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Showing metabocard for 2-Acetyl-5-(tetrahydroxybutyl)imidazole (HMDB0341231)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 19:51:02 UTC
Update Date2022-09-22 18:34:41 UTC
HMDB IDHMDB0341231
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Acetyl-5-(tetrahydroxybutyl)imidazole
Description2-Athbi belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. Based on a literature review very few articles have been published on 2-Athbi.
Structure
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MOLSDFPDBSMILESInChI

MOL for HMDB0341231 (2-Acetyl-5-(tetrahydroxybutyl)imidazole)


  Mrv1652309092222292D          

 19 19  0  0  1  0            999 V2000
    0.0280   -2.8498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -2.4373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7425   -3.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -2.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -2.0248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7425   -1.6123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -1.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -2.4373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4569   -2.8498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -3.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791   -1.0328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916   -1.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396   -2.3603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121   -1.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4970   -1.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3476   -2.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  6  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  1  0  0  0
  9 12  1  0  0  0  0
 12 13  2  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
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
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3D MOL for HMDB0341231 (2-Acetyl-5-(tetrahydroxybutyl)imidazole)

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3D SDF for HMDB0341231 (2-Acetyl-5-(tetrahydroxybutyl)imidazole)

  Mrv1652309092222292D          

 19 19  0  0  1  0            999 V2000
    0.0280   -2.8498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -2.4373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7425   -3.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -2.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -2.0248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7425   -1.6123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -1.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -2.4373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4569   -2.8498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -3.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791   -1.0328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916   -1.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396   -2.3603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121   -1.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4970   -1.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3476   -2.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  6  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  1  0  0  0
  9 12  1  0  0  0  0
 12 13  2  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
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341231

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C1=CNC(=N1)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O5/c1-4(13)9-10-2-5(11-9)7(15)8(16)6(14)3-12/h2,6-8,12,14-16H,3H2,1H3,(H,10,11)/t6-,7-,8-/m1/s1

> <INCHI_KEY>
CQSIXFHVGKMLGQ-BWZBUEFSSA-N

> <FORMULA>
C9H14N2O5

> <MOLECULAR_WEIGHT>
230.22

> <EXACT_MASS>
230.090271559

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.366239005485344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{4-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl}ethan-1-one

> <JCHEM_LOGP>
-2.6347252863333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.575745929396259

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.354812678326882

> <JCHEM_PKA_STRONGEST_BASIC>
3.225457327337835

> <JCHEM_POLAR_SURFACE_AREA>
126.67000000000002

> <JCHEM_REFRACTIVITY>
53.1491

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-{4-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl}ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for HMDB0341231 (2-Acetyl-5-(tetrahydroxybutyl)imidazole)
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PDB for HMDB0341231 (2-Acetyl-5-(tetrahydroxybutyl)imidazole)
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       0.052  -5.320   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       1.386  -4.550   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.386  -6.090   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.052  -3.780   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.281  -4.550   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.720  -3.780   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0       1.386  -3.010   0.000  0.00  0.00           H+0
HETATM    8  O   UNK     0       2.720  -2.240   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.053  -4.550   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0       2.720  -5.320   0.000  0.00  0.00           H+0
HETATM   11  O   UNK     0       4.053  -6.090   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.387  -3.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.548  -2.248   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       7.054  -1.928   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       7.824  -3.262   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       6.794  -4.406   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       9.356  -3.422   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.261  -2.177   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.982  -4.829   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    6                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4                                                            
CONECT    6    2    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   12                                                       
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

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3D PDB for HMDB0341231 (2-Acetyl-5-(tetrahydroxybutyl)imidazole)
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SMILES for HMDB0341231 (2-Acetyl-5-(tetrahydroxybutyl)imidazole)
[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C1=CNC(=N1)C(C)=O
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INCHI for HMDB0341231 (2-Acetyl-5-(tetrahydroxybutyl)imidazole)
InChI=1S/C9H14N2O5/c1-4(13)9-10-2-5(11-9)7(15)8(16)6(14)3-12/h2,6-8,12,14-16H,3H2,1H3,(H,10,11)/t6-,7-,8-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazoleMeSH
2-Acetyl-4(5)-tetrahydroxybutylimidazoleMeSH
2-Acetyl-4-tetrahydroxybutylimidazoleMeSH
Chemical FormulaC9H14N2O5
Average Molecular Weight230.22
Monoisotopic Molecular Weight230.090271559
IUPAC Name1-{4-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl}ethan-1-one
Traditional Name1-{4-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl}ethanone
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C1=CNC(=N1)C(C)=O
InChI Identifier
InChI=1S/C9H14N2O5/c1-4(13)9-10-2-5(11-9)7(15)8(16)6(14)3-12/h2,6-8,12,14-16H,3H2,1H3,(H,10,11)/t6-,7-,8-/m1/s1
InChI KeyCQSIXFHVGKMLGQ-BWZBUEFSSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentAryl alkyl ketones  
Alternative Parents
Substituents
  • Aryl alkyl ketone
    • 

  • Azole
    • 

  • Imidazole
    • 

  • Heteroaromatic compound
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Alcohol
    • 

  • Aromatic alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organic oxide
    • 

  • Organonitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Organic nitrogen compound
    • 

  • 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-2.6ChemAxon
pKa (Strongest Acidic)9.35ChemAxon
pKa (Strongest Basic)3.23ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area126.67 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity53.15 m³·mol⁻¹ChemAxon
Polarizability22.37 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
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 ID97143  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound108037  
PDB IDNot Available
ChEBI IDNot Available
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  ]