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Showing metabocard for Tramiprosate (HMDB0253211)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 11:26:26 UTC
Update Date2021-09-26 23:06:18 UTC
HMDB IDHMDB0253211
Secondary Accession NumbersNone
Metabolite Identification
Common NameTramiprosate
DescriptionTramiprosate, also known as 3APS or tramiprosic acid, 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). Homotaurine has been reported as a GABA antagonist, as well as a GABA agonist. Tramiprosate is a very strong basic compound (based on its pKa). Acamprosate was approved by the FDA in 2004 to treat alcohol dependence. It is analogous to taurine, but with an extra carbon in its chain. In vitro studies have found that homotaurine is a GABAA partial agonist as well as a GABAB receptor partial agonist with low efficacy, becoming an antagonist and a displacing full agonist of GABA or baclofen at this receptor. In preclinical studies it had been found to bind to soluble amyloid beta and inhibit the formation of neurotoxic aggregates. One study in rats showed that homotaurine suppressed ethanol-stimulated dopamine release, as well as ethanol intake and preference in rats in a way similar to the N-acetyl derivative of homotaurine, acamprosate. Homotaurine has also shown anticonvulsant activities, reduction in skeletal muscle tonus, and hypothermic activity. It has GABAergic activity, apparently by mimicking GABA, which it resembles. In a study in rats, homotaurine reversed the catatonia induced by baclofen (the prototypical GABAB agonist), and was able to produce analgesia via the GABAB receptor, an effect that was abolished when CGP-35348, a GABAB receptor antagonist was applied. Homotaurine was investigated in a Phase III clinical trial as a potential treatment for Alzheimer's disease that did not show efficacy. A study in cognitive impairment done in 2018 did show positive benefits. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tramiprosate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tramiprosate 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 HMDB0253211 (Tramiprosate)


  Mrv0541 05031423262D          

  8  7  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  2  0  0  0  0
M  END
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3D MOL for HMDB0253211 (Tramiprosate)

HMDB0253211
     RDKit          3D
Tramiprosate
 17 16  0  0  0  0  0  0  0  0999 V2000
    1.7109    0.1619    1.0957 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508    0.8039   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276   -0.2096   -1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324   -1.0598   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552   -0.2212    0.1332 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.6420    0.4134   -0.9821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7788   -1.2691    0.7334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405    0.9016    1.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986    0.7118    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139   -0.8483    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906    1.3894   -0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850    1.5178    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343    0.3129   -1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5160   -0.8219   -1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931   -1.8930   -1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151   -1.6196    0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0706    1.7299    1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  8 17  1  0
M  END
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3D SDF for HMDB0253211 (Tramiprosate)


  Mrv0541 05031423262D          

  8  7  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253211

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7)

> <INCHI_KEY>
SNKZJIOFVMKAOJ-UHFFFAOYSA-N

> <FORMULA>
C3H9NO3S

> <MOLECULAR_WEIGHT>
139.173

> <EXACT_MASS>
139.030313849

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.840656387901006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-aminopropane-1-sulfonic acid

> <ALOGPS_LOGP>
-2.01

> <JCHEM_LOGP>
-2.554727512619611

> <ALOGPS_LOGS>
-0.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9934413882302815

> <JCHEM_PKA_STRONGEST_BASIC>
10.190124695691999

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
29.470500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
homotaurine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0253211 (Tramiprosate)

HMDB0253211
     RDKit          3D
Tramiprosate
 17 16  0  0  0  0  0  0  0  0999 V2000
    1.7109    0.1619    1.0957 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508    0.8039   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276   -0.2096   -1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324   -1.0598   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552   -0.2212    0.1332 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.6420    0.4134   -0.9821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7788   -1.2691    0.7334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405    0.9016    1.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986    0.7118    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139   -0.8483    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906    1.3894   -0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850    1.5178    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343    0.3129   -1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5160   -0.8219   -1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931   -1.8930   -1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151   -1.6196    0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0706    1.7299    1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  8 17  1  0
M  END
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PDB for HMDB0253211 (Tramiprosate)

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0       0.000   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
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    8                                                       
CONECT    4    2                                                            
CONECT    5    8                                                            
CONECT    6    8                                                            
CONECT    7    8                                                            
CONECT    8    3    5    6    7                                             
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0253211 (Tramiprosate)

