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Showing metabocard for 4-Mercaptobutyric acid (HMDB0246487)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:30:20 UTC
Update Date2021-09-26 22:55:36 UTC
HMDB IDHMDB0246487
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Mercaptobutyric acid
Description4-sulfanylbutanoic acid, also known as 4-mercaptobutanoic acid or 4-mercaptobutyrate, belongs to the class of organic compounds known as thia fatty acids. These are fatty acid derivatives obtained by insertion of a sulfur atom at specific positions in the chain. Based on a literature review a small amount of articles have been published on 4-sulfanylbutanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-mercaptobutyric acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Mercaptobutyric acid 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 HMDB0246487 (4-Mercaptobutyric acid)


  Mrv1652309112101302D          

  7  6  0  0  0  0            999 V2000
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 S   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  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
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3D MOL for HMDB0246487 (4-Mercaptobutyric acid)

HMDB0246487
     RDKit          3D
4-Mercaptobutyric acid
 15 14  0  0  0  0  0  0  0  0999 V2000
    2.3421    1.2911   -0.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8433    0.1664    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6887   -0.9632    0.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274    0.1079    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4610   -0.3962   -0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043   -0.3888   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040    1.2962    0.3669 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6939   -0.8050    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878    1.1339    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2405   -0.6099    1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781    0.2533   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685   -1.4257   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9570   -1.0633    0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429   -0.8228   -0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077    2.2261   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
M  END
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3D SDF for HMDB0246487 (4-Mercaptobutyric acid)


  Mrv1652309112101302D          

  7  6  0  0  0  0            999 V2000
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 S   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  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246487

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCCS

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)

> <INCHI_KEY>
DTRIDVOOPAQEEL-UHFFFAOYSA-N

> <FORMULA>
C4H8O2S

> <MOLECULAR_WEIGHT>
120.17

> <EXACT_MASS>
120.024500672

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.223355864733467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-sulfanylbutanoic acid

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.7364495769999999

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.20374040023898

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7176596919269365

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
29.828899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butanoic acid, 4-mercapto-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0246487 (4-Mercaptobutyric acid)

HMDB0246487
     RDKit          3D
4-Mercaptobutyric acid
 15 14  0  0  0  0  0  0  0  0999 V2000
    2.3421    1.2911   -0.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8433    0.1664    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6887   -0.9632    0.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274    0.1079    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4610   -0.3962   -0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043   -0.3888   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040    1.2962    0.3669 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6939   -0.8050    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878    1.1339    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2405   -0.6099    1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781    0.2533   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685   -1.4257   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9570   -1.0633    0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429   -0.8228   -0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077    2.2261   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
M  END
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PDB for HMDB0246487 (4-Mercaptobutyric acid)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.357   1.334   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.976   3.644   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       6.311   2.104   0.000  0.00  0.00           S+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    1    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0246487 (4-Mercaptobutyric acid)

COMPND    HMDB0246487
HETATM    1  O1  UNL     1       2.342   1.291  -0.130  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.843   0.166   0.173  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.689  -0.963   0.127  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.427   0.108   0.547  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.461  -0.396  -0.603  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.904  -0.389  -0.098  1.00  0.00           C  
HETATM    7  S1  UNL     1      -2.404   1.296   0.367  1.00  0.00           S  
HETATM    8  H1  UNL     1       3.694  -0.805   0.257  1.00  0.00           H  
HETATM    9  H2  UNL     1       0.088   1.134   0.817  1.00  0.00           H  
HETATM   10  H3  UNL     1       0.240  -0.610   1.398  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.378   0.253  -1.493  1.00  0.00           H  
HETATM   12  H5  UNL     1      -0.169  -1.426  -0.860  1.00  0.00           H  
HETATM   13  H6  UNL     1      -1.957  -1.063   0.806  1.00  0.00           H  
HETATM   14  H7  UNL     1      -2.543  -0.823  -0.861  1.00  0.00           H  
HETATM   15  H8  UNL     1      -1.508   2.226  -0.192  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3    8
CONECT    4    5    9   10
CONECT    5    6   11   12
CONECT    6    7   13   14
CONECT    7   15
END
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SMILES for HMDB0246487 (4-Mercaptobutyric acid)

OC(=O)CCCS
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INCHI for HMDB0246487 (4-Mercaptobutyric acid)

InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Mercaptobutanoic acidChEBI
4-Mercaptobutyric acidChEBI
4-Sulfanylbutyric acidChEBI
gamma-Mercaptobutanoic acidChEBI
gamma-Mercaptobutyric acidChEBI
gamma-Sulfanylbutyric acidChEBI
4-MercaptobutanoateGenerator
4-MercaptobutyrateGenerator
4-SulfanylbutyrateGenerator
4-SulphanylbutyrateGenerator
4-Sulphanylbutyric acidGenerator
g-MercaptobutanoateGenerator
g-Mercaptobutanoic acidGenerator
gamma-MercaptobutanoateGenerator
Γ-mercaptobutanoateGenerator
Γ-mercaptobutanoic acidGenerator
g-MercaptobutyrateGenerator
g-Mercaptobutyric acidGenerator
gamma-MercaptobutyrateGenerator
Γ-mercaptobutyrateGenerator
Γ-mercaptobutyric acidGenerator
g-SulfanylbutyrateGenerator
g-Sulfanylbutyric acidGenerator
g-SulphanylbutyrateGenerator
g-Sulphanylbutyric acidGenerator
gamma-SulfanylbutyrateGenerator
gamma-SulphanylbutyrateGenerator
gamma-Sulphanylbutyric acidGenerator
Γ-sulfanylbutyrateGenerator
Γ-sulfanylbutyric acidGenerator
Γ-sulphanylbutyrateGenerator
Γ-sulphanylbutyric acidGenerator
4-SulfanylbutanoateGenerator
4-SulphanylbutanoateGenerator
4-Sulphanylbutanoic acidGenerator
4-Mercaptobutyrate monopotassium saltMeSH
4-Mercaptobutyrate monosodium saltMeSH
4-Mercaptobutyrate, calcium salt (2:1)MeSH
4-Mercaptobutyrate, magnesium salt (2:1)MeSH
4-Mercaptobutyrate, parent acidMeSH
Chemical FormulaC4H8O2S
Average Molecular Weight120.17
Monoisotopic Molecular Weight120.024500672
IUPAC Name4-sulfanylbutanoic acid
Traditional Namebutanoic acid, 4-mercapto-
CAS Registry NumberNot Available
SMILES
OC(=O)CCCS
InChI Identifier
InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)
InChI KeyDTRIDVOOPAQEEL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thia fatty acids. These are fatty acid derivatives obtained by insertion of a sulfur atom at specific positions in the chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentThia fatty acids
Alternative Parents
Substituents
  • Thia fatty acid
  • Straight chain fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Alkylthiol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP0.79ALOGPS
logP0.74ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)4.72ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity29.83 m³·mol⁻¹ChemAxon
Polarizability12.22 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+128.89130932474
DeepCCS[M-H]-126.730932474
DeepCCS[M-2H]-162.28830932474
DeepCCS[M+Na]+136.64430932474
AllCCS[M+H]+127.932859911
AllCCS[M+H-H2O]+123.732859911
AllCCS[M+NH4]+131.832859911
AllCCS[M+Na]+132.932859911
AllCCS[M-H]-132.032859911
AllCCS[M+Na-2H]-135.832859911
AllCCS[M+HCOO]-140.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Mercaptobutyric acidOC(=O)CCCS2378.1Standard polar33892256
4-Mercaptobutyric acidOC(=O)CCCS1090.7Standard non polar33892256
4-Mercaptobutyric acidOC(=O)CCCS1114.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Mercaptobutyric acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CCCS[Si](C)(C)C1418.9Semi standard non polar33892256
4-Mercaptobutyric acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CCCS[Si](C)(C)C1428.0Standard non polar33892256
4-Mercaptobutyric acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CCCS[Si](C)(C)C1493.8Standard polar33892256
4-Mercaptobutyric acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCCS[Si](C)(C)C(C)(C)C1877.4Semi standard non polar33892256
4-Mercaptobutyric acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCCS[Si](C)(C)C(C)(C)C1868.1Standard non polar33892256
4-Mercaptobutyric acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCCS[Si](C)(C)C(C)(C)C1756.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Mercaptobutyric acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ds-9100000000-153cf459e12dec0258282021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Mercaptobutyric acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Mercaptobutyric acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Mercaptobutyric acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Mercaptobutyric acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Mercaptobutyric acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Mercaptobutyric acid 10V, Positive-QTOFsplash10-0w29-7900000000-505ba0387fb3f8461f8c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Mercaptobutyric acid 20V, Positive-QTOFsplash10-00kf-9000000000-2bd722ed5068478ac32b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Mercaptobutyric acid 40V, Positive-QTOFsplash10-0005-9000000000-46a245622dbaf958cc4b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Mercaptobutyric acid 10V, Negative-QTOFsplash10-014i-0900000000-4e9bc8be9fbba586943e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Mercaptobutyric acid 20V, Negative-QTOFsplash10-0gb9-6900000000-c98d29901a24b8f13c092021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Mercaptobutyric acid 40V, Negative-QTOFsplash10-001i-9000000000-db6434291c5c44283f222021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID23941
KEGG Compound IDNot Available
BioCyc IDCPD-16589
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25700
PDB IDNot Available
ChEBI ID138400
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 ]