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Showing metabocard for 2-Mercaptoethylguanidine (HMDB0245191)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:17:12 UTC
Update Date2021-09-26 22:53:31 UTC
HMDB IDHMDB0245191
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Mercaptoethylguanidine
Description2-Mercaptoethylguanidine, also known as MEG-2SH, belongs to the class of organic compounds known as guanidines. Guanidines are compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5. Based on a literature review very few articles have been published on 2-Mercaptoethylguanidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-mercaptoethylguanidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Mercaptoethylguanidine 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 HMDB0245191 (2-Mercaptoethylguanidine)


  Mrv1652309112100172D          

  7  6  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    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
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
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3D MOL for HMDB0245191 (2-Mercaptoethylguanidine)

HMDB0245191
     RDKit          3D
2-Mercaptoethylguanidine
 16 15  0  0  0  0  0  0  0  0999 V2000
   -2.3908    0.0771   -1.4200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721    0.0877   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481    0.8226    0.7600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022   -0.5607   -0.6252 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686   -0.5754    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445    0.1488   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3752    0.2338    0.7905 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6761   -0.8301   -1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8061    0.9921   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    0.4495    1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984    1.7500    0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154   -1.6207    0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   -0.0445    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731   -0.4356   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5659    1.1201   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0844    1.0886    1.8713 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
  1  8  1  0
  1  9  1  0
  3 10  1  0
  3 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
M  END
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3D SDF for HMDB0245191 (2-Mercaptoethylguanidine)


  Mrv1652309112100172D          

  7  6  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    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
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245191

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(N)=NCCS

> <INCHI_IDENTIFIER>
InChI=1S/C3H9N3S/c4-3(5)6-1-2-7/h7H,1-2H2,(H4,4,5,6)

> <INCHI_KEY>
GAPFINWZKMCSBG-UHFFFAOYSA-N

> <FORMULA>
C3H9N3S

> <MOLECULAR_WEIGHT>
119.19

> <EXACT_MASS>
119.051718476

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.686028695115855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N''-(2-sulfanylethyl)guanidine

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-0.009170709970943864

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.707362221491135

> <JCHEM_PKA_STRONGEST_BASIC>
12.30463227950856

> <JCHEM_POLAR_SURFACE_AREA>
64.39999999999999

> <JCHEM_REFRACTIVITY>
32.8155

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N''-(2-sulfanylethyl)guanidine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0245191 (2-Mercaptoethylguanidine)

HMDB0245191
     RDKit          3D
2-Mercaptoethylguanidine
 16 15  0  0  0  0  0  0  0  0999 V2000
   -2.3908    0.0771   -1.4200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721    0.0877   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481    0.8226    0.7600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022   -0.5607   -0.6252 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686   -0.5754    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445    0.1488   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3752    0.2338    0.7905 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6761   -0.8301   -1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8061    0.9921   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    0.4495    1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984    1.7500    0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154   -1.6207    0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   -0.0445    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731   -0.4356   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5659    1.1201   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0844    1.0886    1.8713 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
  1  8  1  0
  1  9  1  0
  3 10  1  0
  3 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
M  END
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PDB for HMDB0245191 (2-Mercaptoethylguanidine)

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       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       4.620   2.667   0.000  0.00  0.00           S+0
HETATM    4  N   UNK     0       1.540   0.000   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.770  -1.334   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      -0.770   1.334   0.000  0.00  0.00           N+0
CONECT    1    2    4                                                       
CONECT    2    1    3                                                       
CONECT    3    2                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0245191 (2-Mercaptoethylguanidine)

