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Showing metabocard for Tetrahydrothiophene-3-ol 1,1-dioxide (HMDB0244530)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:41:02 UTC
Update Date2021-09-26 22:52:19 UTC
HMDB IDHMDB0244530
Secondary Accession NumbersNone
Metabolite Identification
Common NameTetrahydrothiophene-3-ol 1,1-dioxide
DescriptionTetrahydrothiophene-3-ol 1,1-dioxide belongs to the class of organic compounds known as thiolanes. These are organic compounds containing thiolane, a five-member saturated ring containing four carbon atoms and a sulfur atom. Based on a literature review a significant number of articles have been published on Tetrahydrothiophene-3-ol 1,1-dioxide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tetrahydrothiophene-3-ol 1,1-dioxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tetrahydrothiophene-3-ol 1,1-dioxide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0244530 (Tetrahydrothiophene-3-ol 1,1-dioxide)


  Mrv1652309102123412D          

  8  8  0  0  0  0            999 V2000
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 O   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
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
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3D MOL for HMDB0244530 (Tetrahydrothiophene-3-ol 1,1-dioxide)

HMDB0244530
     RDKit          3D
Tetrahydrothiophene-3-ol 1,1-dioxide
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.0170    0.7748    1.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258    0.6262   -0.0335 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.2611    1.1050   -1.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232   -1.0858   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283   -1.0686    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014    0.1507    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092   -0.0352   -0.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341    1.2920   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6857   -1.7199    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933   -1.3122   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154   -1.2384    1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433   -1.9574    0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6627    0.4156    1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7556    0.3094   -1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292    1.5662   -1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3270    2.1778    0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  2  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  8 16  1  0
M  END
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3D SDF for HMDB0244530 (Tetrahydrothiophene-3-ol 1,1-dioxide)


  Mrv1652309102123412D          

  8  8  0  0  0  0            999 V2000
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 O   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
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244530

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CCS(=O)(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O3S/c5-4-1-2-8(6,7)3-4/h4-5H,1-3H2

> <INCHI_KEY>
AMXKVIWWXBYXRS-UHFFFAOYSA-N

> <FORMULA>
C4H8O3S

> <MOLECULAR_WEIGHT>
136.17

> <EXACT_MASS>
136.019415292

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.40699824671616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-1lambda6-thiolane-1,1-dione

> <ALOGPS_LOGP>
-1.34

> <JCHEM_LOGP>
-1.7384934543333332

> <ALOGPS_LOGS>
0.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.325457187883657

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0938450260196877

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
28.812300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-1lambda6-thiolane-1,1-dione

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0244530 (Tetrahydrothiophene-3-ol 1,1-dioxide)

HMDB0244530
     RDKit          3D
Tetrahydrothiophene-3-ol 1,1-dioxide
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.0170    0.7748    1.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258    0.6262   -0.0335 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.2611    1.1050   -1.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232   -1.0858   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283   -1.0686    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014    0.1507    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092   -0.0352   -0.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341    1.2920   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6857   -1.7199    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933   -1.3122   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154   -1.2384    1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433   -1.9574    0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6627    0.4156    1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7556    0.3094   -1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292    1.5662   -1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3270    2.1778    0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  2  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  8 16  1  0
M  END
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PDB for HMDB0244530 (Tetrahydrothiophene-3-ol 1,1-dioxide)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       1.060   2.080   0.000  0.00  0.00           S+0
HETATM    4  O   UNK     0       0.029   3.224   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       2.090   3.224   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.735  -1.536   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7                                                       
CONECT    7    6    1    8                                                  
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0244530 (Tetrahydrothiophene-3-ol 1,1-dioxide)

COMPND    HMDB0244530
HETATM    1  O1  UNL     1      -2.017   0.775   1.324  1.00  0.00           O  
HETATM    2  S1  UNL     1      -1.426   0.626  -0.033  1.00  0.00           S  
HETATM    3  O2  UNL     1      -2.261   1.105  -1.133  1.00  0.00           O  
HETATM    4  C1  UNL     1      -0.923  -1.086  -0.242  1.00  0.00           C  
HETATM    5  C2  UNL     1       0.328  -1.069   0.555  1.00  0.00           C  
HETATM    6  C3  UNL     1       1.101   0.151   0.303  1.00  0.00           C  
HETATM    7  O3  UNL     1       2.109  -0.035  -0.667  1.00  0.00           O  
HETATM    8  C4  UNL     1       0.234   1.292  -0.062  1.00  0.00           C  
HETATM    9  H1  UNL     1      -1.686  -1.720   0.208  1.00  0.00           H  
HETATM   10  H2  UNL     1      -0.693  -1.312  -1.293  1.00  0.00           H  
HETATM   11  H3  UNL     1       0.115  -1.238   1.632  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.943  -1.957   0.238  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.663   0.416   1.247  1.00  0.00           H  
HETATM   14  H6  UNL     1       1.756   0.309  -1.509  1.00  0.00           H  
HETATM   15  H7  UNL     1       0.429   1.566  -1.138  1.00  0.00           H  
HETATM   16  H8  UNL     1       0.327   2.178   0.571  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    8
CONECT    4    5    9   10
CONECT    5    6   11   12
CONECT    6    7    8   13
CONECT    7   14
CONECT    8   15   16
END
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SMILES for HMDB0244530 (Tetrahydrothiophene-3-ol 1,1-dioxide)

