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Showing metabocard for 2-Thiophenecarboxaldehyde (HMDB0029717)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:13 UTC
Update Date2023-02-21 17:19:06 UTC
HMDB IDHMDB0029717
Secondary Accession Numbers
  • HMDB29717
Metabolite Identification
Common Name2-Thiophenecarboxaldehyde
Description2-Thiophenecarboxaldehyde, also known as alpha-formylthiophene or 2-thienylaldehyde, belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring. 2-Thiophenecarboxaldehyde is a sulfurous tasting compound. 2-Thiophenecarboxaldehyde has been detected, but not quantified in, asparagus (Asparagus officinalis). This could make 2-thiophenecarboxaldehyde a potential biomarker for the consumption of these foods. 2-Thiophenecarboxaldehyde is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 2-Thiophenecarboxaldehyde.
Structure
Data?1676999946
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029717 (2-Thiophenecarboxaldehyde)


  Mrv0541 02241217112D          

  7  7  0  0  0  0            999 V2000
   -0.4530    0.6184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780    0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780   -0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530   -0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830   -0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    0.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
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3D MOL for HMDB0029717 (2-Thiophenecarboxaldehyde)

HMDB0029717
     RDKit          3D
2-Thiophenecarboxaldehyde
 11 11  0  0  0  0  0  0  0  0999 V2000
    2.9065   -0.6120    0.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740    0.3664    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066    0.2911    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   -0.7865   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029   -0.5946   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652    0.6598    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4315    1.5355    0.3539 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.3113    0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237   -1.7561   -0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194   -1.4031   -0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194    0.9882    0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  2  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
M  END
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3D SDF for HMDB0029717 (2-Thiophenecarboxaldehyde)


  Mrv0541 02241217112D          

  7  7  0  0  0  0            999 V2000
   -0.4530    0.6184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780    0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780   -0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530   -0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830   -0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    0.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029717

> <DATABASE_NAME>
hmdb

> <SMILES>
O=CC1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C5H4OS/c6-4-5-2-1-3-7-5/h1-4H

> <INCHI_KEY>
CNUDBTRUORMMPA-UHFFFAOYSA-N

> <FORMULA>
C5H4OS

> <MOLECULAR_WEIGHT>
112.15

> <EXACT_MASS>
111.99828544

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.668777131821445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
thiophene-2-carbaldehyde

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.5986295336666663

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.5208759426897895

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
29.5319

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiophene-2-carboxaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0029717 (2-Thiophenecarboxaldehyde)

HMDB0029717
     RDKit          3D
2-Thiophenecarboxaldehyde
 11 11  0  0  0  0  0  0  0  0999 V2000
    2.9065   -0.6120    0.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740    0.3664    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066    0.2911    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   -0.7865   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029   -0.5946   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652    0.6598    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4315    1.5355    0.3539 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.3113    0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237   -1.7561   -0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194   -1.4031   -0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194    0.9882    0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  2  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
M  END
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PDB for HMDB0029717 (2-Thiophenecarboxaldehyde)

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  S   UNK     0      -0.846   1.154   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0      -2.386   0.692   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.386  -0.846   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.846  -1.308   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.078  -0.076   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.462  -0.076   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.386   1.308   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0029717 (2-Thiophenecarboxaldehyde)

COMPND    HMDB0029717
HETATM    1  O1  UNL     1       2.906  -0.612   0.021  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.174   0.366   0.219  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.707   0.291   0.114  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.077  -0.787  -0.199  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.403  -0.595  -0.230  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.865   0.660   0.052  1.00  0.00           C  
HETATM    7  S1  UNL     1      -0.432   1.536   0.354  1.00  0.00           S  
HETATM    8  H1  UNL     1       2.605   1.311   0.478  1.00  0.00           H  
HETATM    9  H2  UNL     1       0.424  -1.756  -0.409  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.119  -1.403  -0.472  1.00  0.00           H  
HETATM   11  H4  UNL     1      -2.919   0.988   0.071  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    8
CONECT    3    4    4    7
CONECT    4    5    9
CONECT    5    6    6   10
CONECT    6    7   11
END
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SMILES for HMDB0029717 (2-Thiophenecarboxaldehyde)

O=CC1=CC=CS1
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INCHI for HMDB0029717 (2-Thiophenecarboxaldehyde)

