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Showing metabocard for Taurocyamine (HMDB0003584)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-08-13 00:52:45 UTC
Update Date2023-02-21 17:16:44 UTC
HMDB IDHMDB0003584
Secondary Accession Numbers
  • HMDB03584
Metabolite Identification
Common NameTaurocyamine
DescriptionTaurocyamine is a guanidino-taurine analogue derived from taurine. It is an intermediate of taurine and hypotaurine metabolism. The concentration of taurocyamine present in the human urine and serum could be as low as 8-78 pmol/ml. (PMID: 6520173 ) Plasma levels of taurocyamine are significantly increased in patients with chronic renal failure with or without hemodialysis. (PMID: 10516995 ). Taurocyamine is an endogenous alkaline "shifter". It effectively reduces the extent of brain intracellular lactic acidosis brought about by anoxic insult. A pH alkaline shift may protect the brain against the deleterious effects of lactic acidosis. (PMID: 8241459 ). Taurocyamine is an inhibitor of taurine transport and a glycine receptor antagonist in the brain (PMID: 12411417 ).
Structure
Data?1676999804
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0003584 (Taurocyamine)


  Mrv0541 02231219462D          

 10  9  0  0  0  0            999 V2000
   17.3552  -15.5970    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.6407  -16.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9427  -14.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7677  -16.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0698  -12.7095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4987  -12.7095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7842  -13.9470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0698  -15.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0698  -14.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7842  -13.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0003584 (Taurocyamine)

HMDB0003584
     RDKit          3D
Taurocyamine
 19 18  0  0  0  0  0  0  0  0999 V2000
    2.4420   -0.1129   -0.8066 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7604    0.1413    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    0.8824    1.4148 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689   -0.2579    0.6600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1362   -1.0065   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033   -1.1407   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841    0.4559    0.1048 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.7559    1.2843    1.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8479    0.1892    0.4199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2455    1.2807   -1.3521 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418    0.6985   -1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6475   -1.0807   -1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303    1.9252    1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8340    0.3685    2.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552   -2.0452   -0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618   -0.4722   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737   -1.6450    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538   -1.7102   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590    2.2453   -1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
 10 19  1  0
M  END
Download

3D SDF for HMDB0003584 (Taurocyamine)


  Mrv0541 02231219462D          

 10  9  0  0  0  0            999 V2000
   17.3552  -15.5970    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.6407  -16.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9427  -14.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7677  -16.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0698  -12.7095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4987  -12.7095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7842  -13.9470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0698  -15.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0698  -14.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7842  -13.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003584

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(N)=NCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H9N3O3S/c4-3(5)6-1-2-10(7,8)9/h1-2H2,(H4,4,5,6)(H,7,8,9)

> <INCHI_KEY>
JKLRIMRKZBSSED-UHFFFAOYSA-N

> <FORMULA>
C3H9N3O3S

> <MOLECULAR_WEIGHT>
167.187

> <EXACT_MASS>
167.036461859

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
14.964769025053343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(diaminomethylidene)amino]ethane-1-sulfonic acid

> <ALOGPS_LOGP>
-2.31

> <JCHEM_LOGP>
-2.3847301697798278

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2187804644980842

> <JCHEM_PKA_STRONGEST_BASIC>
11.766340779660142

> <JCHEM_POLAR_SURFACE_AREA>
118.77

> <JCHEM_REFRACTIVITY>
35.0269

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(diaminomethylidene)amino]ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0003584 (Taurocyamine)

HMDB0003584
     RDKit          3D
Taurocyamine
 19 18  0  0  0  0  0  0  0  0999 V2000
    2.4420   -0.1129   -0.8066 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7604    0.1413    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    0.8824    1.4148 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689   -0.2579    0.6600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1362   -1.0065   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033   -1.1407   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841    0.4559    0.1048 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.7559    1.2843    1.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8479    0.1892    0.4199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2455    1.2807   -1.3521 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418    0.6985   -1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6475   -1.0807   -1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303    1.9252    1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8340    0.3685    2.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552   -2.0452   -0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618   -0.4722   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737   -1.6450    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538   -1.7102   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590    2.2453   -1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
 10 19  1  0
M  END
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PDB for HMDB0003584 (Taurocyamine)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      32.396 -29.114   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      31.063 -29.884   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      31.626 -27.781   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      33.166 -30.448   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      33.730 -23.724   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      36.398 -23.724   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      35.064 -26.034   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      33.730 -28.344   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.730 -26.804   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      35.064 -24.494   0.000  0.00  0.00           C+0
CONECT    1    2    3    4    8                                             
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5   10                                                            
CONECT    6   10                                                            
CONECT    7    9   10                                                       
CONECT    8    1    9                                                       
CONECT    9    7    8                                                       
CONECT   10    5    6    7                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0003584 (Taurocyamine)

