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Showing metabocard for (4S,6S)-3,4,5,6-Tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-one (HMDB0033302)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:01:02 UTC
Update Date2022-03-07 02:53:39 UTC
HMDB IDHMDB0033302
Secondary Accession Numbers
  • HMDB33302
Metabolite Identification
Common Name(4S,6S)-3,4,5,6-Tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-one
Description(4S,6S)-3,4,5,6-Tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-one belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety (4S,6S)-3,4,5,6-Tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-one has been detected, but not quantified in, root vegetables. This could make (4S,6S)-3,4,5,6-tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-one a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on (4S,6S)-3,4,5,6-Tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-one.
Structure
Data?1563862384
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033302 ((4S,6S)-3,4,5,6-Tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-one)


  Mrv0541 05061307032D          

  9  9  0  0  0  0            999 V2000
    0.7145    2.0625    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
    1.4289    0.0000    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
    2.1434   -0.4125    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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033302 ((4S,6S)-3,4,5,6-Tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-one)

HMDB0033302
     RDKit          3D
(4S,6S)-3,4,5,6-Tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-one
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.3495   -0.6332   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9715   -0.0791   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703   -0.7435    0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403   -0.3568    0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9306   -1.4107   -0.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925    0.9609   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497    1.8852    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714    3.1098    0.1978 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9319    1.3208    0.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672   -1.7351   -0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8156   -0.5950   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   -0.1755    0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570   -0.1690   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626   -0.4129    1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528   -1.8363    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818   -0.2908    1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900   -1.2230   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588    0.8848   -1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.4992    0.1748 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  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
M  END
Download

3D SDF for HMDB0033302 ((4S,6S)-3,4,5,6-Tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-one)


  Mrv0541 05061307032D          

  9  9  0  0  0  0            999 V2000
    0.7145    2.0625    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
    1.4289    0.0000    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
    2.1434   -0.4125    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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033302

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC(O)CC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O3/c1-4-2-5(7)3-6(8)9-4/h4-5,7H,2-3H2,1H3

> <INCHI_KEY>
KKZQBMBBMJKIRQ-UHFFFAOYSA-N

> <FORMULA>
C6H10O3

> <MOLECULAR_WEIGHT>
130.1418

> <EXACT_MASS>
130.062994186

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.921856146407999

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-6-methyloxan-2-one

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-0.29291007766666644

> <ALOGPS_LOGS>
0.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.915056690578858

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8359542035408074

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
30.7998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.73e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-6-methyloxan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0033302 ((4S,6S)-3,4,5,6-Tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-one)

HMDB0033302
     RDKit          3D
(4S,6S)-3,4,5,6-Tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-one
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.3495   -0.6332   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9715   -0.0791   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703   -0.7435    0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403   -0.3568    0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9306   -1.4107   -0.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925    0.9609   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497    1.8852    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714    3.1098    0.1978 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9319    1.3208    0.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672   -1.7351   -0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8156   -0.5950   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   -0.1755    0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570   -0.1690   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626   -0.4129    1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528   -1.8363    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818   -0.2908    1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900   -1.2230   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588    0.8848   -1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.4992    0.1748 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  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
M  END
Download

PDB for HMDB0033302 ((4S,6S)-3,4,5,6-Tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-one)

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   3.850   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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001  -0.770   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       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    4    5                                                       
CONECT    3    5    6                                                       
CONECT    4    1    2    9                                                  
CONECT    5    2    3    7                                                  
CONECT    6    3    8    9                                                  
CONECT    7    5                                                            
CONECT    8    6                                                            
CONECT    9    4    6                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0033302 ((4S,6S)-3,4,5,6-Tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-one)

COMPND    HMDB0033302
HETATM    1  C1  UNL     1       2.349  -0.633  -0.249  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.971  -0.079  -0.269  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.070  -0.744   0.764  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.340  -0.357   0.461  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.931  -1.411  -0.234  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.492   0.961  -0.219  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.350   1.885   0.021  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.471   3.110   0.198  1.00  0.00           O  
HETATM    9  O3  UNL     1       0.932   1.321   0.045  1.00  0.00           O  
HETATM   10  H1  UNL     1       2.267  -1.735  -0.035  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.816  -0.595  -1.276  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.037  -0.175   0.461  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.557  -0.169  -1.288  1.00  0.00           H  
HETATM   14  H5  UNL     1       0.363  -0.413   1.771  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.253  -1.836   0.718  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.882  -0.291   1.444  1.00  0.00           H  
HETATM   17  H8  UNL     1      -2.090  -1.223  -1.175  1.00  0.00           H  
HETATM   18  H9  UNL     1      -1.659   0.885  -1.313  1.00  0.00           H  
HETATM   19  H10 UNL     1      -2.400   1.499   0.175  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    9   13
CONECT    3    4   14   15
CONECT    4    5    6   16
CONECT    5   17
CONECT    6    7   18   19
CONECT    7    8    8    9
END
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SMILES for HMDB0033302 ((4S,6S)-3,4,5,6-Tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-one)

