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Showing metabocard for Mecysteine (HMDB0250704)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:48:25 UTC
Update Date2021-09-26 23:02:19 UTC
HMDB IDHMDB0250704
Secondary Accession NumbersNone
Metabolite Identification
Common NameMecysteine
DescriptionMethyl DL-cysteinate belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Based on a literature review very few articles have been published on Methyl DL-cysteinate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Mecysteine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mecysteine 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 HMDB0250704 (Mecysteine)


  Mrv1652309112109482D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 O   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
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   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
    1.9520    1.9520    0.0000 N   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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
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3D MOL for HMDB0250704 (Mecysteine)

HMDB0250704
     RDKit          3D
Mecysteine
 17 16  0  0  0  0  0  0  0  0999 V2000
    3.0145   -0.3242    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6871   -0.4861    0.6217 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172    0.3859    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445    1.2979   -0.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876    0.2709    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9045   -0.8270    1.5103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196    0.1538   -0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3364    0.0146   -0.0088 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1673    0.5742   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764   -0.1874    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030   -1.2617   -0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9574    1.2184    1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795   -1.7248    1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8805   -0.7692    1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3381   -0.6455   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591    1.1365   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6473    1.1736    0.7180 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
M  END
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3D SDF for HMDB0250704 (Mecysteine)


  Mrv1652309112109482D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 O   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
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   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
    1.9520    1.9520    0.0000 N   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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250704

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C(N)CS

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2S/c1-7-4(6)3(5)2-8/h3,8H,2,5H2,1H3

> <INCHI_KEY>
MCYHPZGUONZRGO-UHFFFAOYSA-N

> <FORMULA>
C4H9NO2S

> <MOLECULAR_WEIGHT>
135.18

> <EXACT_MASS>
135.035399708

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.610051183774981

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-amino-3-sulfanylpropanoate

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
-0.3842652893333333

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.95887517302308

> <JCHEM_PKA_STRONGEST_BASIC>
7.066047583176711

> <JCHEM_POLAR_SURFACE_AREA>
52.32

> <JCHEM_REFRACTIVITY>
32.9927

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-amino-3-sulfanylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0250704 (Mecysteine)

HMDB0250704
     RDKit          3D
Mecysteine
 17 16  0  0  0  0  0  0  0  0999 V2000
    3.0145   -0.3242    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6871   -0.4861    0.6217 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172    0.3859    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445    1.2979   -0.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876    0.2709    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9045   -0.8270    1.5103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196    0.1538   -0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3364    0.0146   -0.0088 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1673    0.5742   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764   -0.1874    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030   -1.2617   -0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9574    1.2184    1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795   -1.7248    1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8805   -0.7692    1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3381   -0.6455   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591    1.1365   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6473    1.1736    0.7180 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
M  END
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PDB for HMDB0250704 (Mecysteine)

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      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.976   2.104   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.310  -0.206   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+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
HETATM    8  N   UNK     0       3.644   3.644   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0250704 (Mecysteine)

COMPND    HMDB0250704
HETATM    1  C1  UNL     1       3.015  -0.324   0.176  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.687  -0.486   0.622  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.717   0.386   0.181  1.00  0.00           C  
HETATM    4  O2  UNL     1       1.044   1.298  -0.603  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.688   0.271   0.609  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.904  -0.827   1.510  1.00  0.00           N  
HETATM    7  C4  UNL     1      -1.620   0.154  -0.579  1.00  0.00           C  
HETATM    8  S1  UNL     1      -3.336   0.015  -0.009  1.00  0.00           S  
HETATM    9  H1  UNL     1       3.167   0.574  -0.440  1.00  0.00           H  
HETATM   10  H2  UNL     1       3.676  -0.187   1.078  1.00  0.00           H  
HETATM   11  H3  UNL     1       3.303  -1.262  -0.360  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.957   1.218   1.135  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.679  -1.725   1.066  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.881  -0.769   1.853  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.338  -0.646  -1.276  1.00  0.00           H  
HETATM   16  H8  UNL     1      -1.559   1.137  -1.129  1.00  0.00           H  
HETATM   17  H9  UNL     1      -3.647   1.174   0.718  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    7   12
CONECT    6   13   14
CONECT    7    8   15   16
CONECT    8   17
END
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SMILES for HMDB0250704 (Mecysteine)

COC(=O)C(N)CS
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INCHI for HMDB0250704 (Mecysteine)

