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Showing metabocard for 5-Hydroxymaltol (HMDB0032988)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:06 UTC
Update Date2023-02-21 17:22:56 UTC
HMDB IDHMDB0032988
Secondary Accession Numbers
  • HMDB32988
Metabolite Identification
Common Name5-Hydroxymaltol
Description5-Hydroxymaltol 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. 5-Hydroxymaltol has been detected, but not quantified in, a few different foods, such as barleys (Hordeum vulgare), breakfast cereal, and cereals and cereal products. This could make 5-hydroxymaltol a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 5-Hydroxymaltol.
Structure
Data?1677000176
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032988 (5-Hydroxymaltol)


  Mrv0541 05061306502D          

 10 10  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032988 (5-Hydroxymaltol)

HMDB0032988
     RDKit          3D
5-Hydroxymaltol
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.2991   -0.6049    0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152   -0.3994    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012   -1.3524    0.5840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119   -1.2618    0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052   -0.1178    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2795    0.0026    0.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    0.8910   -0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783    1.9592   -0.8307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3027    0.7729   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1601    1.7606   -0.7625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943   -1.5097    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7839    0.2862    0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221   -0.8266   -0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9315   -2.0771    0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571    0.8640   -0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1560    1.6132   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9  2  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  6 15  1  0
 10 16  1  0
M  END
Download

3D SDF for HMDB0032988 (5-Hydroxymaltol)


  Mrv0541 05061306502D          

 10 10  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032988

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(O)C(=O)C(O)=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O4/c1-3-5(8)6(9)4(7)2-10-3/h2,7-8H,1H3

> <INCHI_KEY>
SSSNQLHKSUJJTE-UHFFFAOYSA-N

> <FORMULA>
C6H6O4

> <MOLECULAR_WEIGHT>
142.1094

> <EXACT_MASS>
142.02660868

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.52790036091946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dihydroxy-2-methyl-4H-pyran-4-one

> <ALOGPS_LOGP>
-0.42

> <JCHEM_LOGP>
0.2996035713333332

> <ALOGPS_LOGS>
-0.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.970267993713323

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.366149676453325

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9112704929625943

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
35.689400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.83e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxymaltol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0032988 (5-Hydroxymaltol)

HMDB0032988
     RDKit          3D
5-Hydroxymaltol
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.2991   -0.6049    0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152   -0.3994    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012   -1.3524    0.5840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119   -1.2618    0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052   -0.1178    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2795    0.0026    0.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    0.8910   -0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783    1.9592   -0.8307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3027    0.7729   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1601    1.7606   -0.7625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943   -1.5097    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7839    0.2862    0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221   -0.8266   -0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9315   -2.0771    0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571    0.8640   -0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1560    1.6132   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9  2  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  6 15  1  0
 10 16  1  0
M  END
Download

PDB for HMDB0032988 (5-Hydroxymaltol)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4   10                                                       
CONECT    3    1    5   10                                                  
CONECT    4    2    6    7                                                  
CONECT    5    3    6    8                                                  
CONECT    6    4    5    9                                                  
CONECT    7    4                                                            
CONECT    8    5                                                            
CONECT    9    6                                                            
CONECT   10    2    3                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0032988 (5-Hydroxymaltol)

COMPND    HMDB0032988
HETATM    1  C1  UNL     1      -2.299  -0.605   0.248  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.815  -0.399   0.169  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.001  -1.352   0.584  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.312  -1.262   0.553  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.905  -0.118   0.065  1.00  0.00           C  
HETATM    6  O2  UNL     1       3.280   0.003   0.022  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.071   0.891  -0.374  1.00  0.00           C  
HETATM    8  O3  UNL     1       1.578   1.959  -0.831  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.303   0.773  -0.332  1.00  0.00           C  
HETATM   10  O4  UNL     1      -1.160   1.761  -0.763  1.00  0.00           O  
HETATM   11  H1  UNL     1      -2.494  -1.510   0.858  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.784   0.286   0.711  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.722  -0.827  -0.767  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.931  -2.077   0.908  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.657   0.864  -0.346  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.156   1.613  -0.705  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    9    9
CONECT    3    4
CONECT    4    5    5   14
CONECT    5    6    7
CONECT    6   15
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   16
END
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SMILES for HMDB0032988 (5-Hydroxymaltol)

CC1=C(O)C(=O)C(O)=CO1
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INCHI for HMDB0032988 (5-Hydroxymaltol)

