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Showing metabocard for 2-Furanmethanethiol (HMDB0032915)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:39 UTC
Update Date2023-02-21 17:22:45 UTC
HMDB IDHMDB0032915
Secondary Accession Numbers
  • HMDB32915
Metabolite Identification
Common Name2-Furanmethanethiol
Description2-Furanmethanethiol, also known as 2-furfuryl mercaptan or 2-furfurylthiol, 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-Furanmethanethiol is a burnt, chocolate, and coffee tasting compound. 2-furanmethanethiol has been detected, but not quantified, in a few different foods, such as cereals and cereal products, coffee and coffee products, and fats and oils. This could make 2-furanmethanethiol a potential biomarker for the consumption of these foods.
Structure
Data?1677000165
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032915 (2-Furanmethanethiol)


  Mrv1652302102020352D          

  7  7  0  0  0  0            999 V2000
    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
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032915 (2-Furanmethanethiol)

HMDB0032915
     RDKit          3D
2-Furanmethanethiol
 13 13  0  0  0  0  0  0  0  0999 V2000
    2.6463   -0.0110   -0.5995 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381   -0.5439    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569   -0.0889    0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099   -0.7903   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758   -0.0553   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    1.0872    0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    1.0139    0.9207 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227    1.2805   -0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5513   -1.6593    0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8642   -0.1553    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440   -1.7528   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489   -0.2591   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246    1.9342    0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
M  END
Download

3D SDF for HMDB0032915 (2-Furanmethanethiol)


  Mrv1652302102020352D          

  7  7  0  0  0  0            999 V2000
    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
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032915

> <DATABASE_NAME>
hmdb

> <SMILES>
SCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6OS/c7-4-5-2-1-3-6-5/h1-3,7H,4H2

> <INCHI_KEY>
ZFFTZDQKIXPDAF-UHFFFAOYSA-N

> <FORMULA>
C5H6OS

> <MOLECULAR_WEIGHT>
114.166

> <EXACT_MASS>
114.013935504

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
11.78351108406553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(furan-2-yl)methanethiol

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.3616046286666668

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.712609861927252

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9027841695920684

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
31.447400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-furanmethanethiol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032915 (2-Furanmethanethiol)

HMDB0032915
     RDKit          3D
2-Furanmethanethiol
 13 13  0  0  0  0  0  0  0  0999 V2000
    2.6463   -0.0110   -0.5995 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381   -0.5439    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569   -0.0889    0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099   -0.7903   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758   -0.0553   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    1.0872    0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    1.0139    0.9207 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227    1.2805   -0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5513   -1.6593    0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8642   -0.1553    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440   -1.7528   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489   -0.2591   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246    1.9342    0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
M  END
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PDB for HMDB0032915 (2-Furanmethanethiol)

HEADER    PROTEIN                                 10-FEB-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-FEB-20         0                                  
HETATM    1  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0      -0.274   4.390   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    5    7                                                       
CONECT    5    2    4    6                                                  
CONECT    6    3    5                                                       
CONECT    7    4                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0032915 (2-Furanmethanethiol)

COMPND    HMDB0032915
HETATM    1  S1  UNL     1       2.646  -0.011  -0.599  1.00  0.00           S  
HETATM    2  C1  UNL     1       1.538  -0.544   0.720  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.157  -0.089   0.519  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.810  -0.790  -0.162  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.976  -0.055  -0.146  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.667   1.087   0.557  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.409   1.014   0.921  1.00  0.00           O  
HETATM    8  H1  UNL     1       3.123   1.280  -0.424  1.00  0.00           H  
HETATM    9  H2  UNL     1       1.551  -1.659   0.726  1.00  0.00           H  
HETATM   10  H3  UNL     1       1.864  -0.155   1.724  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.744  -1.753  -0.650  1.00  0.00           H  
HETATM   12  H5  UNL     1      -2.949  -0.259  -0.566  1.00  0.00           H  
HETATM   13  H6  UNL     1      -2.325   1.934   0.794  1.00  0.00           H  
CONECT    1    2    8
CONECT    2    3    9   10
CONECT    3    4    4    7
CONECT    4    5   11
CONECT    5    6    6   12
CONECT    6    7   13
END
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SMILES for HMDB0032915 (2-Furanmethanethiol)

SCC1=CC=CO1
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INCHI for HMDB0032915 (2-Furanmethanethiol)