COMPND    HMDB0003584
HETATM    1  N1  UNL     1       2.442  -0.113  -0.807  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.760   0.141   0.412  1.00  0.00           C  
HETATM    3  N2  UNL     1       2.441   0.882   1.415  1.00  0.00           N  
HETATM    4  N3  UNL     1       0.569  -0.258   0.660  1.00  0.00           N  
HETATM    5  C2  UNL     1      -0.136  -1.006  -0.336  1.00  0.00           C  
HETATM    6  C3  UNL     1      -1.603  -1.141  -0.010  1.00  0.00           C  
HETATM    7  S1  UNL     1      -2.384   0.456   0.105  1.00  0.00           S  
HETATM    8  O1  UNL     1      -1.756   1.284   1.187  1.00  0.00           O  
HETATM    9  O2  UNL     1      -3.848   0.189   0.420  1.00  0.00           O  
HETATM   10  O3  UNL     1      -2.245   1.281  -1.352  1.00  0.00           O  
HETATM   11  H1  UNL     1       2.742   0.698  -1.390  1.00  0.00           H  
HETATM   12  H2  UNL     1       2.648  -1.081  -1.128  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.530   1.925   1.303  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.834   0.368   2.236  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.255  -2.045  -0.461  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.062  -0.472  -1.305  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.774  -1.645   0.964  1.00  0.00           H  
HETATM   18  H8  UNL     1      -2.154  -1.710  -0.784  1.00  0.00           H  
HETATM   19  H9  UNL     1      -2.259   2.245  -1.129  1.00  0.00           H  
CONECT    1    2   11   12
CONECT    2    3    4    4
CONECT    3   13   14
CONECT    4    5
CONECT    5    6   15   16
CONECT    6    7   17   18
CONECT    7    8    8    9    9
CONECT    7   10
CONECT   10   19
END
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SMILES for HMDB0003584 (Taurocyamine)

NC(N)=NCCS(O)(=O)=O
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INCHI for HMDB0003584 (Taurocyamine)

InChI=1S/C3H9N3O3S/c4-3(5)6-1-2-10(7,8)9/h1-2H2,(H4,4,5,6)(H,7,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-{[amino(imino)methyl]amino}ethanesulfonic acidChEBI
Guanidinoethane sulfonic acidChEBI
N-(Aminoiminomethyl) taurineChEBI
2-{[amino(imino)methyl]amino}ethanesulfonateGenerator
2-{[amino(imino)methyl]amino}ethanesulphonateGenerator
2-{[amino(imino)methyl]amino}ethanesulphonic acidGenerator
Guanidinoethane sulfonateGenerator
Guanidinoethane sulphonateGenerator
Guanidinoethane sulphonic acidGenerator
2-{Carbamimidamido}ethanesulfonateHMDB
2-{Carbamimidamido}ethanesulfonic acidHMDB
GuanidinoethanesulfonateHMDB
Guanidinoethanesulfonic acidHMDB
Guanidinoethyl sulfonateHMDB, MeSH
Guanodinoethane sulfonateMeSH, HMDB
Chemical FormulaC3H9N3O3S
Average Molecular Weight167.187
Monoisotopic Molecular Weight167.036461859
IUPAC Name2-[(diaminomethylidene)amino]ethane-1-sulfonic acid
Traditional Name2-[(diaminomethylidene)amino]ethanesulfonic acid
CAS Registry Number543-18-0
SMILES
NC(N)=NCCS(O)(=O)=O
InChI Identifier
InChI=1S/C3H9N3O3S/c4-3(5)6-1-2-10(7,8)9/h1-2H2,(H4,4,5,6)(H,7,8,9)
InChI KeyJKLRIMRKZBSSED-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
  • Guanidine
  • Carboximidamide
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Imine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility39 mg/mL at 21 °CNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility13.2 g/LALOGPS
logP-2.3ALOGPS
logP-2.4ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)-1.2ChemAxon
pKa (Strongest Basic)11.77ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area118.77 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity35.03 m³·mol⁻¹ChemAxon
Polarizability14.96 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
DarkChem[M+H]+136.2131661259
DarkChem[M-H]-129.21431661259
DeepCCS[M+H]+129.08130932474
DeepCCS[M-H]-125.74230932474
DeepCCS[M-2H]-162.60630932474
DeepCCS[M+Na]+137.65330932474
AllCCS[M+H]+136.632859911
AllCCS[M+H-H2O]+132.732859911
AllCCS[M+NH4]+140.232859911
AllCCS[M+Na]+141.232859911
AllCCS[M-H]-130.232859911
AllCCS[M+Na-2H]-132.632859911
AllCCS[M+HCOO]-135.332859911

