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Showing metabocard for 3-Methyl sulfolene (HMDB0059667)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-11-28 09:41:33 UTC
Update Date2023-02-21 17:29:11 UTC
HMDB IDHMDB0059667
Secondary Accession Numbers
  • HMDB59667
Metabolite Identification
Common Name3-Methyl sulfolene
Description3-Methyl sulfolene belongs to the class of organic compounds known as dihydrothiophenes. Dihydrothiophenes are compounds containing a dihydrothiophene moiety, which is a thiophene derivative with only one double bond. 3-Methyl sulfolene is an extremely weak acidic (essentially neutral) compound (based on its pKa).
Structure
Data?1677000551
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059667 (3-Methyl sulfolene)


  Mrv0541 11281209352D          

  8  8  0  0  0  0            999 V2000
   -0.6482    0.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3627    0.9605    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3627    1.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0662    1.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0662    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877    0.9605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752    0.2461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7807    0.5480    0.0000 C   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  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
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3D MOL for HMDB0059667 (3-Methyl sulfolene)

HMDB0059667
     RDKit          3D
3-Methyl sulfolene
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.1061   -0.1191    0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946   -0.0848    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -1.1140    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4483   -0.9838   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067    0.7832   -0.3630 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.3740    1.2837   -1.5128 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    1.2554    0.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1615    1.1087   -0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404   -0.7725    1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8236   -0.4907   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3716    0.8926    1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946   -2.0872    0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2013   -1.4558    0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959   -1.4020   -1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775    2.0566   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271    1.1296   -1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  8  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  8 15  1  0
  8 16  1  0
M  END
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3D SDF for HMDB0059667 (3-Methyl sulfolene)


  Mrv0541 11281209352D          

  8  8  0  0  0  0            999 V2000
   -0.6482    0.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3627    0.9605    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3627    1.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0662    1.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0662    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877    0.9605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752    0.2461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7807    0.5480    0.0000 C   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  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059667

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CCS(=O)(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O2S/c1-5-2-3-8(6,7)4-5/h2H,3-4H2,1H3

> <INCHI_KEY>
FAYFWMOSHFCQPG-UHFFFAOYSA-N

> <FORMULA>
C5H8O2S

> <MOLECULAR_WEIGHT>
132.181

> <EXACT_MASS>
132.02450019

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.8812261423505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-2,5-dihydro-1λ⁶-thiophene-1,1-dione

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-0.39754130633333284

> <ALOGPS_LOGS>
-0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.214608434242507

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.106955317070867

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
32.9986

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylsulfolene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0059667 (3-Methyl sulfolene)

HMDB0059667
     RDKit          3D
3-Methyl sulfolene
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.1061   -0.1191    0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946   -0.0848    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -1.1140    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4483   -0.9838   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067    0.7832   -0.3630 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.3740    1.2837   -1.5128 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    1.2554    0.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1615    1.1087   -0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404   -0.7725    1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8236   -0.4907   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3716    0.8926    1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946   -2.0872    0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2013   -1.4558    0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959   -1.4020   -1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775    2.0566   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271    1.1296   -1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  8  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  8 15  1  0
  8 16  1  0
M  END
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PDB for HMDB0059667 (3-Methyl sulfolene)

HEADER    PROTEIN                                 28-NOV-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-NOV-12         0                                  
HETATM    1  C   UNK     0      -1.210   1.023   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      -2.544   1.793   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0      -2.544   3.333   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.124   3.333   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.124   1.793   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.084   1.793   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -3.314   0.459   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.457   1.023   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3    6    7                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4    8                                                  
CONECT    6    2                                                            
CONECT    7    2                                                            
CONECT    8    5                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0059667 (3-Methyl sulfolene)

COMPND    HMDB0059667
HETATM    1  C1  UNL     1      -2.106  -0.119   0.707  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.695  -0.085   0.142  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.095  -1.114   0.255  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.448  -0.984  -0.328  1.00  0.00           C  
HETATM    5  S1  UNL     1       1.607   0.783  -0.363  1.00  0.00           S  
HETATM    6  O1  UNL     1       2.374   1.284  -1.513  1.00  0.00           O  
HETATM    7  O2  UNL     1       2.076   1.255   0.958  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.162   1.109  -0.546  1.00  0.00           C  
HETATM    9  H1  UNL     1      -2.140  -0.773   1.597  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.824  -0.491  -0.028  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.372   0.893   1.048  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.195  -2.087   0.769  1.00  0.00           H  
HETATM   13  H5  UNL     1       2.201  -1.456   0.333  1.00  0.00           H  
HETATM   14  H6  UNL     1       1.496  -1.402  -1.365  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.377   2.057  -0.040  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.427   1.130  -1.626  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3    8
CONECT    3    4   12
CONECT    4    5   13   14
CONECT    5    6    6    7    7
CONECT    5    8
CONECT    8   15   16
END
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SMILES for HMDB0059667 (3-Methyl sulfolene)