OC1CCS(=O)(=O)C1
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INCHI for HMDB0244530 (Tetrahydrothiophene-3-ol 1,1-dioxide)

InChI=1S/C4H8O3S/c5-4-1-2-8(6,7)3-4/h4-5H,1-3H2
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC4H8O3S
Average Molecular Weight136.17
Monoisotopic Molecular Weight136.019415292
IUPAC Name3-hydroxy-1lambda6-thiolane-1,1-dione
Traditional Name3-hydroxy-1lambda6-thiolane-1,1-dione
CAS Registry NumberNot Available
SMILES
OC1CCS(=O)(=O)C1
InChI Identifier
InChI=1S/C4H8O3S/c5-4-1-2-8(6,7)3-4/h4-5H,1-3H2
InChI KeyAMXKVIWWXBYXRS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiolanes. These are organic compounds containing thiolane, a five-member saturated ring containing four carbon atoms and a sulfur atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThiolanes
Sub ClassNot Available
Direct ParentThiolanes
Alternative Parents
Substituents
  • Thiolane
  • Sulfone
  • Secondary alcohol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
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
logP-1.3ALOGPS
logP-1.7ChemAxon
logS0.12ALOGPS
pKa (Strongest Acidic)14.33ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity28.81 m³·mol⁻¹ChemAxon
Polarizability12.41 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+124.90630932474
DeepCCS[M-H]-122.55630932474
DeepCCS[M-2H]-159.09430932474
DeepCCS[M+Na]+133.72730932474
AllCCS[M+H]+129.132859911
AllCCS[M+H-H2O]+124.432859911
AllCCS[M+NH4]+133.432859911
AllCCS[M+Na]+134.732859911
AllCCS[M-H]-123.732859911
AllCCS[M+Na-2H]-126.332859911
AllCCS[M+HCOO]-129.232859911

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, 2022.2.77 minutes32390414
Predicted by Siyang on May 30, 20228.3177 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.63 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1221.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid311.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid75.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid200.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid58.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid241.4 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 Acid269.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)358.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid572.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid50.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid837.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid208.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid201.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate515.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA284.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water192.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Tetrahydrothiophene-3-ol 1,1-dioxideOC1CCS(=O)(=O)C12478.1Standard polar33892256
Tetrahydrothiophene-3-ol 1,1-dioxideOC1CCS(=O)(=O)C11158.2Standard non polar33892256
Tetrahydrothiophene-3-ol 1,1-dioxideOC1CCS(=O)(=O)C11379.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tetrahydrothiophene-3-ol 1,1-dioxide GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9000000000-5f1f0c1b459198d380242021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tetrahydrothiophene-3-ol 1,1-dioxide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tetrahydrothiophene-3-ol 1,1-dioxide GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tetrahydrothiophene-3-ol 1,1-dioxide GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahydrothiophene-3-ol 1,1-dioxide 10V, Positive-QTOFsplash10-00kr-2900000000-5b906619d29c027ce6232021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahydrothiophene-3-ol 1,1-dioxide 20V, Positive-QTOFsplash10-01ox-9100000000-0459ffb826dc7bb1fb8c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahydrothiophene-3-ol 1,1-dioxide 40V, Positive-QTOFsplash10-03di-9100000000-3af04da5316dc27294002021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahydrothiophene-3-ol 1,1-dioxide 10V, Negative-QTOFsplash10-00kr-4900000000-ceee4bf3502edaee35382021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahydrothiophene-3-ol 1,1-dioxide 20V, Negative-QTOFsplash10-0400-9800000000-d8503f3aa904dacb76a92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahydrothiophene-3-ol 1,1-dioxide 40V, Negative-QTOFsplash10-03fr-9000000000-66b082beb013e87037ad2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal 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 ID89358
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound98932
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]