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. Predicted by Afia on May 17, 2022.1.02 minutes32390414
Predicted by Siyang on May 30, 20228.4747 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.74 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid400.0 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid420.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid307.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid37.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid199.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid70.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid264.4 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 Acid218.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)949.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid550.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid36.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid598.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid200.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid315.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate808.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA577.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water366.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TaurocyamineNC(N)=NCCS(O)(=O)=O2654.4Standard polar33892256
TaurocyamineNC(N)=NCCS(O)(=O)=O1324.1Standard non polar33892256
TaurocyamineNC(N)=NCCS(O)(=O)=O2104.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Taurocyamine,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CCN=C(N)N1798.0Semi standard non polar33892256
Taurocyamine,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CCN=C(N)N1593.5Standard non polar33892256
Taurocyamine,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CCN=C(N)N3693.6Standard polar33892256
Taurocyamine,1TMS,isomer #2C[Si](C)(C)NC(N)=NCCS(=O)(=O)O1944.6Semi standard non polar33892256
Taurocyamine,1TMS,isomer #2C[Si](C)(C)NC(N)=NCCS(=O)(=O)O1605.5Standard non polar33892256
Taurocyamine,1TMS,isomer #2C[Si](C)(C)NC(N)=NCCS(=O)(=O)O3662.4Standard polar33892256
Taurocyamine,2TMS,isomer #1C[Si](C)(C)NC(N)=NCCS(=O)(=O)O[Si](C)(C)C1986.4Semi standard non polar33892256
Taurocyamine,2TMS,isomer #1C[Si](C)(C)NC(N)=NCCS(=O)(=O)O[Si](C)(C)C1772.1Standard non polar33892256
Taurocyamine,2TMS,isomer #1C[Si](C)(C)NC(N)=NCCS(=O)(=O)O[Si](C)(C)C3387.7Standard polar33892256
Taurocyamine,2TMS,isomer #2C[Si](C)(C)NC(=NCCS(=O)(=O)O)N[Si](C)(C)C2078.5Semi standard non polar33892256
Taurocyamine,2TMS,isomer #2C[Si](C)(C)NC(=NCCS(=O)(=O)O)N[Si](C)(C)C1713.7Standard non polar33892256
Taurocyamine,2TMS,isomer #2C[Si](C)(C)NC(=NCCS(=O)(=O)O)N[Si](C)(C)C3484.9Standard polar33892256
Taurocyamine,2TMS,isomer #3C[Si](C)(C)N(C(N)=NCCS(=O)(=O)O)[Si](C)(C)C2015.6Semi standard non polar33892256
Taurocyamine,2TMS,isomer #3C[Si](C)(C)N(C(N)=NCCS(=O)(=O)O)[Si](C)(C)C1878.3Standard non polar33892256
Taurocyamine,2TMS,isomer #3C[Si](C)(C)N(C(N)=NCCS(=O)(=O)O)[Si](C)(C)C3589.8Standard polar33892256
Taurocyamine,3TMS,isomer #1C[Si](C)(C)NC(=NCCS(=O)(=O)O[Si](C)(C)C)N[Si](C)(C)C2086.7Semi standard non polar33892256
Taurocyamine,3TMS,isomer #1C[Si](C)(C)NC(=NCCS(=O)(=O)O[Si](C)(C)C)N[Si](C)(C)C1870.2Standard non polar33892256
Taurocyamine,3TMS,isomer #1C[Si](C)(C)NC(=NCCS(=O)(=O)O[Si](C)(C)C)N[Si](C)(C)C3013.8Standard polar33892256
Taurocyamine,3TMS,isomer #2C[Si](C)(C)OS(=O)(=O)CCN=C(N)N([Si](C)(C)C)[Si](C)(C)C2002.3Semi standard non polar33892256
Taurocyamine,3TMS,isomer #2C[Si](C)(C)OS(=O)(=O)CCN=C(N)N([Si](C)(C)C)[Si](C)(C)C2015.1Standard non polar33892256
Taurocyamine,3TMS,isomer #2C[Si](C)(C)OS(=O)(=O)CCN=C(N)N([Si](C)(C)C)[Si](C)(C)C3277.4Standard polar33892256
Taurocyamine,3TMS,isomer #3C[Si](C)(C)NC(=NCCS(=O)(=O)O)N([Si](C)(C)C)[Si](C)(C)C2093.5Semi standard non polar33892256
Taurocyamine,3TMS,isomer #3C[Si](C)(C)NC(=NCCS(=O)(=O)O)N([Si](C)(C)C)[Si](C)(C)C2032.5Standard non polar33892256
Taurocyamine,3TMS,isomer #3C[Si](C)(C)NC(=NCCS(=O)(=O)O)N([Si](C)(C)C)[Si](C)(C)C3136.7Standard polar33892256
Taurocyamine,4TMS,isomer #1C[Si](C)(C)NC(=NCCS(=O)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2083.2Semi standard non polar33892256
Taurocyamine,4TMS,isomer #1C[Si](C)(C)NC(=NCCS(=O)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2157.6Standard non polar33892256