InChI=1S/C6H6O4/c1-3-5(8)6(9)4(7)2-10-3/h2,7-8H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Methyl-3,5-dihydroxy-4H-pyran-4-oneHMDB
3,5-Dihydroxy-2-methyl-4-pyroneHMDB
3,5-Dihydroxy-2-methyl-4H-pyran-4-oneHMDB
3,5-Dihydroxy-2-methyl-4H-pyran-4-one (hydroxymaltol)HMDB
3,5-Dihydroxy-6-methyl-4-pyroneHMDB
HydroxymaltolHMDB
Pentamethyl-cyclopentaphosphaneHMDB
Chemical FormulaC6H6O4
Average Molecular Weight142.1094
Monoisotopic Molecular Weight142.02660868
IUPAC Name3,5-dihydroxy-2-methyl-4H-pyran-4-one
Traditional Name5-hydroxymaltol
CAS Registry Number1073-96-7
SMILES
CC1=C(O)C(=O)C(O)=CO1
InChI Identifier
InChI=1S/C6H6O4/c1-3-5(8)6(9)4(7)2-10-3/h2,7-8H,1H3
InChI KeySSSNQLHKSUJJTE-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
  • Cyclic ketone
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point184 - 184.5 °CNot Available
Boiling Point346.00 to 347.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility5507 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.123 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility68.3 g/LALOGPS
logP-0.42ALOGPS
logP0.3ChemAxon
logS-0.32ALOGPS
pKa (Strongest Acidic)8.37ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity35.69 m³·mol⁻¹ChemAxon
Polarizability12.53 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+129.67931661259
DarkChem[M-H]-124.67231661259
DeepCCS[M+H]+129.8630932474
DeepCCS[M-H]-126.57630932474
DeepCCS[M-2H]-163.75930932474
DeepCCS[M+Na]+138.84430932474
AllCCS[M+H]+128.632859911
AllCCS[M+H-H2O]+123.832859911
AllCCS[M+NH4]+133.032859911
AllCCS[M+Na]+134.332859911
AllCCS[M-H]-123.232859911
AllCCS[M+Na-2H]-124.932859911
AllCCS[M+HCOO]-126.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-HydroxymaltolCC1=C(O)C(=O)C(O)=CO12238.1Standard polar33892256
5-HydroxymaltolCC1=C(O)C(=O)C(O)=CO11161.7Standard non polar33892256
5-HydroxymaltolCC1=C(O)C(=O)C(O)=CO11184.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Hydroxymaltol,1TMS,isomer #1CC1=C(O[Si](C)(C)C)C(=O)C(O)=CO11519.4Semi standard non polar33892256
5-Hydroxymaltol,1TMS,isomer #2CC1=C(O)C(=O)C(O[Si](C)(C)C)=CO11572.1Semi standard non polar33892256
5-Hydroxymaltol,2TMS,isomer #1CC1=C(O[Si](C)(C)C)C(=O)C(O[Si](C)(C)C)=CO11578.0Semi standard non polar33892256
5-Hydroxymaltol,1TBDMS,isomer #1CC1=C(O[Si](C)(C)C(C)(C)C)C(=O)C(O)=CO11808.8Semi standard non polar33892256
5-Hydroxymaltol,1TBDMS,isomer #2CC1=C(O)C(=O)C(O[Si](C)(C)C(C)(C)C)=CO11848.5Semi standard non polar33892256
5-Hydroxymaltol,2TBDMS,isomer #1CC1=C(O[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)=CO12108.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxymaltol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-7900000000-77b9b505d3c126671ed82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxymaltol GC-MS (2 TMS) - 70eV, Positivesplash10-00di-5890000000-1cae50d74246ca973a712017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxymaltol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxymaltol 10V, Positive-QTOFsplash10-0006-0900000000-c30d13ad8eda37dcee402016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxymaltol 20V, Positive-QTOFsplash10-0006-1900000000-f3c3c22221a8b62fe2fe2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxymaltol 40V, Positive-QTOFsplash10-0a7i-9100000000-70c8597f9c0f33926a992016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxymaltol 10V, Negative-QTOFsplash10-0006-0900000000-8e17719a88a9f2d7bb782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxymaltol 20V, Negative-QTOFsplash10-0006-6900000000-31f2a664c8d65d10c5ef2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxymaltol 40V, Negative-QTOFsplash10-0a59-9100000000-551597aac232c5e88fd22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxymaltol 10V, Positive-QTOFsplash10-0006-0900000000-0c99f72c61ed7201e39f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxymaltol 20V, Positive-QTOFsplash10-052f-9600000000-f18b663946402358979c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxymaltol 40V, Positive-QTOFsplash10-0a4l-9000000000-2ea9ada6faeaf66c77182021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxymaltol 10V, Negative-QTOFsplash10-0006-1900000000-deb742e89467c13c88062021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxymaltol 20V, Negative-QTOFsplash10-052f-9100000000-83647a564edc1eeadcff2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxymaltol 40V, Negative-QTOFsplash10-0a4l-9000000000-6accb45caab51d2f25632021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010977
KNApSAcK IDC00055673
Chemspider ID63795
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link5-Hydroxymaltol
METLIN IDNot Available
PubChem Compound70627
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1057291
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .