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Showing metabocard for 3-Hydroxy-4,5-dimethyl-2(5H)-furanone (HMDB0031306)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 17:42:13 UTC
Update Date2023-02-21 17:20:18 UTC
HMDB IDHMDB0031306
Secondary Accession Numbers
  • HMDB31306
Metabolite Identification
Common Name3-Hydroxy-4,5-dimethyl-2(5H)-furanone
DescriptionDescription: 3-Hydroxy-4,5-dimethyl-2(5H)-furanone or sotolone is key flavoring compound found in raw cane sugar, aged sake, coffee, fenugreek, lovage and wines. Sotolon (also known as sotolone) is a lactone and an extremely powerful aroma compound, with the typical smell of fenugreek or curry at high concentrations and maple syrup, caramel, or burnt sugar at lower concentrations. In 1999 it was shown that sotolone is the cause of the odor found in patients with maple syrup urine disease (MSUD) - PMID 10234605 . This compound was found in the urine of 7 MSUD patients but was undetectable in normal individuals. 3-Hydroxy-4,5-dimethyl-2(5H)-furanone belongs to the family of Butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.
Structure
Data?1677000018
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031306 (3-Hydroxy-4,5-dimethyl-2(5H)-furanone)


  Mrv0541 02241218472D          

  9  9  0  0  0  0            999 V2000
   -0.7603   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975    0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792    1.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745   -0.9666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501   -0.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719    0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748    0.7640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
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3D MOL for HMDB0031306 (3-Hydroxy-4,5-dimethyl-2(5H)-furanone)

HMDB0031306
     RDKit          3D
3-Hydroxy-4,5-dimethyl-2(5H)-furanone
 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.0966   -1.8186   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302   -0.3967   -0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3423    0.0701    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   -0.6782    0.8057 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959    1.5076    0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2234    2.2654    0.7828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0927    1.8908   -0.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6190    0.7359   -0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579    0.7215    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9287   -2.1659    0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3226   -1.9594   -1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7595   -2.4941   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879   -0.7595    0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914    0.8077   -1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4303   -0.2606    0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6108    1.4536   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952    1.0807    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  8 14  1  0
  9 15  1  0
  9 16  1  0
  9 17  1  0
M  END
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3D SDF for HMDB0031306 (3-Hydroxy-4,5-dimethyl-2(5H)-furanone)


  Mrv0541 02241218472D          

  9  9  0  0  0  0            999 V2000
   -0.7603   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975    0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792    1.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745   -0.9666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501   -0.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719    0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748    0.7640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031306

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(=O)C(O)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O3/c1-3-4(2)9-6(8)5(3)7/h4,7H,1-2H3

> <INCHI_KEY>
UNYNVICDCJHOPO-UHFFFAOYSA-N

> <FORMULA>
C6H8O3

> <MOLECULAR_WEIGHT>
128.1259

> <EXACT_MASS>
128.047344122

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.348203095543226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-4,5-dimethyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
0.6778942036666665

> <ALOGPS_LOGS>
0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.255657026428107

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.276714669633304

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0517646399019753

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
31.915599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sotolon

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0031306 (3-Hydroxy-4,5-dimethyl-2(5H)-furanone)

HMDB0031306
     RDKit          3D
3-Hydroxy-4,5-dimethyl-2(5H)-furanone
 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.0966   -1.8186   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302   -0.3967   -0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3423    0.0701    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   -0.6782    0.8057 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959    1.5076    0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2234    2.2654    0.7828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0927    1.8908   -0.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6190    0.7359   -0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579    0.7215    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9287   -2.1659    0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3226   -1.9594   -1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7595   -2.4941   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879   -0.7595    0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914    0.8077   -1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4303   -0.2606    0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6108    1.4536   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952    1.0807    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  8 14  1  0
  9 15  1  0
  9 16  1  0
  9 17  1  0
M  END
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PDB for HMDB0031306 (3-Hydroxy-4,5-dimethyl-2(5H)-furanone)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.419  -0.462   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.862   1.013   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.521   1.898   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.718   0.984   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.187  -0.462   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.072  -1.804   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.334  -1.701   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.308   1.544   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.193   1.426   0.000  0.00  0.00           O+0
CONECT    1    2    5    7                                                  
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    1    4    6                                                  
CONECT    6    5                                                            
CONECT    7    1                                                            
CONECT    8    2                                                            
CONECT    9    4                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0031306 (3-Hydroxy-4,5-dimethyl-2(5H)-furanone)

COMPND    HMDB0031306
HETATM    1  C1  UNL     1      -0.097  -1.819  -0.401  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.230  -0.397  -0.214  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.342   0.070   0.318  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.421  -0.678   0.806  1.00  0.00           O  
HETATM    5  C4  UNL     1       1.296   1.508   0.330  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.223   2.265   0.783  1.00  0.00           O  
HETATM    7  O3  UNL     1       0.093   1.891  -0.224  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.619   0.736  -0.585  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.958   0.722   0.125  1.00  0.00           C  
HETATM   10  H1  UNL     1      -0.929  -2.166   0.244  1.00  0.00           H  
HETATM   11  H2  UNL     1      -0.323  -1.959  -1.491  1.00  0.00           H  
HETATM   12  H3  UNL     1       0.760  -2.494  -0.185  1.00  0.00           H  
HETATM   13  H4  UNL     1       3.288  -0.760   0.260  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.791   0.808  -1.686  1.00  0.00           H  
HETATM   15  H6  UNL     1      -2.430  -0.261   0.015  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.611   1.454  -0.414  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.895   1.081   1.167  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3    8
CONECT    3    4    5
CONECT    4   13
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   14
CONECT    9   15   16   17
END
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SMILES for HMDB0031306 (3-Hydroxy-4,5-dimethyl-2(5H)-furanone)

CC1OC(=O)C(O)=C1C
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INCHI for HMDB0031306 (3-Hydroxy-4,5-dimethyl-2(5H)-furanone)

InChI=1S/C6H8O3/c1-3-4(2)9-6(8)5(3)7/h4,7H,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2,3-Dimethyl-4-hydroxy-2,5-dihydrofuran-5-oneHMDB
2-Hydroxy-3,4-dimethyl-2-buten-1,4-olideHMDB
2-Hydroxy-3-methyl-2-penten-4-olideHMDB
3,4-Dimethyl-2-hydroxy-2-butan-1,4-olideHMDB
3-Hydroxy-4,5(R)-dimethyl-2(5H)-furanoneHMDB
3-Hydroxy-4,5-dimethyl-5H-furan-2-oneHMDB
3-Hydroxy-4,5-dimethyl-furan-2(5H)-oneHMDB
3-Hydroxy-4,5-dimethylfuran-2(5H)-oneHMDB
4,5-Dimethyl-3-hydroxy-2(5H)-furanoneHMDB, MeSH
4,5-Dimethyl-3-hydroxy-2,5-dihydro-2-furanoneHMDB
4,5-Dimethyl-3-hydroxy-2,5-dihydrofuran-2-oneHMDB
SautaloneHMDB
SotolonHMDB
SotoloneHMDB, MeSH
Chemical FormulaC6H8O3
Average Molecular Weight128.1259
Monoisotopic Molecular Weight128.047344122
IUPAC Name3-hydroxy-4,5-dimethyl-2,5-dihydrofuran-2-one
Traditional Namesotolon
CAS Registry Number28664-35-9
SMILES
CC1OC(=O)C(O)=C1C
InChI Identifier
InChI=1S/C6H8O3/c1-3-4(2)9-6(8)5(3)7/h4,7H,1-2H3
InChI KeyUNYNVICDCJHOPO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDihydrofurans
Sub ClassFuranones
Direct ParentButenolides
Alternative Parents
Substituents
  • 2-furanone
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Enol
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point25.00 to 29.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point93.00 to 95.00 °C. @ 2.00 mm HgThe Good Scents Company Information System
Water Solubility222800 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-0.296 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility218 g/LALOGPS
logP-0.14ALOGPS
logP0.68ChemAxon
logS0.23ALOGPS
pKa (Strongest Acidic)9.28ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity31.92 m³·mol⁻¹ChemAxon
Polarizability12.35 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
DeepCCS[M+H]+125.58730932474
DeepCCS[M-H]-122.24830932474
DeepCCS[M-2H]-159.57530932474
DeepCCS[M+Na]+134.46630932474
AllCCS[M+H]+127.632859911
AllCCS[M+H-H2O]+123.032859911
AllCCS[M+NH4]+132.032859911
AllCCS[M+Na]+133.332859911
AllCCS[M-H]-123.532859911
AllCCS[M+Na-2H]-125.632859911
AllCCS[M+HCOO]-128.132859911

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. 3.01 minutes32390414
Predicted by Siyang on May 30, 202211.2878 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.51 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1198.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid386.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid88.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid232.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid51.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid428.1 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 Acid357.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)257.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid742.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid281.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1030.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid253.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid351.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate700.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA319.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water255.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Hydroxy-4,5-dimethyl-2(5H)-furanoneCC1OC(=O)C(O)=C1C2173.0Standard polar33892256
3-Hydroxy-4,5-dimethyl-2(5H)-furanoneCC1OC(=O)C(O)=C1C1029.3Standard non polar33892256
3-Hydroxy-4,5-dimethyl-2(5H)-furanoneCC1OC(=O)C(O)=C1C1088.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Hydroxy-4,5-dimethyl-2(5H)-furanone,1TMS,isomer #1CC1=C(O[Si](C)(C)C)C(=O)OC1C1211.5Semi standard non polar33892256
3-Hydroxy-4,5-dimethyl-2(5H)-furanone,1TBDMS,isomer #1CC1=C(O[Si](C)(C)C(C)(C)C)C(=O)OC1C1468.4Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected and Quantified0 umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal details
UrineDetected and Quantified5.99 umol/mmol creatinineAdult (>18 years old)MaleNormal details
UrineDetected and Quantified12.60 umol/mmol creatinineAdult (>18 years old)FemaleNormal details
UrineDetected and Quantified5.99 - 226 umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedMaple syrup urine disease details
Associated Disorders and Diseases
Disease References
Maple syrup urine disease
  1. Podebrad F, Heil M, Reichert S, Mosandl A, Sewell AC, Bohles H: 4,5-dimethyl-3-hydroxy-2[5H]-furanone (sotolone)--the odour of maple syrup urine disease. J Inherit Metab Dis. 1999 Apr;22(2):107-14. [PubMed:10234605 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003360
KNApSAcK IDC00050420
Chemspider ID56569
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62835
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1029011
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Podebrad F, Heil M, Reichert S, Mosandl A, Sewell AC, Bohles H: 4,5-dimethyl-3-hydroxy-2[5H]-furanone (sotolone)--the odour of maple syrup urine disease. J Inherit Metab Dis. 1999 Apr;22(2):107-14. [PubMed:10234605 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .