEM_PKA_STRONGEST_BASIC>
9.526546428845043

> <JCHEM_POLAR_SURFACE_AREA>
95.58

> <JCHEM_REFRACTIVITY>
50.066900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.64e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N6-hydroxy-L-lysine

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb053c3df8>
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PDB for #<Metabolite:0x00007fdb053c3df8>
HEADER    PROTEIN                                 04-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUN-15         0                                  
HETATM    1  O   UNK     0      18.788 -20.713   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0      20.122 -19.943   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      21.456 -20.713   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.790 -19.943   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.123 -20.713   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.457 -19.943   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.791 -20.713   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.124 -19.943   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      29.458 -20.713   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      28.124 -18.404   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      26.791 -22.253   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for #<Metabolite:0x00007fdb053c3df8>
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SMILES for #<Metabolite:0x00007fdb053c3df8>
N[C@@H](CCCCNO)C(O)=O
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INCHI for #<Metabolite:0x00007fdb053c3df8>
InChI=1S/C6H14N2O3/c7-5(6(9)10)3-1-2-4-8-11/h5,8,11H,1-4,7H2,(H,9,10)/t5-/m0/s1
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Synonyms
ValueSource
N6-Hydroxy-L-lysineChEBI
Molecular FormulaC6H14N2O3
Average Mass162.189
Monoisotopic Mass162.100442319
IUPAC Name(2S)-2-amino-6-(hydroxyamino)hexanoic acid
Traditional NameN6-hydroxy-L-lysine
CAS Registry NumberNot Available
SMILES
N[C@@H](CCCCNO)C(O)=O
InChI Identifier
InChI=1S/C6H14N2O3/c7-5(6(9)10)3-1-2-4-8-11/h5,8,11H,1-4,7H2,(H,9,10)/t5-/m0/s1
InChI KeyFZQOIMPLZAYIKU-YFKPBYRVSA-N