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Showing metabocard for NCGC00380148-01!6-(2,4-dihydroxy-3,5-dimethylhexyl)-4-hydroxy-3-methylpyran-2-one (HMDB0341185)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 19:33:59 UTC
Update Date2022-09-22 18:35:05 UTC
HMDB IDHMDB0341185
Secondary Accession NumbersNone
Metabolite Identification
Common NameNCGC00380148-01!6-(2,4-dihydroxy-3,5-dimethylhexyl)-4-hydroxy-3-methylpyran-2-one
DescriptionNCGC00380148-01!6-(2,4-dihydroxy-3,5-dimethylhexyl)-4-hydroxy-3-methylpyran-2-one belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. Based on a literature review very few articles have been published on NCGC00380148-01!6-(2,4-dihydroxy-3,5-dimethylhexyl)-4-hydroxy-3-methylpyran-2-one.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for HMDB0341185 (NCGC00380148-01!6-(2,4-dihydroxy-3,5-dimethylhexyl)-4-hydroxy-3-methylpyran-2-one)


  Mrv1652309092222122D          

 19 19  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
Download

3D MOL for HMDB0341185 (NCGC00380148-01!6-(2,4-dihydroxy-3,5-dimethylhexyl)-4-hydroxy-3-methylpyran-2-one)

Download
3D SDF for HMDB0341185 (NCGC00380148-01!6-(2,4-dihydroxy-3,5-dimethylhexyl)-4-hydroxy-3-methylpyran-2-one)

  Mrv1652309092222122D          

 19 19  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341185

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(O)C(C)C(O)CC1=CC(O)=C(C)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C14H22O5/c1-7(2)13(17)8(3)11(15)5-10-6-12(16)9(4)14(18)19-10/h6-8,11,13,15-17H,5H2,1-4H3

> <INCHI_KEY>
JQHCHMRMIDGIBW-UHFFFAOYSA-N

> <FORMULA>
C14H22O5

> <MOLECULAR_WEIGHT>
270.325

> <EXACT_MASS>
270.146723808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
28.606205717623148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(2,4-dihydroxy-3,5-dimethylhexyl)-4-hydroxy-3-methyl-2H-pyran-2-one

> <JCHEM_LOGP>
1.1707005136666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.393393678296228

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.752135209355728

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9171619020149553

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
73.2318

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-(2,4-dihydroxy-3,5-dimethylhexyl)-4-hydroxy-3-methylpyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for HMDB0341185 (NCGC00380148-01!6-(2,4-dihydroxy-3,5-dimethylhexyl)-4-hydroxy-3-methylpyran-2-one)
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PDB for HMDB0341185 (NCGC00380148-01!6-(2,4-dihydroxy-3,5-dimethylhexyl)-4-hydroxy-3-methylpyran-2-one)
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  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   11                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

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3D PDB for HMDB0341185 (NCGC00380148-01!6-(2,4-dihydroxy-3,5-dimethylhexyl)-4-hydroxy-3-methylpyran-2-one)
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SMILES for HMDB0341185 (NCGC00380148-01!6-(2,4-dihydroxy-3,5-dimethylhexyl)-4-hydroxy-3-methylpyran-2-one)
CC(C)C(O)C(C)C(O)CC1=CC(O)=C(C)C(=O)O1
Download
INCHI for HMDB0341185 (NCGC00380148-01!6-(2,4-dihydroxy-3,5-dimethylhexyl)-4-hydroxy-3-methylpyran-2-one)
InChI=1S/C14H22O5/c1-7(2)13(17)8(3)11(15)5-10-6-12(16)9(4)14(18)19-10/h6-8,11,13,15-17H,5H2,1-4H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC14H22O5
Average Molecular Weight270.325
Monoisotopic Molecular Weight270.146723808
IUPAC Name6-(2,4-dihydroxy-3,5-dimethylhexyl)-4-hydroxy-3-methyl-2H-pyran-2-one
Traditional Name6-(2,4-dihydroxy-3,5-dimethylhexyl)-4-hydroxy-3-methylpyran-2-one
CAS Registry NumberNot Available
SMILES
CC(C)C(O)C(C)C(O)CC1=CC(O)=C(C)C(=O)O1
InChI Identifier
InChI=1S/C14H22O5/c1-7(2)13(17)8(3)11(15)5-10-6-12(16)9(4)14(18)19-10/h6-8,11,13,15-17H,5H2,1-4H3
InChI KeyJQHCHMRMIDGIBW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyrans  
Sub ClassPyranones and derivatives  
Direct ParentPyranones and derivatives  
Alternative Parents
Substituents
  • Pyranone
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous acid
    • 

  • Secondary alcohol
    • 

  • Lactone
    • 

  • Oxacycle
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • 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
logP1.17ChemAxon
pKa (Strongest Acidic)7.75ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity73.23 m³·mol⁻¹ChemAxon
Polarizability28.61 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal  details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal  details
Abnormal Concentrations
Not Available
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 Compound54738509  
PDB IDNot Available
ChEBI ID182209  
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. Neto FC, Raftery D: Expanding Urinary Metabolite Annotation through Integrated Mass Spectral Similarity Networking. Anal Chem. 2021 Sep 7;93(35):12001-12010. doi: 10.1021/acs.analchem.1c02041. Epub 2021 Aug 26. [PubMed:34436864  ]