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Showing metabocard for Aminomethanesulfonic acid (HMDB0248321)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:35:09 UTC
Update Date2021-09-26 22:58:32 UTC
HMDB IDHMDB0248321
Secondary Accession NumbersNone
Metabolite Identification
Common NameAminomethanesulfonic acid
DescriptionAminomethanesulfonic acid, also known as aminomethanesulphonate, belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom). Based on a literature review very few articles have been published on Aminomethanesulfonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Aminomethanesulfonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Aminomethanesulfonic 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 HMDB0248321 (Aminomethanesulfonic acid)


  Mrv1652309112103352D          

  6  5  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  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
M  END
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3D MOL for HMDB0248321 (Aminomethanesulfonic acid)

HMDB0248321
     RDKit          3D
Aminomethanesulfonic acid
 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.5592   -0.0792   -0.0276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406   -0.7401   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0905   -0.0306    0.3846 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.0902   -0.1822    1.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919   -0.7718   -0.1882 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389    1.5717   -0.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706    0.6312   -0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738    0.1880    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038   -0.7316   -1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174   -1.7950    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540    1.9396   -0.3624 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  2  0
  3  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  6 11  1  0
M  END
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3D SDF for HMDB0248321 (Aminomethanesulfonic acid)


  Mrv1652309112103352D          

  6  5  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  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
M  END
> <DATABASE_ID>
HMDB0248321

> <DATABASE_NAME>
hmdb

> <SMILES>
NCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/CH5NO3S/c2-1-6(3,4)5/h1-2H2,(H,3,4,5)

> <INCHI_KEY>
OBESRABRARNZJB-UHFFFAOYSA-N

> <FORMULA>
CH5NO3S

> <MOLECULAR_WEIGHT>
111.12

> <EXACT_MASS>
110.999014199

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
8.840981406374185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aminomethanesulfonic acid

> <ALOGPS_LOGP>
-2.26

> <JCHEM_LOGP>
-2.657995782468253

> <ALOGPS_LOGS>
-0.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.6561798544910227

> <JCHEM_PKA_STRONGEST_BASIC>
7.382525490772299

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
19.849

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.57e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminomethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0248321 (Aminomethanesulfonic acid)

HMDB0248321
     RDKit          3D
Aminomethanesulfonic acid
 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.5592   -0.0792   -0.0276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406   -0.7401   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0905   -0.0306    0.3846 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.0902   -0.1822    1.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919   -0.7718   -0.1882 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389    1.5717   -0.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706    0.6312   -0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738    0.1880    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038   -0.7316   -1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174   -1.7950    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540    1.9396   -0.3624 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  2  0
  3  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  6 11  1  0
M  END
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PDB for HMDB0248321 (Aminomethanesulfonic 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       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.206  -2.310   0.000  0.00  0.00           N+0
HETATM    3  S   UNK     0       1.540   0.000   0.000  0.00  0.00           S+0
HETATM    4  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       3.080  -0.000   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0248321 (Aminomethanesulfonic acid)

COMPND    HMDB0248321
HETATM    1  N1  UNL     1      -1.559  -0.079  -0.028  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.341  -0.740  -0.365  1.00  0.00           C  
HETATM    3  S1  UNL     1       1.090  -0.031   0.385  1.00  0.00           S  
HETATM    4  O1  UNL     1       1.090  -0.182   1.861  1.00  0.00           O  
HETATM    5  O2  UNL     1       2.292  -0.772  -0.188  1.00  0.00           O  
HETATM    6  O3  UNL     1       1.239   1.572  -0.107  1.00  0.00           O  
HETATM    7  H1  UNL     1      -1.871   0.631  -0.718  1.00  0.00           H  
HETATM    8  H2  UNL     1      -1.674   0.188   0.953  1.00  0.00           H  
HETATM    9  H3  UNL     1      -0.204  -0.732  -1.456  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.417  -1.795   0.025  1.00  0.00           H  
HETATM   11  H5  UNL     1       0.354   1.940  -0.362  1.00  0.00           H  
CONECT    1    2    7    8
CONECT    2    3    9   10
CONECT    3    4    4    5    5
CONECT    3    6
CONECT    6   11
END
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SMILES for HMDB0248321 (Aminomethanesulfonic acid)

NCS(O)(=O)=O
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INCHI for HMDB0248321 (Aminomethanesulfonic acid)

