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Showing metabocard for Asp-His-Lys (HMDB0341290)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 20:12:39 UTC
Update Date2022-09-22 18:34:45 UTC
HMDB IDHMDB0341290
Secondary Accession NumbersNone
Metabolite Identification
Common NameAsp-His-Lys
DescriptionAsp-His-Lys belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on Asp-His-Lys.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for HMDB0341290 (Asp-His-Lys)


  Mrv1652309092222502D          

 31 31  0  0  1  0            999 V2000
   -2.8799   -6.5809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674   -5.8665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0549   -6.5809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2924   -5.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7049   -6.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5299   -6.5809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2924   -7.2954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0549   -5.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674   -4.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299   -5.1520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174   -4.4375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4049   -5.1520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076   -4.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4201   -3.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0846   -2.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976   -2.4173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4121   -2.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2406   -3.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299   -3.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0549   -3.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174   -3.0086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299   -2.2941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6424   -3.0086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0549   -2.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674   -1.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2924   -1.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7049   -0.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5299   -0.8652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174   -1.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299   -0.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076   -1.5796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  4  0  0  0
  8 10  2  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  4  0  0  0
 19 21  2  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  6  0  0  0
 22 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  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
Download

3D MOL for HMDB0341290 (Asp-His-Lys)

Download
3D SDF for HMDB0341290 (Asp-His-Lys)

  Mrv1652309092222502D          

 31 31  0  0  1  0            999 V2000
   -2.8799   -6.5809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674   -5.8665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0549   -6.5809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2924   -5.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7049   -6.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5299   -6.5809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2924   -7.2954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0549   -5.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674   -4.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299   -5.1520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174   -4.4375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4049   -5.1520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076   -4.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4201   -3.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0846   -2.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976   -2.4173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4121   -2.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2406   -3.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299   -3.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0549   -3.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174   -3.0086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299   -2.2941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6424   -3.0086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0549   -2.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674   -1.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2924   -1.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7049   -0.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5299   -0.8652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174   -1.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299   -0.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076   -1.5796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  4  0  0  0
  8 10  2  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  4  0  0  0
 19 21  2  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  6  0  0  0
 22 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  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341290

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](N)(CC(O)=O)C(O)=N[C@@]([H])(CC1=CN=CN1)C(O)=N[C@@]([H])(CCCCN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H26N6O6/c17-4-2-1-3-11(16(27)28)21-15(26)12(5-9-7-19-8-20-9)22-14(25)10(18)6-13(23)24/h7-8,10-12H,1-6,17-18H2,(H,19,20)(H,21,26)(H,22,25)(H,23,24)(H,27,28)/t10-,11-,12-/m0/s1

> <INCHI_KEY>
ODNWIBOCFGMRTP-SRVKXCTJSA-N

> <FORMULA>
C16H26N6O6

> <MOLECULAR_WEIGHT>
398.42

> <EXACT_MASS>
398.191382581

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.72991957793144

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-amino-2-{[(2S)-2-{[(2S)-2-amino-3-carboxy-1-hydroxypropylidene]amino}-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}hexanoic acid

> <JCHEM_LOGP>
-7.204541220818444

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.2831408102772404

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6788291154097803

> <JCHEM_PKA_STRONGEST_BASIC>
10.32325053289581

> <JCHEM_POLAR_SURFACE_AREA>
220.5

> <JCHEM_REFRACTIVITY>
97.04479999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-6-amino-2-{[(2S)-2-{[(2S)-2-amino-3-carboxy-1-hydroxypropylidene]amino}-1-hydroxy-3-(3H-imidazol-4-yl)propylidene]amino}hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for HMDB0341290 (Asp-His-Lys)
Download
PDB for HMDB0341290 (Asp-His-Lys)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  H   UNK     0      -5.376 -12.284   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -4.606 -10.951   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -3.836 -12.284   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -6.146 -10.951   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.916 -12.284   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -8.456 -12.284   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -6.146 -13.618   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.836  -9.617   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.606  -8.283   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      -2.296  -9.617   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -1.526  -8.283   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0      -0.756  -9.617   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0       0.014  -8.283   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.784  -6.950   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.158  -5.543   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       1.302  -4.512   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       2.636  -5.282   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       2.316  -6.789   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -2.296  -6.950   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.836  -6.950   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      -1.526  -5.616   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -2.296  -4.282   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0      -3.066  -5.616   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0      -3.836  -4.282   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.606  -2.949   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.146  -2.949   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.916  -1.615   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      -8.456  -1.615   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      -1.526  -2.949   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.296  -1.615   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.014  -2.949   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    8                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    2    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13   19                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14                                                       
CONECT   19   11   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24   29                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   22   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   62    0
END

