NP-MRD: Showing NP-Card for N-Acetylhistidine (NP0333865)

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Record Information

Version

2.0

Created at

2024-09-09 21:01:01 UTC

Updated at

2024-09-09 21:01:01 UTC

NP-MRD ID

NP0333865

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-Acetylhistidine

Description

Constituent of the tissues of various fish and amphibian subspecies N-Acetylhistidine is found in fishes.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05242323332D          

 14 14  0  0  0  0            999 V2000
    0.5678    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333865

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(O)=N\C(CC1=CN=CN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)

> <INCHI_KEY>
KBOJOGQFRVVWBH-UHFFFAOYNA-N

> <FORMULA>
C8H11N3O3

> <MOLECULAR_WEIGHT>
197.194

> <EXACT_MASS>
197.080041226

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.815651647786034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(Z)-(1-hydroxyethylidene)amino]-3-(1H-imidazol-5-yl)propanoic acid

> <JCHEM_LOGP>
-1.5900007385531811

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.739111128770752

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5811329524155284

> <JCHEM_PKA_STRONGEST_BASIC>
6.80243067765145

> <JCHEM_POLAR_SURFACE_AREA>
98.57000000000001

> <JCHEM_REFRACTIVITY>
48.0245

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[(Z)-(1-hydroxyethylidene)amino]-3-(3H-imidazol-4-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-MAY-23         0                                  
HETATM    1  C   UNK     0       1.060   8.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   6.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.608   3.620   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.290  -0.290   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       2.306   1.175   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      -0.274   5.930   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       2.393   5.930   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.941   4.390   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.608   2.080   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6    7                                                       
CONECT    3    6    9                                                       
CONECT    4    9   10                                                       
CONECT    5    1   11   12                                                  
CONECT    6    2    3   10                                                  
CONECT    7    2    8   11                                                  
CONECT    8    7   13   14                                                  
CONECT    9    3    4                                                       
CONECT   10    4    6                                                       
CONECT   11    5    7                                                       
CONECT   12    5                                                            
CONECT   13    8                                                            
CONECT   14    8                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₈H₁₁N₃O₃

Average Mass

197.1940 Da

Monoisotopic Mass

197.08004 Da

IUPAC Name

2-[(Z)-(1-hydroxyethylidene)amino]-3-(1H-imidazol-5-yl)propanoic acid

Traditional Name

2-[(Z)-(1-hydroxyethylidene)amino]-3-(3H-imidazol-4-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

C\C(O)=N\C(CC1=CN=CN1)C(O)=O

InChI Identifier

InChI=1/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)

InChI Key

KBOJOGQFRVVWBH-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as histidine and derivatives. These are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Histidine and derivatives

Alternative Parents

Substituents

Histidine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Imidazolyl carboxylic acid derivative
Azole
Imidazole
Acetamide
Heteroaromatic compound
Secondary carboxylic acid amide
Carboxamide group
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Azacycle
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

histidine derivative (CHEBI:86910 )
a small molecule (CPD0-2016 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1.6	ChemAxon
pKa (Strongest Acidic)	3.58	ChemAxon
pKa (Strongest Basic)	6.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	98.57 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	48.02 m³·mol⁻¹	ChemAxon
Polarizability	18.82 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for N-Acetylhistidine (NP0333865)

MOL for NP0333865 (N-Acetylhistidine)

3D MOL for NP0333865 (N-Acetylhistidine)

3D SDF for NP0333865 (N-Acetylhistidine)

3D-SDF for NP0333865 (N-Acetylhistidine)

PDB for NP0333865 (N-Acetylhistidine)

3D PDB for NP0333865 (N-Acetylhistidine)

SMILES for NP0333865 (N-Acetylhistidine)

INCHI for NP0333865 (N-Acetylhistidine)

Structure for NP0333865 (N-Acetylhistidine)

3D Structure for NP0333865 (N-Acetylhistidine)