InChI=1S/C5H6OS/c7-4-5-2-1-3-6-5/h1-3,7H,4H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-FurfurylthiolMeSH
(2-Furanyl)methylmercaptanHMDB
2-(Mercaptomethyl)furanHMDB
2-FuranmethanthiolHMDB
2-Furfuryl mercaptanHMDB
2-FurfurylmercaptanHMDB
2-FurylmethanethiolHMDB
2-Furylmethyl mercaptanHMDB
2-MercaptomethylfuranHMDB
alpha-Furfuryl mercaptanHMDB
FEMA 2493HMDB
Furfuryl mercaptanHMDB
Furfuryl thiolHMDB
Chemical FormulaC5H6OS
Average Molecular Weight114.166
Monoisotopic Molecular Weight114.013935504
IUPAC Name(furan-2-yl)methanethiol
Traditional Name2-furanmethanethiol
CAS Registry Number98-02-2
SMILES
SCC1=CC=CO1
InChI Identifier
InChI=1S/C5H6OS/c7-4-5-2-1-3-6-5/h1-3,7H,4H2
InChI KeyZFFTZDQKIXPDAF-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
  • Alkylthiol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • 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
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point113.00 to 115.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point263.00 to 265.00 °C. @ 17.00 mm HgThe Good Scents Company Information System
Water Solubility5000 mg/L @ 20 °C (exp)The Good Scents Company Information System
LogP1.389 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.5 g/LALOGPS
logP1.68ALOGPS
logP1.36ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)9.71ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity31.45 m³·mol⁻¹ChemAxon
Polarizability11.78 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]+120.27231661259
DarkChem[M-H]-116.01631661259
DeepCCS[M+H]+125.33630932474
DeepCCS[M-H]-123.4430932474
DeepCCS[M-2H]-158.95730932474
DeepCCS[M+Na]+133.46330932474
AllCCS[M+H]+121.832859911
AllCCS[M+H-H2O]+116.932859911
AllCCS[M+NH4]+126.532859911
AllCCS[M+Na]+127.832859911
AllCCS[M-H]-121.732859911
AllCCS[M+Na-2H]-124.732859911
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. Predicted by Afia on May 17, 2022.3.49 minutes32390414
Predicted by Siyang on May 30, 202213.7935 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.27 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid125.4 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1501.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid550.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid215.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid388.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid267.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid511.1 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 Acid713.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)817.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1125.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid369.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1138.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid423.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid431.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate638.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA498.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water125.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-FuranmethanethiolSCC1=CC=CO11447.6Standard polar33892256
2-FuranmethanethiolSCC1=CC=CO1893.1Standard non polar33892256
2-FuranmethanethiolSCC1=CC=CO1894.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Furanmethanethiol,1TMS,isomer #1C[Si](C)(C)SCC1=CC=CO11157.9Semi standard non polar33892256
2-Furanmethanethiol,1TMS,isomer #1C[Si](C)(C)SCC1=CC=CO11126.5Standard non polar33892256
2-Furanmethanethiol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SCC1=CC=CO11388.9Semi standard non polar33892256
2-Furanmethanethiol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SCC1=CC=CO11343.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Furanmethanethiol EI-B (Non-derivatized)splash10-0ue9-9100000000-01c988ea4c8eef60d16c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Furanmethanethiol EI-B (Non-derivatized)splash10-0ue9-9100000000-01c988ea4c8eef60d16c2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Furanmethanethiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9100000000-a94020ddac754edea3702016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Furanmethanethiol 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-Furanmethanethiol 10V, Positive-QTOFsplash10-014i-0900000000-f8e91e8f9a5b40eac2912016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furanmethanethiol 20V, Positive-QTOFsplash10-014i-3900000000-a15deda158b31ee0e33e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furanmethanethiol 40V, Positive-QTOFsplash10-0fss-9100000000-c800318a19d707f6b2d32016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furanmethanethiol 10V, Negative-QTOFsplash10-03di-0900000000-f0c281eb15b0bff100192016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furanmethanethiol 20V, Negative-QTOFsplash10-03di-2900000000-d9157cee98fb1daf0ec42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furanmethanethiol 40V, Negative-QTOFsplash10-001r-9000000000-ea5a0f8e2434e395615a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furanmethanethiol 10V, Positive-QTOFsplash10-0159-9800000000-8c12ca5ecc837c0731272021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furanmethanethiol 20V, Positive-QTOFsplash10-001i-9000000000-139239f602a436a37a6e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furanmethanethiol 40V, Positive-QTOFsplash10-0udi-9000000000-1f143fcea9390cfb439a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furanmethanethiol 10V, Negative-QTOFsplash10-03di-0900000000-0c2791eec433b6af94242021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furanmethanethiol 20V, Negative-QTOFsplash10-03di-9800000000-c37886908e30e74f40bb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furanmethanethiol 40V, Negative-QTOFsplash10-0532-9100000000-44b4243f8baaea957d792021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-22Wishart 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+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 IDFDB010898
KNApSAcK IDNot Available
Chemspider ID7085
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7363
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1057511
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.. .