InChI=1S/C5H4OS/c6-4-5-2-1-3-7-5/h1-4H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-ThienylaldehydeChEBI
alpha-FormylthiopheneChEBI
a-FormylthiopheneGenerator
Α-formylthiopheneGenerator
2-Thiophene carboxaldehydeMeSH
2-Carboxaldehyde-thiopheneHMDB
2-FormylthiopheneHMDB
2-ThienalHMDB
2-ThienaldehydeHMDB
2-ThienylcarboxaldehydeHMDB
2-ThiophenaldehydeHMDB
2-ThiophencarboxaldehydeHMDB
2-Thiophene carboxyaldehydeHMDB
2-ThiophenealdehydeHMDB
2-ThiophenecarbaldehydeHMDB
2-Thiophenic aldehydeHMDB
a-ThenaldehydeHMDB
alpha -FormylthiopheneHMDB
alpha -ThiophenecarboxaldehydeHMDB
alpha-ThiophenecarboxaldehydeHMDB
ThenaldehydeHMDB
Thiophen-2-carboxaldehydeHMDB
Thiophene-2-aldehydeHMDB
Thiophene-2-carbaldehydeHMDB
Thiophene-2-carboxaldehydeHMDB
ThiophenecarboxaldehydeHMDB
2-ThiophenecarboxaldehydeMeSH
Chemical FormulaC5H4OS
Average Molecular Weight112.15
Monoisotopic Molecular Weight111.99828544
IUPAC Namethiophene-2-carbaldehyde
Traditional Namethiophene-2-carboxaldehyde
CAS Registry Number98-03-3
SMILES
O=CC1=CC=CS1
InChI Identifier
InChI=1S/C5H4OS/c6-4-5-2-1-3-7-5/h1-4H
InChI KeyCNUDBTRUORMMPA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl-aldehydes
Alternative Parents
Substituents
  • Aryl-aldehyde
  • Heteroaromatic compound
  • Thiophene
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point75.00 to 77.00 °C. @ 11.00 mm HgThe Good Scents Company Information System
Water Solubility14400 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.02Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.31 g/LALOGPS
logP1ALOGPS
logP1.6ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity29.53 m³·mol⁻¹ChemAxon
Polarizability10.67 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]+118.27531661259
DarkChem[M-H]-114.17231661259
DeepCCS[M+H]+126.42330932474
DeepCCS[M-H]-124.43230932474
DeepCCS[M-2H]-159.93930932474
DeepCCS[M+Na]+134.06230932474
AllCCS[M+H]+120.732859911
AllCCS[M+H-H2O]+115.732859911
AllCCS[M+NH4]+125.332859911
AllCCS[M+Na]+126.632859911
AllCCS[M-H]-120.632859911
AllCCS[M+Na-2H]-123.632859911
AllCCS[M+HCOO]-126.932859911

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, 2022.3.57 minutes32390414
Predicted by Siyang on May 30, 202212.8488 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.18 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1393.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid529.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid197.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid379.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid248.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid453.1 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 Acid508.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)516.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1032.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid344.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1015.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid372.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid377.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate597.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA472.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water168.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-ThiophenecarboxaldehydeO=CC1=CC=CS11667.2Standard polar33892256
2-ThiophenecarboxaldehydeO=CC1=CC=CS1942.1Standard non polar33892256
2-ThiophenecarboxaldehydeO=CC1=CC=CS1998.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Thiophenecarboxaldehyde EI-B (Non-derivatized)splash10-03di-7900000000-d6371ed8fe6f2eccb3cc2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Thiophenecarboxaldehyde EI-B (Non-derivatized)splash10-03di-7900000000-d6371ed8fe6f2eccb3cc2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Thiophenecarboxaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-9500000000-93e6893bbe030bf1e3302016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Thiophenecarboxaldehyde 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-Thiophenecarboxaldehyde 10V, Positive-QTOFsplash10-03di-0900000000-1f60969e296f3b0cba412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Thiophenecarboxaldehyde 20V, Positive-QTOFsplash10-03di-0900000000-4dd8fbbe8bbb195dd6de2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Thiophenecarboxaldehyde 40V, Positive-QTOFsplash10-02t9-9300000000-907e39afe536b02193622016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Thiophenecarboxaldehyde 10V, Negative-QTOFsplash10-03di-0900000000-a72fed5f995d0bbaa8e12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Thiophenecarboxaldehyde 20V, Negative-QTOFsplash10-03di-4900000000-62c0ff82f0c2e417c6df2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Thiophenecarboxaldehyde 40V, Negative-QTOFsplash10-0a4i-9000000000-f11e25c50e939d7018cf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Thiophenecarboxaldehyde 10V, Negative-QTOFsplash10-001i-9000000000-261d8f0336e5a80435f72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Thiophenecarboxaldehyde 20V, Negative-QTOFsplash10-001i-9000000000-7d99ce9954aa98dbedf62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Thiophenecarboxaldehyde 40V, Negative-QTOFsplash10-001i-9000000000-7d99ce9954aa98dbedf62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Thiophenecarboxaldehyde 10V, Positive-QTOFsplash10-03di-1900000000-dbf11d54f4c86853a52c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Thiophenecarboxaldehyde 20V, Positive-QTOFsplash10-01p6-9300000000-8151151ad5fd7bb239502021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Thiophenecarboxaldehyde 40V, Positive-QTOFsplash10-000f-9000000000-365c4640a0ff0b9aabc42021-09-22Wishart 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

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDFDB000911
KNApSAcK IDNot Available
Chemspider ID7086
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7364
PDB IDNot Available
ChEBI ID87301
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1181011
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.. .