Download
3D PDB for HMDB0341290 (Asp-His-Lys)
Download
SMILES for HMDB0341290 (Asp-His-Lys)
[H][C@](N)(CC(O)=O)C(O)=N[C@@]([H])(CC1=CN=CN1)C(O)=N[C@@]([H])(CCCCN)C(O)=O
Download
INCHI for HMDB0341290 (Asp-His-Lys)
InChI=1S/C16H26N6O6/c17-4-2-1-3-11(16(27)28)21-15(26)12(5-9-7-19-8-20-9)22-14(25)10(18)6-13(23)24/h7-8,10-12H,1-6,17-18H2,(H,19,20)(H,21,26)(H,22,25)(H,23,24)(H,27,28)/t10-,11-,12-/m0/s1
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC16H26N6O6
Average Molecular Weight398.42
Monoisotopic Molecular Weight398.191382581
IUPAC Name(2S)-6-amino-2-{[(2S)-2-{[(2S)-2-amino-3-carboxy-1-hydroxypropylidene]amino}-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}hexanoic acid
Traditional Name(2S)-6-amino-2-{[(2S)-2-{[(2S)-2-amino-3-carboxy-1-hydroxypropylidene]amino}-1-hydroxy-3-(3H-imidazol-4-yl)propylidene]amino}hexanoic acid
CAS Registry NumberNot Available
SMILES
[H][C@](N)(CC(O)=O)C(O)=N[C@@]([H])(CC1=CN=CN1)C(O)=N[C@@]([H])(CCCCN)C(O)=O
InChI Identifier
InChI=1S/C16H26N6O6/c17-4-2-1-3-11(16(27)28)21-15(26)12(5-9-7-19-8-20-9)22-14(25)10(18)6-13(23)24/h7-8,10-12H,1-6,17-18H2,(H,19,20)(H,21,26)(H,22,25)(H,23,24)(H,27,28)/t10-,11-,12-/m0/s1
InChI KeyODNWIBOCFGMRTP-SRVKXCTJSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentOligopeptides  
Alternative Parents
Substituents
  • Alpha-oligopeptide
    • 

  • Histidine or derivatives
    • 

  • Aspartic acid or derivatives
    • 

  • N-acyl-alpha-amino acid
    • 

  • N-acyl-l-alpha-amino acid
    • 

  • N-acyl-alpha amino acid or derivatives
    • 

  • Alpha-amino acid amide
    • 

  • N-substituted-alpha-amino acid
    • 

  • Alpha-amino acid or derivatives
    • 

  • Imidazolyl carboxylic acid derivative
    • 

  • Medium-chain fatty acid
    • 

  • Amino fatty acid
    • 

  • Heterocyclic fatty acid
    • 

  • N-acyl-amine
    • 

  • Fatty amide
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Fatty acyl
    • 

  • Fatty acid
    • 

  • Imidazole
    • 

  • Azole
    • 

  • Heteroaromatic compound
    • 

  • Amino acid or derivatives
    • 

  • Secondary carboxylic acid amide
    • 

  • Amino acid
    • 

  • Carboxamide group
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Carboxylic acid
    • 

  • Primary amine
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Amine
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-7.2ChemAxon
pKa (Strongest Acidic)2.68ChemAxon
pKa (Strongest Basic)10.32ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area220.5 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity97.04 m³·mol⁻¹ChemAxon
Polarizability39.73 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Predicted Kovats Retention Indices
Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
    • 

  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation  details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation  details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71737383  
PDB IDNot Available
ChEBI ID160611  
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simon-Manso Y, Marupaka R, Yan X, Liang Y, Telu KH, Mirokhin Y, Stein SE: Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis. Anal Chem. 2019 Sep 17;91(18):12021-12029. doi: 10.1021/acs.analchem.9b02977. Epub 2019 Aug 30. [PubMed:31424920  ]