CC1=CCS(=O)(=O)C1
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INCHI for HMDB0059667 (3-Methyl sulfolene)

InChI=1S/C5H8O2S/c1-5-2-3-8(6,7)4-5/h2H,3-4H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-Methyl sulpholeneGenerator
Chemical FormulaC5H8O2S
Average Molecular Weight132.181
Monoisotopic Molecular Weight132.02450019
IUPAC Name3-methyl-2,5-dihydro-1λ⁶-thiophene-1,1-dione
Traditional Name3-methylsulfolene
CAS Registry NumberNot Available
SMILES
CC1=CCS(=O)(=O)C1
InChI Identifier
InChI=1S/C5H8O2S/c1-5-2-3-8(6,7)4-5/h2H,3-4H2,1H3
InChI KeyFAYFWMOSHFCQPG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dihydrothiophenes. Dihydrothiophenes are compounds containing a dihydrothiophene moiety, which is a thiophene derivative with only one double bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDihydrothiophenes
Sub ClassNot Available
Direct ParentDihydrothiophenes
Alternative Parents
Substituents
  • Sulfone
  • 2,5-dihydrothiophene
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility45 g/LALOGPS
logP-0.5ALOGPS
logP-0.4ChemAxon
logS-0.47ALOGPS
pKa (Strongest Acidic)16.11ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33 m³·mol⁻¹ChemAxon
Polarizability12.88 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]+127.37631661259
DarkChem[M-H]-122.5931661259
DeepCCS[M+H]+125.8330932474
DeepCCS[M-H]-123.11630932474
DeepCCS[M-2H]-159.98730932474
DeepCCS[M+Na]+134.65430932474
AllCCS[M+H]+126.032859911
AllCCS[M+H-H2O]+121.232859911
AllCCS[M+NH4]+130.432859911
AllCCS[M+Na]+131.732859911
AllCCS[M-H]-124.932859911
AllCCS[M+Na-2H]-127.532859911
AllCCS[M+HCOO]-130.432859911

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, 2022.3.83 minutes32390414
Predicted by Siyang on May 30, 20229.0174 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.36 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1365.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid335.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid97.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid215.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid61.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid262.3 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 Acid300.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)99.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid683.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid206.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid907.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid228.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid243.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate492.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA277.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water101.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Methyl sulfoleneCC1=CCS(=O)(=O)C11877.4Standard polar33892256
3-Methyl sulfoleneCC1=CCS(=O)(=O)C11064.1Standard non polar33892256
3-Methyl sulfoleneCC1=CCS(=O)(=O)C11226.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methyl sulfolene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fbc-9000000000-5884bc098e3b3c19a8cc2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methyl sulfolene 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 - 3-Methyl sulfolene 10V, Positive-QTOFsplash10-001i-1900000000-4a759a1192b6dcea06e82017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl sulfolene 20V, Positive-QTOFsplash10-0zfr-9000000000-68d2bf23bdd7d0a667f82017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl sulfolene 40V, Positive-QTOFsplash10-0036-9000000000-5429da4c94c3545bf8e92017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl sulfolene 10V, Negative-QTOFsplash10-001i-2900000000-87aafa4495df542914152017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl sulfolene 20V, Negative-QTOFsplash10-0159-9300000000-9cb5efd13286d7c5a0b52017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl sulfolene 40V, Negative-QTOFsplash10-0ufr-9000000000-3929c6b7740e5c81a5fc2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl sulfolene 10V, Positive-QTOFsplash10-00lr-7900000000-2eab391066905a5ad4c82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl sulfolene 20V, Positive-QTOFsplash10-0uec-9100000000-fd3538d2899d903ac6282021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl sulfolene 40V, Positive-QTOFsplash10-000f-9000000000-1914a84339d66452e7f72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl sulfolene 10V, Negative-QTOFsplash10-001i-0900000000-8bfe36712b229c7f052e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl sulfolene 20V, Negative-QTOFsplash10-014i-9200000000-73aaa39f8a8bf78572382021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl sulfolene 40V, Negative-QTOFsplash10-03di-9000000000-0ed1cae2fa71de9ee7962021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 LocationsNot Available
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound70941
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Matsui T, Shinzato N, Tamaki H, Muramatsu M, Hanada S: Shinella yambaruensis sp. nov., a 3-methyl-sulfolane-assimilating bacterium isolated from soil. Int J Syst Evol Microbiol. 2009 Mar;59(Pt 3):536-9. doi: 10.1099/ijs.0.65510-0. [PubMed:19244436 ]