COMPND    HMDB0245191
HETATM    1  N1  UNL     1      -2.391   0.077  -1.420  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.372   0.088  -0.436  1.00  0.00           C  
HETATM    3  N2  UNL     1      -1.548   0.823   0.760  1.00  0.00           N  
HETATM    4  N3  UNL     1      -0.302  -0.561  -0.625  1.00  0.00           N  
HETATM    5  C2  UNL     1       0.769  -0.575   0.361  1.00  0.00           C  
HETATM    6  C3  UNL     1       1.945   0.149  -0.283  1.00  0.00           C  
HETATM    7  S1  UNL     1       3.375   0.234   0.790  1.00  0.00           S  
HETATM    8  H1  UNL     1      -2.676  -0.830  -1.821  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.806   0.992  -1.694  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.146   0.449   1.528  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.098   1.750   0.924  1.00  0.00           H  
HETATM   12  H5  UNL     1       1.015  -1.621   0.615  1.00  0.00           H  
HETATM   13  H6  UNL     1       0.412  -0.044   1.265  1.00  0.00           H  
HETATM   14  H7  UNL     1       2.173  -0.436  -1.214  1.00  0.00           H  
HETATM   15  H8  UNL     1       1.566   1.120  -0.622  1.00  0.00           H  
HETATM   16  H9  UNL     1       3.084   1.089   1.871  1.00  0.00           H  
CONECT    1    2    8    9
CONECT    2    3    4    4
CONECT    3   10   11
CONECT    4    5
CONECT    5    6   12   13
CONECT    6    7   14   15
CONECT    7   16
END
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SMILES for HMDB0245191 (2-Mercaptoethylguanidine)

NC(N)=NCCS
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INCHI for HMDB0245191 (2-Mercaptoethylguanidine)

InChI=1S/C3H9N3S/c4-3(5)6-1-2-7/h7H,1-2H2,(H4,4,5,6)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Mercaptoethylguanidine dihydrobromideHMDB
2-Mercaptoethylguanidine hydrobromideHMDB
2-Mercaptoethylguanidine monohydrobromideHMDB
2-Mercaptoethylguanidine monohydrochlorideHMDB
2-Mercaptoethylguanidine, sulfate(2:1) saltHMDB
MEG-2SHHMDB
MercaptoethylguanidineHMDB
Chemical FormulaC3H9N3S
Average Molecular Weight119.19
Monoisotopic Molecular Weight119.051718476
IUPAC NameN''-(2-sulfanylethyl)guanidine
Traditional NameN''-(2-sulfanylethyl)guanidine
CAS Registry NumberNot Available
SMILES
NC(N)=NCCS
InChI Identifier
InChI=1S/C3H9N3S/c4-3(5)6-1-2-7/h7H,1-2H2,(H4,4,5,6)
InChI KeyGAPFINWZKMCSBG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as guanidines. Guanidines are compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassGuanidines
Direct ParentGuanidines
Alternative Parents
Substituents
  • Guanidine
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Alkylthiol
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organosulfur 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-0.41ALOGPS
logP-0.0092ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)9.71ChemAxon
pKa (Strongest Basic)12.3ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area64.4 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity32.82 m³·mol⁻¹ChemAxon
Polarizability12.69 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]+128.67730932474
DeepCCS[M-H]-126.57130932474
DeepCCS[M-2H]-162.12330932474
DeepCCS[M+Na]+136.26230932474
AllCCS[M+H]+128.632859911
AllCCS[M+H-H2O]+124.432859911
AllCCS[M+NH4]+132.432859911
AllCCS[M+Na]+133.532859911
AllCCS[M-H]-131.032859911
AllCCS[M+Na-2H]-135.032859911
AllCCS[M+HCOO]-139.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-MercaptoethylguanidineNC(N)=NCCS2419.2Standard polar33892256
2-MercaptoethylguanidineNC(N)=NCCS1185.4Standard non polar33892256
2-MercaptoethylguanidineNC(N)=NCCS1773.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Mercaptoethylguanidine,1TMS,isomer #1C[Si](C)(C)SCCN=C(N)N1563.5Semi standard non polar33892256
2-Mercaptoethylguanidine,1TMS,isomer #1C[Si](C)(C)SCCN=C(N)N1377.4Standard non polar33892256
2-Mercaptoethylguanidine,1TMS,isomer #1C[Si](C)(C)SCCN=C(N)N2731.4Standard polar33892256
2-Mercaptoethylguanidine,1TMS,isomer #2C[Si](C)(C)NC(N)=NCCS1614.8Semi standard non polar33892256
2-Mercaptoethylguanidine,1TMS,isomer #2C[Si](C)(C)NC(N)=NCCS1318.1Standard non polar33892256
2-Mercaptoethylguanidine,1TMS,isomer #2C[Si](C)(C)NC(N)=NCCS2249.2Standard polar33892256
2-Mercaptoethylguanidine,2TMS,isomer #1C[Si](C)(C)NC(N)=NCCS[Si](C)(C)C1744.2Semi standard non polar33892256
2-Mercaptoethylguanidine,2TMS,isomer #1C[Si](C)(C)NC(N)=NCCS[Si](C)(C)C1553.9Standard non polar33892256
2-Mercaptoethylguanidine,2TMS,isomer #1C[Si](C)(C)NC(N)=NCCS[Si](C)(C)C2632.7Standard polar33892256
2-Mercaptoethylguanidine,2TMS,isomer #2C[Si](C)(C)NC(=NCCS)N[Si](C)(C)C1758.1Semi standard non polar33892256
2-Mercaptoethylguanidine,2TMS,isomer #2C[Si](C)(C)NC(=NCCS)N[Si](C)(C)C1446.5Standard non polar33892256
2-Mercaptoethylguanidine,2TMS,isomer #2C[Si](C)(C)NC(=NCCS)N[Si](C)(C)C2118.8Standard polar33892256
2-Mercaptoethylguanidine,2TMS,isomer #3C[Si](C)(C)N(C(N)=NCCS)[Si](C)(C)C1643.5Semi standard non polar33892256
2-Mercaptoethylguanidine,2TMS,isomer #3C[Si](C)(C)N(C(N)=NCCS)[Si](C)(C)C1534.5Standard non polar33892256
2-Mercaptoethylguanidine,2TMS,isomer #3C[Si](C)(C)N(C(N)=NCCS)[Si](C)(C)C2286.5Standard polar33892256
2-Mercaptoethylguanidine,3TMS,isomer #1C[Si](C)(C)NC(=NCCS[Si](C)(C)C)N[Si](C)(C)C1886.5Semi standard non polar33892256
2-Mercaptoethylguanidine,3TMS,isomer #1C[Si](C)(C)NC(=NCCS[Si](C)(C)C)N[Si](C)(C)C1543.2Standard non polar33892256
2-Mercaptoethylguanidine,3TMS,isomer #1C[Si](C)(C)NC(=NCCS[Si](C)(C)C)N[Si](C)(C)C2510.0Standard polar33892256
2-Mercaptoethylguanidine,3TMS,isomer #2C[Si](C)(C)SCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C1818.1Semi standard non polar33892256
2-Mercaptoethylguanidine,3TMS,isomer #2C[Si](C)(C)SCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C1688.2Standard non polar33892256
2-Mercaptoethylguanidine,3TMS,isomer #2C[Si](C)(C)SCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C2534.4Standard polar33892256
2-Mercaptoethylguanidine,3TMS,isomer #3C[Si](C)(C)NC(=NCCS)N([Si](C)(C)C)[Si](C)(C)C1711.3Semi standard non polar33892256
2-Mercaptoethylguanidine,3TMS,isomer #3C[Si](C)(C)NC(=NCCS)N([Si](C)(C)C)[Si](C)(C)C1634.1Standard non polar33892256
2-Mercaptoethylguanidine,3TMS,isomer #3C[Si](C)(C)NC(=NCCS)N([Si](C)(C)C)[Si](C)(C)C1991.8Standard polar33892256
2-Mercaptoethylguanidine,4TMS,isomer #1C[Si](C)(C)NC(=NCCS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1862.5Semi standard non polar33892256
2-Mercaptoethylguanidine,4TMS,isomer #1C[Si](C)(C)NC(=NCCS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1726.6Standard non polar33892256
2-Mercaptoethylguanidine,4TMS,isomer #1C[Si](C)(C)NC(=NCCS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2168.0Standard polar33892256
2-Mercaptoethylguanidine,4TMS,isomer #2C[Si](C)(C)N(C(=NCCS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1765.7Semi standard non polar33892256
2-Mercaptoethylguanidine,4TMS,isomer #2C[Si](C)(C)N(C(=NCCS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1825.6Standard non polar33892256
2-Mercaptoethylguanidine,4TMS,isomer #2C[Si](C)(C)N(C(=NCCS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1923.8Standard polar33892256
2-Mercaptoethylguanidine,5TMS,isomer #1C[Si](C)(C)SCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1986.8Semi standard non polar33892256
2-Mercaptoethylguanidine,5TMS,isomer #1C[Si](C)(C)SCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1929.6Standard non polar33892256
2-Mercaptoethylguanidine,5TMS,isomer #1C[Si](C)(C)SCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1888.2Standard polar33892256
2-Mercaptoethylguanidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SCCN=C(N)N1747.6Semi standard non polar33892256