Taurocyamine,4TMS,isomer #1C[Si](C)(C)NC(=NCCS(=O)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2723.8Standard polar33892256
Taurocyamine,4TMS,isomer #2C[Si](C)(C)N(C(=NCCS(=O)(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2171.3Semi standard non polar33892256
Taurocyamine,4TMS,isomer #2C[Si](C)(C)N(C(=NCCS(=O)(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2293.3Standard non polar33892256
Taurocyamine,4TMS,isomer #2C[Si](C)(C)N(C(=NCCS(=O)(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2770.1Standard polar33892256
Taurocyamine,5TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2172.7Semi standard non polar33892256
Taurocyamine,5TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2396.4Standard non polar33892256
Taurocyamine,5TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2464.1Standard polar33892256
Taurocyamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CCN=C(N)N2037.5Semi standard non polar33892256
Taurocyamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CCN=C(N)N1883.3Standard non polar33892256
Taurocyamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CCN=C(N)N3777.4Standard polar33892256
Taurocyamine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(N)=NCCS(=O)(=O)O2167.8Semi standard non polar33892256
Taurocyamine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(N)=NCCS(=O)(=O)O1903.2Standard non polar33892256
Taurocyamine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(N)=NCCS(=O)(=O)O3718.9Standard polar33892256
Taurocyamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(N)=NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C2406.5Semi standard non polar33892256
Taurocyamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(N)=NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C2326.8Standard non polar33892256
Taurocyamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(N)=NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C3471.4Standard polar33892256
Taurocyamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=NCCS(=O)(=O)O)N[Si](C)(C)C(C)(C)C2516.0Semi standard non polar33892256
Taurocyamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=NCCS(=O)(=O)O)N[Si](C)(C)C(C)(C)C2270.2Standard non polar33892256
Taurocyamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=NCCS(=O)(=O)O)N[Si](C)(C)C(C)(C)C3324.3Standard polar33892256
Taurocyamine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(N)=NCCS(=O)(=O)O)[Si](C)(C)C(C)(C)C2421.3Semi standard non polar33892256
Taurocyamine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(N)=NCCS(=O)(=O)O)[Si](C)(C)C(C)(C)C2380.9Standard non polar33892256
Taurocyamine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(N)=NCCS(=O)(=O)O)[Si](C)(C)C(C)(C)C3585.2Standard polar33892256
Taurocyamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2728.7Semi standard non polar33892256
Taurocyamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2659.0Standard non polar33892256
Taurocyamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C3022.6Standard polar33892256
Taurocyamine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)(=O)CCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2640.5Semi standard non polar33892256
Taurocyamine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)(=O)CCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2782.2Standard non polar33892256
Taurocyamine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)(=O)CCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3379.3Standard polar33892256
Taurocyamine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=NCCS(=O)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2689.8Semi standard non polar33892256
Taurocyamine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=NCCS(=O)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2800.7Standard non polar33892256
Taurocyamine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=NCCS(=O)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3072.9Standard polar33892256
Taurocyamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2898.4Semi standard non polar33892256
Taurocyamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3186.2Standard non polar33892256
Taurocyamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2891.9Standard polar33892256
Taurocyamine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=NCCS(=O)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2952.7Semi standard non polar33892256
