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Showing metabocard for 2-(Methoxymethyl)furan (HMDB0034247)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:03:00 UTC
Update Date2023-02-21 17:24:06 UTC
HMDB IDHMDB0034247
Secondary Accession Numbers
  • HMDB34247
Metabolite Identification
Common Name2-(Methoxymethyl)furan
Description2-(Methoxymethyl)furan belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. 2-(Methoxymethyl)furan is a coffee and roasted tasting compound. 2-(Methoxymethyl)furan has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, nuts, and robusta coffees (Coffea canephora). This could make 2-(methoxymethyl)furan a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-(Methoxymethyl)furan.
Structure
Data?1677000246
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034247 (2-(Methoxymethyl)furan)


  Mrv0541 05061307402D          

  8  8  0  0  0  0            999 V2000
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  6  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
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3D MOL for HMDB0034247 (2-(Methoxymethyl)furan)

HMDB0034247
     RDKit          3D
2-(Methoxymethyl)furan
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.3689    0.2336    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238   -0.0163   -0.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829   -0.7220   -0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654   -0.0862   -0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002   -0.6939   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    0.1681    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963    1.2627    0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5405    1.0533    0.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287   -0.6709    1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6010    0.8785    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3594    0.7578    0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9161   -1.7732   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7599   -0.8246   -2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964   -1.6657   -0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875   -0.0260    0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2453    2.1245    0.9728 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
  6  7  2  0
  7  8  1  0
  8  4  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
M  END
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3D SDF for HMDB0034247 (2-(Methoxymethyl)furan)


  Mrv0541 05061307402D          

  8  8  0  0  0  0            999 V2000
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  6  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034247

> <DATABASE_NAME>
hmdb

> <SMILES>
COCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O2/c1-7-5-6-3-2-4-8-6/h2-4H,5H2,1H3

> <INCHI_KEY>
GANSPRKOWQQXPE-UHFFFAOYSA-N

> <FORMULA>
C6H8O2

> <MOLECULAR_WEIGHT>
112.1265

> <EXACT_MASS>
112.0524295

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.8998361162248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(methoxymethyl)furan

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
0.9092691963333336

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3644091320611342

> <JCHEM_POLAR_SURFACE_AREA>
22.37

> <JCHEM_REFRACTIVITY>
30.016000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
furan, 2-(methoxymethyl)-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0034247 (2-(Methoxymethyl)furan)

HMDB0034247
     RDKit          3D
2-(Methoxymethyl)furan
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.3689    0.2336    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238   -0.0163   -0.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829   -0.7220   -0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654   -0.0862   -0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002   -0.6939   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    0.1681    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963    1.2627    0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5405    1.0533    0.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287   -0.6709    1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6010    0.8785    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3594    0.7578    0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9161   -1.7732   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7599   -0.8246   -2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964   -1.6657   -0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875   -0.0260    0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2453    2.1245    0.9728 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
  6  7  2  0
  7  8  1  0
  8  4  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
M  END
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PDB for HMDB0034247 (2-(Methoxymethyl)furan)

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      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    3    4                                                       
CONECT    3    2    6                                                       
CONECT    4    2    8                                                       
CONECT    5    6    7                                                       
CONECT    6    3    5    8                                                  
CONECT    7    1    5                                                       
CONECT    8    4    6                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0034247 (2-(Methoxymethyl)furan)

COMPND    HMDB0034247
HETATM    1  C1  UNL     1      -2.369   0.234   0.569  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.024  -0.016  -0.725  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.883  -0.722  -0.951  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.365  -0.086  -0.427  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.600  -0.694  -0.512  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.509   0.168   0.064  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.796   1.263   0.476  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.540   1.053   0.159  1.00  0.00           O  
HETATM    9  H1  UNL     1      -2.529  -0.671   1.187  1.00  0.00           H  
HETATM   10  H2  UNL     1      -1.601   0.878   1.036  1.00  0.00           H  
HETATM   11  H3  UNL     1      -3.359   0.758   0.563  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.916  -1.773  -0.567  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.760  -0.825  -2.054  1.00  0.00           H  
HETATM   14  H6  UNL     1       1.796  -1.666  -0.953  1.00  0.00           H  
HETATM   15  H7  UNL     1       3.587  -0.026   0.153  1.00  0.00           H  
HETATM   16  H8  UNL     1       2.245   2.125   0.973  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3
CONECT    3    4   12   13
CONECT    4    5    5    8
CONECT    5    6   14
CONECT    6    7    7   15
CONECT    7    8   16
END
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SMILES for HMDB0034247 (2-(Methoxymethyl)furan)

