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Showing metabocard for Pyrazinemethanethiol (HMDB0036186)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:14:46 UTC
Update Date2023-02-21 17:25:12 UTC
HMDB IDHMDB0036186
Secondary Accession Numbers
  • HMDB36186
Metabolite Identification
Common NamePyrazinemethanethiol
DescriptionPyrazinemethanethiol belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. Pyrazinemethanethiol is a meaty and roasted in sugar syrup tasting compound. Based on a literature review very few articles have been published on Pyrazinemethanethiol.
Structure
Data?1677000312
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036186 (Pyrazinemethanethiol)


  Mrv0541 05061308552D          

  8  8  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  1  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036186 (Pyrazinemethanethiol)

HMDB0036186
     RDKit          3D
Pyrazinemethanethiol
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.8016    0.3219    0.7585 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7558   -0.8830   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591   -0.3578   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321    0.4502   -1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868    0.8958   -1.0349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234    0.5764   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7270   -0.2307    0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660   -0.6736    0.9242 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430    1.6068    0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148   -1.0527   -1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666   -1.8646    0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4971    0.7279   -1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2235    0.9701   -0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3792   -0.4865    1.7994 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  8  2  0
  8  3  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  4 12  1  0
  6 13  1  0
  7 14  1  0
M  END
Download

3D SDF for HMDB0036186 (Pyrazinemethanethiol)


  Mrv0541 05061308552D          

  8  8  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  1  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036186

> <DATABASE_NAME>
hmdb

> <SMILES>
SCC1=CN=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2

> <INCHI_KEY>
VQFGDOHENLRPFB-UHFFFAOYSA-N

> <FORMULA>
C5H6N2S

> <MOLECULAR_WEIGHT>
126.18

> <EXACT_MASS>
126.025168892

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.654657241298716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyrazin-2-ylmethanethiol

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
-0.10416344766666669

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.74565138620839

> <JCHEM_PKA_STRONGEST_BASIC>
0.6593476371987201

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
34.164899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrazinemethanethiol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036186 (Pyrazinemethanethiol)

HMDB0036186
     RDKit          3D
Pyrazinemethanethiol
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.8016    0.3219    0.7585 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7558   -0.8830   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591   -0.3578   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321    0.4502   -1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868    0.8958   -1.0349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234    0.5764   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7270   -0.2307    0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660   -0.6736    0.9242 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430    1.6068    0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148   -1.0527   -1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666   -1.8646    0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4971    0.7279   -1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2235    0.9701   -0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3792   -0.4865    1.7994 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  8  2  0
  8  3  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  4 12  1  0
  6 13  1  0
  7 14  1  0
M  END
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PDB for HMDB0036186 (Pyrazinemethanethiol)

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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    8  S   UNK     0       0.000   4.620   0.000  0.00  0.00           S+0
CONECT    1    2    6                                                       
CONECT    2    1    7                                                       
CONECT    3    5    6                                                       
CONECT    4    5    8                                                       
CONECT    5    3    4    7                                                  
CONECT    6    1    3                                                       
CONECT    7    2    5                                                       
CONECT    8    4                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0036186 (Pyrazinemethanethiol)

COMPND    HMDB0036186
HETATM    1  S1  UNL     1       2.802   0.322   0.759  1.00  0.00           S  
HETATM    2  C1  UNL     1       1.756  -0.883  -0.105  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.359  -0.358  -0.091  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.132   0.450  -1.089  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.387   0.896  -1.035  1.00  0.00           N  
HETATM    6  C4  UNL     1      -2.223   0.576  -0.007  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.727  -0.231   0.987  1.00  0.00           C  
HETATM    8  N2  UNL     1      -0.466  -0.674   0.924  1.00  0.00           N  
HETATM    9  H1  UNL     1       2.243   1.607   0.496  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.115  -1.053  -1.141  1.00  0.00           H  
HETATM   11  H3  UNL     1       1.767  -1.865   0.450  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.497   0.728  -1.923  1.00  0.00           H  
HETATM   13  H5  UNL     1      -3.224   0.970  -0.025  1.00  0.00           H  
HETATM   14  H6  UNL     1      -2.379  -0.487   1.799  1.00  0.00           H  
CONECT    1    2    9
CONECT    2    3   10   11
CONECT    3    4    4    8
CONECT    4    5   12
CONECT    5    6    6
CONECT    6    7   13
CONECT    7    8    8   14
END
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SMILES for HMDB0036186 (Pyrazinemethanethiol)

SCC1=CN=CC=N1
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INCHI for HMDB0036186 (Pyrazinemethanethiol)

InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-(Mercaptomethyl)pyrazineHMDB
2-Mercaptomethyl-pyrazineHMDB
2-MercaptomethylpyrazineHMDB
2-PyrazinemethanethiolHMDB
Pyrazinylmethyl mercaptanHMDB
Chemical FormulaC5H6N2S
Average Molecular Weight126.18
Monoisotopic Molecular Weight126.025168892
IUPAC Namepyrazin-2-ylmethanethiol
Traditional Namepyrazinemethanethiol
CAS Registry Number59021-02-2
SMILES
SCC1=CN=CC=N1
InChI Identifier
InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2
InChI KeyVQFGDOHENLRPFB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrazines
Direct ParentPyrazines
Alternative Parents
Substituents
  • Pyrazine
  • Heteroaromatic compound
  • Azacycle
  • Alkylthiol
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point44.00 to 45.00 °C. @ 0.07 mm HgThe Good Scents Company Information System
Water Solubility40750 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.633 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.43 g/LALOGPS
logP0.77ALOGPS
logP-0.1ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)9.75ChemAxon
pKa (Strongest Basic)0.66ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.16 m³·mol⁻¹ChemAxon
Polarizability12.65 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]+123.52931661259
DarkChem[M-H]-120.85931661259
DeepCCS[M+H]+124.78630932474
DeepCCS[M-H]-122.0130932474
DeepCCS[M-2H]-158.38230932474
DeepCCS[M+Na]+133.21530932474
AllCCS[M+H]+126.432859911
AllCCS[M+H-H2O]+121.632859911
AllCCS[M+NH4]+130.932859911
AllCCS[M+Na]+132.232859911
AllCCS[M-H]-125.232859911
AllCCS[M+Na-2H]-127.932859911
AllCCS[M+HCOO]-130.832859911

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, 2022.1.64 minutes32390414
Predicted by Siyang on May 30, 202210.8611 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.99 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid55.7 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1370.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid407.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid162.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid292.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid84.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid306.2 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 Acid446.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)125.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid871.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid39.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid767.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid272.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid319.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate465.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA362.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water166.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PyrazinemethanethiolSCC1=CN=CC=N11798.6Standard polar33892256
PyrazinemethanethiolSCC1=CN=CC=N11253.1Standard non polar33892256
PyrazinemethanethiolSCC1=CN=CC=N11205.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Pyrazinemethanethiol,1TMS,isomer #1C[Si](C)(C)SCC1=CN=CC=N11438.0Semi standard non polar33892256
Pyrazinemethanethiol,1TMS,isomer #1C[Si](C)(C)SCC1=CN=CC=N11306.9Standard non polar33892256
Pyrazinemethanethiol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SCC1=CN=CC=N11693.8Semi standard non polar33892256
Pyrazinemethanethiol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SCC1=CN=CC=N11529.4Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pyrazinemethanethiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9200000000-5efd5bf63da495118c892017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyrazinemethanethiol 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 - Pyrazinemethanethiol 10V, Positive-QTOFsplash10-004i-0900000000-da6701422a8d2387f7372016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrazinemethanethiol 20V, Positive-QTOFsplash10-004i-1900000000-2d06f2a203219d35abe42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrazinemethanethiol 40V, Positive-QTOFsplash10-0fk9-9100000000-485e822cc2d30379ca802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrazinemethanethiol 10V, Negative-QTOFsplash10-004i-0900000000-b56b114821f78619a46a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrazinemethanethiol 20V, Negative-QTOFsplash10-004i-4900000000-b7e71895bc474b3dad082016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrazinemethanethiol 40V, Negative-QTOFsplash10-00bc-9100000000-a3efa98db5dcfa33262d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrazinemethanethiol 10V, Negative-QTOFsplash10-004i-2900000000-d71cfc51816d142fc65d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrazinemethanethiol 20V, Negative-QTOFsplash10-004i-4900000000-bf28f3f254d0176d03cd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrazinemethanethiol 40V, Negative-QTOFsplash10-060r-9000000000-c3edd40e09e9a5fe43042021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrazinemethanethiol 10V, Positive-QTOFsplash10-004i-1900000000-7cedad15a07dd8b2ad332021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrazinemethanethiol 20V, Positive-QTOFsplash10-002f-9700000000-1a5306f9bf78a1c094602021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrazinemethanethiol 40V, Positive-QTOFsplash10-0uxr-9000000000-f2bb654d41eaf50f05a32021-09-25Wishart 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-H]-)2023-02-04FELIX labView Spectrum
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 IDFDB015040
KNApSAcK IDNot Available
Chemspider ID55976
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62145
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1031461
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.. .