Taurocyamine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=NCCS(=O)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3280.8Standard non polar33892256
Taurocyamine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=NCCS(=O)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2873.0Standard polar33892256
Taurocyamine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3171.7Semi standard non polar33892256
Taurocyamine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3634.5Standard non polar33892256
Taurocyamine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2746.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Taurocyamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-5d0ff50ed9e292bc57612017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurocyamine 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 - Taurocyamine 10V, Positive-QTOFsplash10-014i-2900000000-d81934294777501815ce2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurocyamine 20V, Positive-QTOFsplash10-0rr9-6900000000-b75d6cbc0d63f52cdcf62015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurocyamine 40V, Positive-QTOFsplash10-03dl-9000000000-5c6e66d0f7839693913a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurocyamine 10V, Negative-QTOFsplash10-00di-4900000000-4f6a8534ca438c883a3b2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurocyamine 20V, Negative-QTOFsplash10-00di-6900000000-f233f7d655f669f23b462015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurocyamine 40V, Negative-QTOFsplash10-0006-9000000000-6712fd95b9d7a75c12d62015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurocyamine 10V, Negative-QTOFsplash10-01b9-0900000000-1483b170415943fe383e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurocyamine 20V, Negative-QTOFsplash10-00si-7900000000-ecfd95be7aa1dee6d4712021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurocyamine 40V, Negative-QTOFsplash10-001i-9100000000-bedf4a24c6d82b1966762021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurocyamine 10V, Positive-QTOFsplash10-0wmi-5900000000-4a6adc3b34ab304ba24e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurocyamine 20V, Positive-QTOFsplash10-0hmx-9600000000-b0c43f891c3c12e0805b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurocyamine 40V, Positive-QTOFsplash10-0006-9000000000-10c47a8556e23a2ec4672021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm (predicted from logP)
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.33 uMAdult (>18 years old)FemaleNormal details
BloodDetected and Quantified0.41 uMAdult (>18 years old)MaleNormal details
BloodDetected and Quantified<0.300 uMAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified2.56 uMAdult (>18 years old)MaleUremia details
BloodDetected and Quantified1.31 uMAdult (>18 years old)FemaleArteriosclerosis details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease References
Uremia
  1. Kai M, Miyazaki T, Ohkura Y: High-performance liquid chromatographic measurement of guanidino compounds of clinical importance in human urine and serum by pre-column fluorescence derivatization using benzoin. J Chromatogr. 1984 Nov 28;311(2):257-66. [PubMed:6520173 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023202
KNApSAcK IDNot Available
Chemspider ID61635
KEGG Compound IDC01959
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6962
PubChem Compound68340
PDB IDNot Available
ChEBI ID17228
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00000427
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Kai M, Miyazaki T, Ohkura Y: High-performance liquid chromatographic measurement of guanidino compounds of clinical importance in human urine and serum by pre-column fluorescence derivatization using benzoin. J Chromatogr. 1984 Nov 28;311(2):257-66. [PubMed:6520173 ]
  2. Tanaka A, Takahashi Y, Mizokuchi M, Shimada N, Koide H: Plasma, urinary, and erythrocyte concentrations of guanidino compounds in patients with chronic renal failure. Ren Fail. 1999 Sep;21(5):499-514. [PubMed:10516995 ]
  3. Sergeeva OA, Chepkova AN, Haas HL: Guanidinoethyl sulphonate is a glycine receptor antagonist in striatum. Br J Pharmacol. 2002 Nov;137(6):855-60. [PubMed:12411417 ]
  4. Nakada T, Kwee IL: Guanidinoethane sulfate: brain pH alkaline shifter. Neuroreport. 1993 Aug;4(8):1035-8. [PubMed:8241459 ]