CC1CC(O)CC(=O)O1
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INCHI for HMDB0033302 ((4S,6S)-3,4,5,6-Tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-one)

InChI=1S/C6H10O3/c1-4-2-5(7)3-6(8)9-4/h4-5,7H,2-3H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H10O3
Average Molecular Weight130.1418
Monoisotopic Molecular Weight130.062994186
IUPAC Name4-hydroxy-6-methyloxan-2-one
Traditional Name4-hydroxy-6-methyloxan-2-one
CAS Registry Number33275-54-6
SMILES
CC1CC(O)CC(=O)O1
InChI Identifier
InChI=1S/C6H10O3/c1-4-2-5(7)3-6(8)9-4/h4-5,7H,2-3H2,1H3
InChI KeyKKZQBMBBMJKIRQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactones
Sub ClassDelta valerolactones
Direct ParentDelta valerolactones
Alternative Parents
Substituents
  • Delta_valerolactone
  • Delta valerolactone
  • Oxane
  • Secondary alcohol
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point67 - 70 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility373 g/LALOGPS
logP-0.17ALOGPS
logP-0.29ChemAxon
logS0.46ALOGPS
pKa (Strongest Acidic)14.92ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity30.8 m³·mol⁻¹ChemAxon
Polarizability12.92 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]+127.42731661259
DarkChem[M-H]-122.13131661259
DeepCCS[M+H]+129.83830932474
DeepCCS[M-H]-127.2930932474
DeepCCS[M-2H]-163.82830932474
DeepCCS[M+Na]+138.47130932474
AllCCS[M+H]+128.332859911
AllCCS[M+H-H2O]+123.532859911
AllCCS[M+NH4]+132.732859911
AllCCS[M+Na]+134.032859911
AllCCS[M-H]-124.832859911
AllCCS[M+Na-2H]-127.032859911
AllCCS[M+HCOO]-129.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 2.01 minutes32390414
Predicted by Siyang on May 30, 20229.8704 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.36 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1276.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid321.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid98.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid195.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid66.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid316.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid387.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)92.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid712.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid275.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1040.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid220.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid257.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate504.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA229.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water170.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(4S,6S)-3,4,5,6-Tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-oneCC1CC(O)CC(=O)O12346.1Standard polar33892256
(4S,6S)-3,4,5,6-Tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-oneCC1CC(O)CC(=O)O11189.2Standard non polar33892256
(4S,6S)-3,4,5,6-Tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-oneCC1CC(O)CC(=O)O11288.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(4S,6S)-3,4,5,6-Tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-one,1TMS,isomer #1CC1CC(O[Si](C)(C)C)CC(=O)O11314.5Semi standard non polar33892256
(4S,6S)-3,4,5,6-Tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-one,1TBDMS,isomer #1CC1CC(O[Si](C)(C)C(C)(C)C)CC(=O)O11541.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (4S,6S)-3,4,5,6-Tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-5fdd67b7a2188c9feed52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4S,6S)-3,4,5,6-Tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-one GC-MS (1 TMS) - 70eV, Positivesplash10-0006-9600000000-781a4f66429bd12f642c2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4S,6S)-3,4,5,6-Tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-one 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 - (4S,6S)-3,4,5,6-Tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-one 10V, Positive-QTOFsplash10-03e9-4900000000-ff04deeb3b3414756f772015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4S,6S)-3,4,5,6-Tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-one 20V, Positive-QTOFsplash10-03ec-9600000000-da770808e7b6cc1875202015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4S,6S)-3,4,5,6-Tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-one 40V, Positive-QTOFsplash10-0006-9000000000-e01ab09bebe8d0f99e952015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4S,6S)-3,4,5,6-Tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-one 10V, Negative-QTOFsplash10-004i-8900000000-997635fe373e196f6b202015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4S,6S)-3,4,5,6-Tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-one 20V, Negative-QTOFsplash10-0006-9100000000-b0c3c3b0a06ad7fcb2c32015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4S,6S)-3,4,5,6-Tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-one 40V, Negative-QTOFsplash10-0006-9000000000-e14dffaf886e9321302d2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4S,6S)-3,4,5,6-Tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-one 10V, Negative-QTOFsplash10-004i-3900000000-a07bfbf9f10ce929aed22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4S,6S)-3,4,5,6-Tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-one 20V, Negative-QTOFsplash10-052f-9200000000-6c666a98639d052a96dc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4S,6S)-3,4,5,6-Tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-one 40V, Negative-QTOFsplash10-0006-9000000000-a96e37173d88471929732021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4S,6S)-3,4,5,6-Tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-one 10V, Positive-QTOFsplash10-001i-7900000000-7efeadaf25a4685456da2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4S,6S)-3,4,5,6-Tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-one 20V, Positive-QTOFsplash10-0006-9100000000-8b0eeae6ed8ede94afcd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4S,6S)-3,4,5,6-Tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-one 40V, Positive-QTOFsplash10-0006-9000000000-cb0b4a434007a479bf912021-09-22Wishart 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
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 IDFDB011326
KNApSAcK IDNot Available
Chemspider ID210625
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound241025
PDB IDNot Available
ChEBI ID173519
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .