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Showing metabocard for 2-C-Methyl-1,4-erythrono-D-lactone (HMDB0029884)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:33:14 UTC
Update Date2022-03-07 02:52:20 UTC
HMDB IDHMDB0029884
Secondary Accession Numbers
  • HMDB29884
Metabolite Identification
Common Name2-C-Methyl-1,4-erythrono-D-lactone
Description2-C-Methyl-1,4-erythrono-D-lactone belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. 2-C-Methyl-1,4-erythrono-D-lactone has been detected, but not quantified in, several different foods, such as yellow wax beans (Phaseolus vulgaris), red tea, green beans (Phaseolus vulgaris), teas (Camellia sinensis), and pulses. This could make 2-C-methyl-1,4-erythrono-D-lactone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-C-Methyl-1,4-erythrono-D-lactone.
Structure
Data?1563861906
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029884 (2-C-Methyl-1,4-erythrono-D-lactone)


  Mrv0541 02241209042D          

  9  9  0  0  0  0            999 V2000
    0.0000   -1.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898   -0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898    0.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9898   -0.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294    0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9898    0.5356    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  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for HMDB0029884 (2-C-Methyl-1,4-erythrono-D-lactone)

HMDB0029884
     RDKit          3D
2-C-Methyl-1,4-erythrono-D-lactone
 17 17  0  0  0  0  0  0  0  0999 V2000
    1.6519    0.6762   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4385   -0.1724   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4331   -1.0565   -1.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2066   -0.9661    0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080   -1.2751    1.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1434   -1.2656    1.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472   -0.4909    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8568    0.6057   -0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9537    1.5878    0.6329 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747    1.7539   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426    0.5664    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.3788   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432   -1.9143   -1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101   -1.0834   -0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7693   -0.0554    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533    1.0262   -1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    1.6847    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  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
  3 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
M  END
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3D SDF for HMDB0029884 (2-C-Methyl-1,4-erythrono-D-lactone)


  Mrv0541 02241209042D          

  9  9  0  0  0  0            999 V2000
    0.0000   -1.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898   -0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898    0.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9898   -0.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294    0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9898    0.5356    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  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029884

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(O)C(O)COC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O4/c1-5(8)3(6)2-9-4(5)7/h3,6,8H,2H2,1H3

> <INCHI_KEY>
OHTGZAWPVDWARE-UHFFFAOYSA-N

> <FORMULA>
C5H8O4

> <MOLECULAR_WEIGHT>
132.1146

> <EXACT_MASS>
132.042258744

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.642388579837018

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydroxy-3-methyloxolan-2-one

> <ALOGPS_LOGP>
-1.46

> <JCHEM_LOGP>
-1.0518374160000001

> <ALOGPS_LOGS>
0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.772566814924513

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.572919327231176

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6878977110596667

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
27.567100000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.36e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-3-methyloxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029884 (2-C-Methyl-1,4-erythrono-D-lactone)

HMDB0029884
     RDKit          3D
2-C-Methyl-1,4-erythrono-D-lactone
 17 17  0  0  0  0  0  0  0  0999 V2000
    1.6519    0.6762   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4385   -0.1724   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4331   -1.0565   -1.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2066   -0.9661    0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080   -1.2751    1.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1434   -1.2656    1.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472   -0.4909    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8568    0.6057   -0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9537    1.5878    0.6329 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747    1.7539   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426    0.5664    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.3788   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432   -1.9143   -1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101   -1.0834   -0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7693   -0.0554    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533    1.0262   -1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    1.6847    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  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
  3 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
M  END
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PDB for HMDB0029884 (2-C-Methyl-1,4-erythrono-D-lactone)

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  O   UNK     0       0.000  -2.695   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.462  -1.155   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.848  -0.693   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.848   0.847   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.462   1.155   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000   2.695   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.848  -1.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.615   0.077   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.848   1.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    2    5    7    9                                             
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0029884 (2-C-Methyl-1,4-erythrono-D-lactone)

COMPND    HMDB0029884
HETATM    1  C1  UNL     1       1.652   0.676  -0.209  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.438  -0.172  -0.247  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.433  -1.057  -1.351  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.207  -0.966   0.981  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.108  -1.275   1.796  1.00  0.00           O  
HETATM    6  O3  UNL     1      -1.143  -1.266   1.014  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.847  -0.491   0.043  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.857   0.606  -0.337  1.00  0.00           C  
HETATM    9  O4  UNL     1      -0.954   1.588   0.633  1.00  0.00           O  
HETATM   10  H1  UNL     1       1.475   1.754  -0.331  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.243   0.566   0.739  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.346   0.379  -1.041  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.843  -1.914  -1.084  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.010  -1.083  -0.878  1.00  0.00           H  
HETATM   15  H6  UNL     1      -2.769  -0.055   0.428  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.053   1.026  -1.323  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.111   1.685   1.166  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    4    8
CONECT    3   13
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   14   15
CONECT    8    9   16
CONECT    9   17
END
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SMILES for HMDB0029884 (2-C-Methyl-1,4-erythrono-D-lactone)

CC1(O)C(O)COC1=O
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INCHI for HMDB0029884 (2-C-Methyl-1,4-erythrono-D-lactone)