2-Mercaptoethylguanidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SCCN=C(N)N1623.2Standard non polar33892256
2-Mercaptoethylguanidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SCCN=C(N)N2966.6Standard polar33892256
2-Mercaptoethylguanidine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(N)=NCCS1768.6Semi standard non polar33892256
2-Mercaptoethylguanidine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(N)=NCCS1509.4Standard non polar33892256
2-Mercaptoethylguanidine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(N)=NCCS2423.5Standard polar33892256
2-Mercaptoethylguanidine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(N)=NCCS[Si](C)(C)C(C)(C)C2164.6Semi standard non polar33892256
2-Mercaptoethylguanidine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(N)=NCCS[Si](C)(C)C(C)(C)C1912.3Standard non polar33892256
2-Mercaptoethylguanidine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(N)=NCCS[Si](C)(C)C(C)(C)C2788.0Standard polar33892256
2-Mercaptoethylguanidine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=NCCS)N[Si](C)(C)C(C)(C)C2127.8Semi standard non polar33892256
2-Mercaptoethylguanidine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=NCCS)N[Si](C)(C)C(C)(C)C1808.6Standard non polar33892256
2-Mercaptoethylguanidine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=NCCS)N[Si](C)(C)C(C)(C)C2241.3Standard polar33892256
2-Mercaptoethylguanidine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(N)=NCCS)[Si](C)(C)C(C)(C)C1976.5Semi standard non polar33892256
2-Mercaptoethylguanidine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(N)=NCCS)[Si](C)(C)C(C)(C)C1914.3Standard non polar33892256
2-Mercaptoethylguanidine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(N)=NCCS)[Si](C)(C)C(C)(C)C2442.0Standard polar33892256
2-Mercaptoethylguanidine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NCCS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2526.9Semi standard non polar33892256
2-Mercaptoethylguanidine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NCCS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2075.0Standard non polar33892256
2-Mercaptoethylguanidine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NCCS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2596.6Standard polar33892256
2-Mercaptoethylguanidine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)SCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2424.6Semi standard non polar33892256
2-Mercaptoethylguanidine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)SCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2271.9Standard non polar33892256
2-Mercaptoethylguanidine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)SCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2756.1Standard polar33892256
2-Mercaptoethylguanidine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=NCCS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2248.1Semi standard non polar33892256
2-Mercaptoethylguanidine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=NCCS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2241.4Standard non polar33892256
2-Mercaptoethylguanidine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=NCCS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2268.2Standard polar33892256
2-Mercaptoethylguanidine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NCCS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2689.5Semi standard non polar33892256
2-Mercaptoethylguanidine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NCCS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2466.5Standard non polar33892256
2-Mercaptoethylguanidine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NCCS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2451.7Standard polar33892256
2-Mercaptoethylguanidine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=NCCS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2508.8Semi standard non polar33892256
2-Mercaptoethylguanidine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=NCCS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2581.2Standard non polar33892256
2-Mercaptoethylguanidine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=NCCS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2291.7Standard polar33892256
2-Mercaptoethylguanidine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)SCCN=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)C2914.1Semi standard non polar33892256
2-Mercaptoethylguanidine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)SCCN=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)C2768.8Standard non polar33892256
2-Mercaptoethylguanidine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)SCCN=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)C2347.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Mercaptoethylguanidine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0005-9000000000-9d85488b917a30e7816e2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Mercaptoethylguanidine 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 - 2-Mercaptoethylguanidine 10V, Positive-QTOFsplash10-0w90-5900000000-29e8590c775c4de8cc752021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Mercaptoethylguanidine 20V, Positive-QTOFsplash10-03di-9000000000-fe941ff90cc73253718d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Mercaptoethylguanidine 40V, Positive-QTOFsplash10-0006-9000000000-1cfcd134c67588032b4b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Mercaptoethylguanidine 10V, Negative-QTOFsplash10-00xr-9300000000-ba046df56f0c4b73d43a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Mercaptoethylguanidine 20V, Negative-QTOFsplash10-000x-9200000000-0951ff9ef230cb3a3f602021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Mercaptoethylguanidine 40V, Negative-QTOFsplash10-0006-9000000000-52851cc40e0c897f312b2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart 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 ID3929
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4070
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 ]