COCC1=CC=CO1
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INCHI for HMDB0034247 (2-(Methoxymethyl)furan)

InChI=1S/C6H8O2/c1-7-5-6-3-2-4-8-6/h2-4H,5H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-(Methoxymethyl)-furanHMDB
2-(Methoxymethyl)furan, 9ciHMDB
2-Furfuryl methyl etherHMDB
FEMA 3159HMDB
Furfuryl methyl etherHMDB
Methyl furfuryl etherHMDB
Chemical FormulaC6H8O2
Average Molecular Weight112.1265
Monoisotopic Molecular Weight112.0524295
IUPAC Name2-(methoxymethyl)furan
Traditional Namefuran, 2-(methoxymethyl)-
CAS Registry Number13679-46-4
SMILES
COCC1=CC=CO1
InChI Identifier
InChI=1S/C6H8O2/c1-7-5-6-3-2-4-8-6/h2-4H,5H2,1H3
InChI KeyGANSPRKOWQQXPE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point134.00 to 135.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility11270 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.009 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility15.1 g/LALOGPS
logP0.94ALOGPS
logP0.91ChemAxon
logS-0.87ALOGPS
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area22.37 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity30.02 m³·mol⁻¹ChemAxon
Polarizability11.9 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+120.62631661259
DarkChem[M-H]-118.29231661259
DeepCCS[M+H]+128.24230932474
DeepCCS[M-H]-126.34730932474
DeepCCS[M-2H]-161.72930932474
DeepCCS[M+Na]+136.07930932474
AllCCS[M+H]+122.132859911
AllCCS[M+H-H2O]+117.232859911
AllCCS[M+NH4]+126.732859911
AllCCS[M+Na]+128.132859911
AllCCS[M-H]-121.832859911
AllCCS[M+Na-2H]-124.432859911
AllCCS[M+HCOO]-127.232859911

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. Predicted by Afia on May 17, 2022.2.76 minutes32390414
Predicted by Siyang on May 30, 202212.7992 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.64 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1255.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid489.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid184.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid322.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid129.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid382.3 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 Acid602.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)283.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1054.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid373.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1055.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid353.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid363.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate565.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA476.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water93.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(Methoxymethyl)furanCOCC1=CC=CO11194.5Standard polar33892256
2-(Methoxymethyl)furanCOCC1=CC=CO1827.8Standard non polar33892256
2-(Methoxymethyl)furanCOCC1=CC=CO1816.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-(Methoxymethyl)furan GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9100000000-a4e3b4ef378d4d144adc2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(Methoxymethyl)furan 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-(Methoxymethyl)furan 10V, Positive-QTOFsplash10-03di-0900000000-75d9ce1e6a2af6a961ac2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methoxymethyl)furan 20V, Positive-QTOFsplash10-03di-3900000000-da21835515af802149b42016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methoxymethyl)furan 40V, Positive-QTOFsplash10-0a4i-9000000000-44a57450dacc3823bed52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methoxymethyl)furan 10V, Negative-QTOFsplash10-03di-0900000000-de8b7b39beb140653f1f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methoxymethyl)furan 20V, Negative-QTOFsplash10-03di-4900000000-be21239a502e3576d1ce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methoxymethyl)furan 40V, Negative-QTOFsplash10-0ugj-9000000000-f7359c12c3c391f7f1822016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methoxymethyl)furan 10V, Negative-QTOFsplash10-03xr-9700000000-a3ae29e0f2ffce27c0bd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methoxymethyl)furan 20V, Negative-QTOFsplash10-014i-9000000000-4f982eb2066fe9bf837a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methoxymethyl)furan 40V, Negative-QTOFsplash10-014j-9000000000-b58595efa6d1182d2daf2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methoxymethyl)furan 10V, Positive-QTOFsplash10-00m0-9000000000-d2ca72e3e5f31ece52172021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methoxymethyl)furan 20V, Positive-QTOFsplash10-001i-9000000000-817305795358b193bf912021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methoxymethyl)furan 40V, Positive-QTOFsplash10-001i-9000000000-29fcfd206d1caa228b5b2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H 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+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 IDFDB012560
KNApSAcK IDNot Available
Chemspider ID55566
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61661
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1024351
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.. .