InChI=1S/C4H9NO2S/c1-7-4(6)3(5)2-8/h3,8H,2,5H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Methyl DL-cysteinic acidGenerator
Chemical FormulaC4H9NO2S
Average Molecular Weight135.18
Monoisotopic Molecular Weight135.035399708
IUPAC Namemethyl 2-amino-3-sulfanylpropanoate
Traditional Namemethyl 2-amino-3-sulfanylpropanoate
CAS Registry NumberNot Available
SMILES
COC(=O)C(N)CS
InChI Identifier
InChI=1S/C4H9NO2S/c1-7-4(6)3(5)2-8/h3,8H,2,5H2,1H3
InChI KeyMCYHPZGUONZRGO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acid esters
Alternative Parents
Substituents
  • Alpha-amino acid ester
  • Cysteine or derivatives
  • Methyl ester
  • Carboxylic acid ester
  • Alkylthiol
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Primary aliphatic amine
  • Organopnictogen compound
  • Carbonyl group
  • Amine
  • Organic oxygen compound
  • 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
logP-0.04ALOGPS
logP-0.38ChemAxon
logS-0.95ALOGPS
pKa (Strongest Acidic)9.96ChemAxon
pKa (Strongest Basic)7.07ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.32 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity32.99 m³·mol⁻¹ChemAxon
Polarizability13.61 ųChemAxon
Number of Rings0ChemAxon
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]+131.38530932474
DeepCCS[M-H]-129.34230932474
DeepCCS[M-2H]-164.92330932474
DeepCCS[M+Na]+139.31430932474
AllCCS[M+H]+132.632859911
AllCCS[M+H-H2O]+128.532859911
AllCCS[M+NH4]+136.332859911
AllCCS[M+Na]+137.432859911
AllCCS[M-H]-130.932859911
AllCCS[M+Na-2H]-134.332859911
AllCCS[M+HCOO]-138.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MecysteineCOC(=O)C(N)CS1763.8Standard polar33892256
MecysteineCOC(=O)C(N)CS1127.3Standard non polar33892256
MecysteineCOC(=O)C(N)CS1211.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Mecysteine,1TMS,isomer #1COC(=O)C(N)CS[Si](C)(C)C1288.5Semi standard non polar33892256
Mecysteine,1TMS,isomer #1COC(=O)C(N)CS[Si](C)(C)C1385.4Standard non polar33892256
Mecysteine,1TMS,isomer #1COC(=O)C(N)CS[Si](C)(C)C2154.3Standard polar33892256
Mecysteine,1TMS,isomer #2COC(=O)C(CS)N[Si](C)(C)C1270.2Semi standard non polar33892256
Mecysteine,1TMS,isomer #2COC(=O)C(CS)N[Si](C)(C)C1232.2Standard non polar33892256
Mecysteine,1TMS,isomer #2COC(=O)C(CS)N[Si](C)(C)C1741.9Standard polar33892256
Mecysteine,2TMS,isomer #1COC(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C1428.7Semi standard non polar33892256
Mecysteine,2TMS,isomer #1COC(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C1457.9Standard non polar33892256
Mecysteine,2TMS,isomer #1COC(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C1712.6Standard polar33892256
Mecysteine,2TMS,isomer #2COC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C1481.1Semi standard non polar33892256
Mecysteine,2TMS,isomer #2COC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C1471.7Standard non polar33892256
Mecysteine,2TMS,isomer #2COC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C1679.3Standard polar33892256
Mecysteine,3TMS,isomer #1COC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1616.9Semi standard non polar33892256
Mecysteine,3TMS,isomer #1COC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1602.6Standard non polar33892256
Mecysteine,3TMS,isomer #1COC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1675.3Standard polar33892256
Mecysteine,1TBDMS,isomer #1COC(=O)C(N)CS[Si](C)(C)C(C)(C)C1511.0Semi standard non polar33892256
Mecysteine,1TBDMS,isomer #1COC(=O)C(N)CS[Si](C)(C)C(C)(C)C1629.5Standard non polar33892256
Mecysteine,1TBDMS,isomer #1COC(=O)C(N)CS[Si](C)(C)C(C)(C)C2242.1Standard polar33892256
Mecysteine,1TBDMS,isomer #2COC(=O)C(CS)N[Si](C)(C)C(C)(C)C1499.0Semi standard non polar33892256
Mecysteine,1TBDMS,isomer #2COC(=O)C(CS)N[Si](C)(C)C(C)(C)C1486.2Standard non polar33892256
Mecysteine,1TBDMS,isomer #2COC(=O)C(CS)N[Si](C)(C)C(C)(C)C1866.0Standard polar33892256
Mecysteine,2TBDMS,isomer #1COC(=O)C(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C1855.4Semi standard non polar33892256
Mecysteine,2TBDMS,isomer #1COC(=O)C(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C1916.7Standard non polar33892256
Mecysteine,2TBDMS,isomer #1COC(=O)C(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C1937.0Standard polar33892256
Mecysteine,2TBDMS,isomer #2COC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1875.5Semi standard non polar33892256
Mecysteine,2TBDMS,isomer #2COC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1903.7Standard non polar33892256
Mecysteine,2TBDMS,isomer #2COC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1872.1Standard polar33892256
Mecysteine,3TBDMS,isomer #1COC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2273.1Semi standard non polar33892256
Mecysteine,3TBDMS,isomer #1COC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2245.5Standard non polar33892256
Mecysteine,3TBDMS,isomer #1COC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2035.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Mecysteine GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9000000000-f0e71a26a857a0a4d4992021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mecysteine 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 - Mecysteine 10V, Positive-QTOFsplash10-056r-9000000000-a198075f4e8a6668429b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mecysteine 20V, Positive-QTOFsplash10-0a6r-9000000000-83c62c78a4c3d6e007cb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mecysteine 40V, Positive-QTOFsplash10-0a4i-9000000000-147765d297aa447d5b3d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mecysteine 10V, Negative-QTOFsplash10-001i-9700000000-6d9d58902a0165a087ce2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mecysteine 20V, Negative-QTOFsplash10-001i-9100000000-b16b598803051e9d661e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mecysteine 40V, Negative-QTOFsplash10-001i-9000000000-942ac689538269d6ca7b2021-10-12Wishart 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 ID3900
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4040
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 ]