InChI=1S/C5H8O4/c1-5(8)3(6)2-9-4(5)7/h3,6,8H,2H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC5H8O4
Average Molecular Weight132.1146
Monoisotopic Molecular Weight132.042258744
IUPAC Name3,4-dihydroxy-3-methyloxolan-2-one
Traditional Name3,4-dihydroxy-3-methyloxolan-2-one
CAS Registry Number18465-71-9
SMILES
CC1(O)C(O)COC1=O
InChI Identifier
InChI=1S/C5H8O4/c1-5(8)3(6)2-9-4(5)7/h3,6,8H,2H2,1H3
InChI KeyOHTGZAWPVDWARE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactones
Sub ClassGamma butyrolactones
Direct ParentGamma butyrolactones
Alternative Parents
Substituents
  • Gamma butyrolactone
  • Tetrahydrofuran
  • Tertiary alcohol
  • 1,2-diol
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic 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 Solubility94290 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility836 g/LALOGPS
logP-1.5ALOGPS
logP-1.1ChemAxon
logS0.8ALOGPS
pKa (Strongest Acidic)11.57ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity27.57 m³·mol⁻¹ChemAxon
Polarizability11.64 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]+127.73831661259
DarkChem[M-H]-121.99331661259
DeepCCS[M+H]+124.43430932474
DeepCCS[M-H]-121.43430932474
DeepCCS[M-2H]-158.00730932474
DeepCCS[M+Na]+133.00230932474
AllCCS[M+H]+128.432859911
AllCCS[M+H-H2O]+123.832859911
AllCCS[M+NH4]+132.732859911
AllCCS[M+Na]+134.032859911
AllCCS[M-H]-122.532859911
AllCCS[M+Na-2H]-124.732859911
AllCCS[M+HCOO]-127.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-C-Methyl-1,4-erythrono-D-lactoneCC1(O)C(O)COC1=O2506.9Standard polar33892256
2-C-Methyl-1,4-erythrono-D-lactoneCC1(O)C(O)COC1=O1112.0Standard non polar33892256
2-C-Methyl-1,4-erythrono-D-lactoneCC1(O)C(O)COC1=O1247.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-C-Methyl-1,4-erythrono-D-lactone,1TMS,isomer #1CC1(O[Si](C)(C)C)C(=O)OCC1O1264.9Semi standard non polar33892256
2-C-Methyl-1,4-erythrono-D-lactone,1TMS,isomer #2CC1(O)C(=O)OCC1O[Si](C)(C)C1252.4Semi standard non polar33892256
2-C-Methyl-1,4-erythrono-D-lactone,2TMS,isomer #1CC1(O[Si](C)(C)C)C(=O)OCC1O[Si](C)(C)C1370.1Semi standard non polar33892256
2-C-Methyl-1,4-erythrono-D-lactone,1TBDMS,isomer #1CC1(O[Si](C)(C)C(C)(C)C)C(=O)OCC1O1495.0Semi standard non polar33892256
2-C-Methyl-1,4-erythrono-D-lactone,1TBDMS,isomer #2CC1(O)C(=O)OCC1O[Si](C)(C)C(C)(C)C1477.9Semi standard non polar33892256
2-C-Methyl-1,4-erythrono-D-lactone,2TBDMS,isomer #1CC1(O[Si](C)(C)C(C)(C)C)C(=O)OCC1O[Si](C)(C)C(C)(C)C1798.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-C-Methyl-1,4-erythrono-D-lactone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-36702b5b35d69afb512a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-C-Methyl-1,4-erythrono-D-lactone GC-MS (2 TMS) - 70eV, Positivesplash10-0gi0-9680000000-236c42ab71edb7bfc7302017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-C-Methyl-1,4-erythrono-D-lactone 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 - 2-C-Methyl-1,4-erythrono-D-lactone 10V, Positive-QTOFsplash10-001i-3900000000-b9d38fa9491ae073c2492015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-C-Methyl-1,4-erythrono-D-lactone 20V, Positive-QTOFsplash10-00lr-2900000000-f33a119d8314cf832c942015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-C-Methyl-1,4-erythrono-D-lactone 40V, Positive-QTOFsplash10-05mo-9000000000-af9fbd69079c3699067f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-C-Methyl-1,4-erythrono-D-lactone 10V, Negative-QTOFsplash10-001i-0900000000-b0e8488454abf5430abe2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-C-Methyl-1,4-erythrono-D-lactone 20V, Negative-QTOFsplash10-001i-2900000000-4f9e1bf6985a057b84a12015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-C-Methyl-1,4-erythrono-D-lactone 40V, Negative-QTOFsplash10-0006-9000000000-6005bb31e6d37312d93b2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-C-Methyl-1,4-erythrono-D-lactone 10V, Positive-QTOFsplash10-00kb-7900000000-3652896c97777efa3f8c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-C-Methyl-1,4-erythrono-D-lactone 20V, Positive-QTOFsplash10-0005-9100000000-3ca1ac02808f0d0ad15d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-C-Methyl-1,4-erythrono-D-lactone 40V, Positive-QTOFsplash10-0005-9000000000-4c1e2a5464e15b71dac32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-C-Methyl-1,4-erythrono-D-lactone 10V, Negative-QTOFsplash10-001r-9700000000-a4e9f91a44b164c6eb402021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-C-Methyl-1,4-erythrono-D-lactone 20V, Negative-QTOFsplash10-000f-9000000000-927189b444258fb345e22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-C-Methyl-1,4-erythrono-D-lactone 40V, Negative-QTOFsplash10-0006-9000000000-a344cc293ff20d5c6c082021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart 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 IDFDB001119
KNApSAcK IDNot Available
Chemspider ID9643928
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11469098
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1811971
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.. .