COMPND    HMDB0253211
HETATM    1  N1  UNL     1       1.711   0.162   1.096  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.151   0.804  -0.074  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.628  -0.210  -1.046  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.432  -1.060  -0.436  1.00  0.00           C  
HETATM    5  S1  UNL     1      -1.855  -0.221   0.133  1.00  0.00           S  
HETATM    6  O1  UNL     1      -2.642   0.413  -0.982  1.00  0.00           O  
HETATM    7  O2  UNL     1      -2.779  -1.269   0.733  1.00  0.00           O  
HETATM    8  O3  UNL     1      -1.540   0.902   1.324  1.00  0.00           O  
HETATM    9  H1  UNL     1       2.499   0.712   1.458  1.00  0.00           H  
HETATM   10  H2  UNL     1       1.914  -0.848   0.937  1.00  0.00           H  
HETATM   11  H3  UNL     1       1.991   1.389  -0.541  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.385   1.518   0.254  1.00  0.00           H  
HETATM   13  H5  UNL     1       0.234   0.313  -1.944  1.00  0.00           H  
HETATM   14  H6  UNL     1       1.516  -0.822  -1.361  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.693  -1.893  -1.149  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.015  -1.620   0.455  1.00  0.00           H  
HETATM   17  H9  UNL     1      -2.071   1.730   1.142  1.00  0.00           H  
CONECT    1    2    9   10
CONECT    2    3   11   12
CONECT    3    4   13   14
CONECT    4    5   15   16
CONECT    5    6    6    7    7
CONECT    5    8
CONECT    8   17
END
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SMILES for HMDB0253211 (Tramiprosate)

NCCCS(O)(=O)=O
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INCHI for HMDB0253211 (Tramiprosate)

InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-Amino-1-propanesulfonic acidKegg
3APSKegg
3-Amino-1-propanesulfonateGenerator
3-Amino-1-propanesulphonateGenerator
3-Amino-1-propanesulphonic acidGenerator
Tramiprosic acidGenerator
3-Aminopropylsulfonic acidMeSH
3-APSMeSH
3-Aminopropanesulfonic acidMeSH
3-Aminopropane-1-sulfonateGenerator
3-Aminopropane-1-sulphonateGenerator
3-Aminopropane-1-sulphonic acidGenerator
TramiprosateMeSH
Chemical FormulaC3H9NO3S
Average Molecular Weight139.173
Monoisotopic Molecular Weight139.030313849
IUPAC Name3-aminopropane-1-sulfonic acid
Traditional Namehomotaurine
CAS Registry NumberNot Available
SMILES
NCCCS(O)(=O)=O
InChI Identifier
InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7)
InChI KeySNKZJIOFVMKAOJ-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
  • Primary amine
  • Organosulfur compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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-2ALOGPS
logP-2.6ChemAxon
logS-0.27ALOGPS
pKa (Strongest Acidic)-0.99ChemAxon
pKa (Strongest Basic)10.19ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.39 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity29.47 m³·mol⁻¹ChemAxon
Polarizability12.84 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]+132.230932474
DeepCCS[M-H]-129.43530932474
DeepCCS[M-2H]-165.64430932474
DeepCCS[M+Na]+140.42630932474
AllCCS[M+H]+131.332859911
AllCCS[M+H-H2O]+127.232859911
AllCCS[M+NH4]+135.132859911
AllCCS[M+Na]+136.232859911
AllCCS[M-H]-127.232859911
AllCCS[M+Na-2H]-130.532859911
AllCCS[M+HCOO]-134.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TramiprosateNCCCS(O)(=O)=O2157.3Standard polar33892256
TramiprosateNCCCS(O)(=O)=O1137.0Standard non polar33892256
TramiprosateNCCCS(O)(=O)=O1414.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Tramiprosate,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CCCN1468.6Semi standard non polar33892256
Tramiprosate,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CCCN1378.6Standard non polar33892256
Tramiprosate,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CCCN2459.7Standard polar33892256
Tramiprosate,1TMS,isomer #2C[Si](C)(C)NCCCS(=O)(=O)O1558.6Semi standard non polar33892256
Tramiprosate,1TMS,isomer #2C[Si](C)(C)NCCCS(=O)(=O)O1396.6Standard non polar33892256
Tramiprosate,1TMS,isomer #2C[Si](C)(C)NCCCS(=O)(=O)O2540.5Standard polar33892256
Tramiprosate,2TMS,isomer #1C[Si](C)(C)NCCCS(=O)(=O)O[Si](C)(C)C1611.8Semi standard non polar33892256
Tramiprosate,2TMS,isomer #1C[Si](C)(C)NCCCS(=O)(=O)O[Si](C)(C)C1567.4Standard non polar33892256
Tramiprosate,2TMS,isomer #1C[Si](C)(C)NCCCS(=O)(=O)O[Si](C)(C)C2016.5Standard polar33892256
Tramiprosate,2TMS,isomer #2C[Si](C)(C)N(CCCS(=O)(=O)O)[Si](C)(C)C1752.6Semi standard non polar33892256
Tramiprosate,2TMS,isomer #2C[Si](C)(C)N(CCCS(=O)(=O)O)[Si](C)(C)C1657.4Standard non polar33892256
Tramiprosate,2TMS,isomer #2C[Si](C)(C)N(CCCS(=O)(=O)O)[Si](C)(C)C2418.9Standard polar33892256
Tramiprosate,3TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CCCN([Si](C)(C)C)[Si](C)(C)C1801.1Semi standard non polar33892256
Tramiprosate,3TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CCCN([Si](C)(C)C)[Si](C)(C)C1818.2Standard non polar33892256
Tramiprosate,3TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CCCN([Si](C)(C)C)[Si](C)(C)C1991.8Standard polar33892256
Tramiprosate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CCCN1697.3Semi standard non polar33892256
Tramiprosate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CCCN1668.4Standard non polar33892256
Tramiprosate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CCCN2545.4Standard polar33892256
Tramiprosate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCS(=O)(=O)O1825.6Semi standard non polar33892256
Tramiprosate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCS(=O)(=O)O1686.8Standard non polar33892256
Tramiprosate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCS(=O)(=O)O2645.6Standard polar33892256
Tramiprosate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCS(=O)(=O)O[Si](C)(C)C(C)(C)C2105.0Semi standard non polar33892256
Tramiprosate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCS(=O)(=O)O[Si](C)(C)C(C)(C)C2117.4Standard non polar33892256
Tramiprosate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCS(=O)(=O)O[Si](C)(C)C(C)(C)C2159.0Standard polar33892256
Tramiprosate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCCS(=O)(=O)O)[Si](C)(C)C(C)(C)C2212.5Semi standard non polar33892256
Tramiprosate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCCS(=O)(=O)O)[Si](C)(C)C(C)(C)C2186.4Standard non polar33892256
Tramiprosate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCCS(=O)(=O)O)[Si](C)(C)C(C)(C)C2441.3Standard polar33892256
Tramiprosate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2475.2Semi standard non polar33892256
Tramiprosate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2602.4Standard non polar33892256
Tramiprosate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2228.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tramiprosate GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-a6a2e92e973b689600112017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tramiprosate 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 - Tramiprosate 10V, Positive-QTOFsplash10-00dl-0900000000-66959ba94ad341ad274c2017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tramiprosate 20V, Positive-QTOFsplash10-0596-9500000000-4ed2663fc785f4bfb4f42017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tramiprosate 40V, Positive-QTOFsplash10-0006-9100000000-4a6ab032f63a76ef1b062017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tramiprosate 10V, Negative-QTOFsplash10-000i-4900000000-ae57944de6daece918e32017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tramiprosate 20V, Negative-QTOFsplash10-001r-9400000000-50e0a389268a422da0e22017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tramiprosate 40V, Negative-QTOFsplash10-001i-9000000000-d1e30bd9ede34408db012017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tramiprosate 10V, Negative-QTOFsplash10-000i-0900000000-0735f59de97763ca9c412021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tramiprosate 20V, Negative-QTOFsplash10-000i-2900000000-fa5cb6db18dfcefad36c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tramiprosate 40V, Negative-QTOFsplash10-001i-9000000000-a6fb8cd4d3dc149be3092021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tramiprosate 10V, Positive-QTOFsplash10-0006-1900000000-f7878a5851d46a1eb7342021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tramiprosate 20V, Positive-QTOFsplash10-0006-9200000000-1917a8769ba544b9822a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tramiprosate 40V, Positive-QTOFsplash10-0a4i-9000000000-1a1461a90577cb4e11372021-10-12Wishart 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 IDDB06527
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC03349
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHomotaurine
METLIN IDNot Available
PubChem Compound1646
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 ]