InChI=1S/CH5NO3S/c2-1-6(3,4)5/h1-2H2,(H,3,4,5)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
AminomethanesulfonateGenerator
AminomethanesulphonateGenerator
Aminomethanesulphonic acidGenerator
Chemical FormulaCH5NO3S
Average Molecular Weight111.12
Monoisotopic Molecular Weight110.999014199
IUPAC Nameaminomethanesulfonic acid
Traditional Nameaminomethanesulfonic acid
CAS Registry NumberNot Available
SMILES
NCS(O)(=O)=O
InChI Identifier
InChI=1S/CH5NO3S/c2-1-6(3,4)5/h1-2H2,(H,3,4,5)
InChI KeyOBESRABRARNZJB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfonic acids and derivatives
Sub ClassOrganosulfonic acids and derivatives
Direct ParentOrganosulfonic acids
Alternative Parents
Substituents
  • Alkanesulfonic acid
  • Sulfonyl
  • Organosulfonic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • 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-2.3ALOGPS
logP-2.7ChemAxon
logS-0.06ALOGPS
pKa (Strongest Acidic)-3.7ChemAxon
pKa (Strongest Basic)7.38ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.39 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity19.85 m³·mol⁻¹ChemAxon
Polarizability8.84 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]+127.23230932474
DeepCCS[M-H]-124.43330932474
DeepCCS[M-2H]-160.67730932474
DeepCCS[M+Na]+135.24230932474
AllCCS[M+H]+129.632859911
AllCCS[M+H-H2O]+125.432859911
AllCCS[M+NH4]+133.532859911
AllCCS[M+Na]+134.632859911
AllCCS[M-H]-125.532859911
AllCCS[M+Na-2H]-130.332859911
AllCCS[M+HCOO]-135.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Aminomethanesulfonic acidNCS(O)(=O)=O1838.1Standard polar33892256
Aminomethanesulfonic acidNCS(O)(=O)=O987.0Standard non polar33892256
Aminomethanesulfonic acidNCS(O)(=O)=O1263.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Aminomethanesulfonic acid,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CN1282.1Semi standard non polar33892256
Aminomethanesulfonic acid,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CN1131.0Standard non polar33892256
Aminomethanesulfonic acid,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CN2252.2Standard polar33892256
Aminomethanesulfonic acid,1TMS,isomer #2C[Si](C)(C)NCS(=O)(=O)O1405.9Semi standard non polar33892256
Aminomethanesulfonic acid,1TMS,isomer #2C[Si](C)(C)NCS(=O)(=O)O1169.0Standard non polar33892256
Aminomethanesulfonic acid,1TMS,isomer #2C[Si](C)(C)NCS(=O)(=O)O2186.3Standard polar33892256
Aminomethanesulfonic acid,2TMS,isomer #1C[Si](C)(C)NCS(=O)(=O)O[Si](C)(C)C1399.6Semi standard non polar33892256
Aminomethanesulfonic acid,2TMS,isomer #1C[Si](C)(C)NCS(=O)(=O)O[Si](C)(C)C1315.2Standard non polar33892256
Aminomethanesulfonic acid,2TMS,isomer #1C[Si](C)(C)NCS(=O)(=O)O[Si](C)(C)C1752.7Standard polar33892256
Aminomethanesulfonic acid,2TMS,isomer #2C[Si](C)(C)N(CS(=O)(=O)O)[Si](C)(C)C1532.2Semi standard non polar33892256
Aminomethanesulfonic acid,2TMS,isomer #2C[Si](C)(C)N(CS(=O)(=O)O)[Si](C)(C)C1442.9Standard non polar33892256
Aminomethanesulfonic acid,2TMS,isomer #2C[Si](C)(C)N(CS(=O)(=O)O)[Si](C)(C)C1960.4Standard polar33892256
Aminomethanesulfonic acid,3TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CN([Si](C)(C)C)[Si](C)(C)C1555.9Semi standard non polar33892256
Aminomethanesulfonic acid,3TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CN([Si](C)(C)C)[Si](C)(C)C1613.3Standard non polar33892256
Aminomethanesulfonic acid,3TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CN([Si](C)(C)C)[Si](C)(C)C1703.2Standard polar33892256
Aminomethanesulfonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CN1544.2Semi standard non polar33892256
Aminomethanesulfonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CN1473.3Standard non polar33892256
Aminomethanesulfonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CN2430.5Standard polar33892256
Aminomethanesulfonic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCS(=O)(=O)O1660.5Semi standard non polar33892256
Aminomethanesulfonic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCS(=O)(=O)O1495.0Standard non polar33892256
Aminomethanesulfonic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCS(=O)(=O)O2345.9Standard polar33892256
Aminomethanesulfonic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCS(=O)(=O)O[Si](C)(C)C(C)(C)C1875.6Semi standard non polar33892256
Aminomethanesulfonic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCS(=O)(=O)O[Si](C)(C)C(C)(C)C1901.8Standard non polar33892256
Aminomethanesulfonic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCS(=O)(=O)O[Si](C)(C)C(C)(C)C1952.2Standard polar33892256
Aminomethanesulfonic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CS(=O)(=O)O)[Si](C)(C)C(C)(C)C1983.5Semi standard non polar33892256
Aminomethanesulfonic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CS(=O)(=O)O)[Si](C)(C)C(C)(C)C1974.8Standard non polar33892256
Aminomethanesulfonic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CS(=O)(=O)O)[Si](C)(C)C(C)(C)C2077.0Standard polar33892256
Aminomethanesulfonic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2163.3Semi standard non polar33892256
Aminomethanesulfonic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2400.5Standard non polar33892256
Aminomethanesulfonic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2008.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Aminomethanesulfonic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-5d303221249bc91dbb612021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aminomethanesulfonic acid 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 - Aminomethanesulfonic acid 10V, Positive-QTOFsplash10-0006-9200000000-b81100b03fbfeb9d48292021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminomethanesulfonic acid 20V, Positive-QTOFsplash10-01ox-9300000000-b6dd10c62c2b89d45c862021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminomethanesulfonic acid 40V, Positive-QTOFsplash10-03di-9000000000-55e8107e5415bb1d2a6f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminomethanesulfonic acid 10V, Negative-QTOFsplash10-053r-9700000000-4d92fed243231786965a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminomethanesulfonic acid 20V, Negative-QTOFsplash10-001i-9000000000-a6fb8cd4d3dc149be3092021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminomethanesulfonic acid 40V, Negative-QTOFsplash10-053r-9600000000-9c4e722081ccc8c7eb672021-10-12Wishart 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 NMR13C NMR Spectrum (1D, 600 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, 700 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 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 NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H 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 ID75612
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound83791
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 ]