Hmdb loader

Showing metabocard for 2-Aminoethanesulfonamide (HMDB0245014)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:07:39 UTC
Update Date2021-09-26 22:53:10 UTC
HMDB IDHMDB0245014
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Aminoethanesulfonamide
Description2-aminoethane-1-sulfonamide belongs to the class of organic compounds known as organosulfonamides. Organosulfonamides are compounds containing the sulfonamide functional group, an amide of sulfonic acid with the general structure R1S(=O)2N(R2)R3 (R1=alkyl, aryl; R2,R3=H, alkyl, aryl). Based on a literature review very few articles have been published on 2-aminoethane-1-sulfonamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-aminoethanesulfonamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Aminoethanesulfonamide 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245014 (2-Aminoethanesulfonamide)


  Mrv1652309112100072D          

  7  6  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0245014 (2-Aminoethanesulfonamide)

HMDB0245014
     RDKit          3D
2-Aminoethanesulfonamide
 15 14  0  0  0  0  0  0  0  0999 V2000
   -2.4312    0.5990   -0.0936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0973    0.2283    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1976    0.0003   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167   -0.4512   -0.2623 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.9446    0.8771    0.7074 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -0.7165   -1.4029 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101   -1.6428    0.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124    0.9636    0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9400   -0.2826   -0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5873    0.9828    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738   -0.7204    0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1275    0.8925   -1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6169   -0.8141   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526    0.6042    1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917    1.2811    0.2270 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
  4  6  2  0
  4  7  2  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  5 14  1  0
  5 15  1  0
M  END
Download

3D SDF for HMDB0245014 (2-Aminoethanesulfonamide)


  Mrv1652309112100072D          

  7  6  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245014

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C2H8N2O2S/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)

> <INCHI_KEY>
MVQXBXLDXSQURK-UHFFFAOYSA-N

> <FORMULA>
C2H8N2O2S

> <MOLECULAR_WEIGHT>
124.16

> <EXACT_MASS>
124.03064868

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.390699103598154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminoethane-1-sulfonamide

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-2.1800441069999996

> <ALOGPS_LOGS>
-0.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.92387330567679

> <JCHEM_PKA_STRONGEST_BASIC>
8.449393645822854

> <JCHEM_POLAR_SURFACE_AREA>
86.17999999999999

> <JCHEM_REFRACTIVITY>
26.140500000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethanesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245014 (2-Aminoethanesulfonamide)

HMDB0245014
     RDKit          3D
2-Aminoethanesulfonamide
 15 14  0  0  0  0  0  0  0  0999 V2000
   -2.4312    0.5990   -0.0936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0973    0.2283    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1976    0.0003   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167   -0.4512   -0.2623 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.9446    0.8771    0.7074 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -0.7165   -1.4029 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101   -1.6428    0.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124    0.9636    0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9400   -0.2826   -0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5873    0.9828    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738   -0.7204    0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1275    0.8925   -1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6169   -0.8141   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526    0.6042    1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917    1.2811    0.2270 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
  4  6  2  0
  4  7  2  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  5 14  1  0
  5 15  1  0
M  END
Download

PDB for HMDB0245014 (2-Aminoethanesulfonamide)

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   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       3.850  -1.334   0.000  0.00  0.00           S+0
HETATM    4  O   UNK     0       5.390  -1.334   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       3.850   0.206   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       3.850  -2.874   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7    1                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
Download

3D PDB for HMDB0245014 (2-Aminoethanesulfonamide)

COMPND    HMDB0245014
HETATM    1  N1  UNL     1      -2.431   0.599  -0.094  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.097   0.228   0.291  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.198   0.000  -0.908  1.00  0.00           C  
HETATM    4  S1  UNL     1       1.417  -0.451  -0.262  1.00  0.00           S  
HETATM    5  N2  UNL     1       1.945   0.877   0.707  1.00  0.00           N  
HETATM    6  O1  UNL     1       2.368  -0.717  -1.403  1.00  0.00           O  
HETATM    7  O2  UNL     1       1.310  -1.643   0.628  1.00  0.00           O  
HETATM    8  H1  UNL     1      -2.912   0.964   0.761  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.940  -0.283  -0.357  1.00  0.00           H  
HETATM   10  H3  UNL     1      -0.587   0.983   0.923  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.074  -0.720   0.882  1.00  0.00           H  
HETATM   12  H5  UNL     1      -0.127   0.892  -1.546  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.617  -0.814  -1.537  1.00  0.00           H  
HETATM   14  H7  UNL     1       2.153   0.604   1.687  1.00  0.00           H  
HETATM   15  H8  UNL     1       2.792   1.281   0.227  1.00  0.00           H  
CONECT    1    2    8    9
CONECT    2    3   10   11
CONECT    3    4   12   13
CONECT    4    5    6    6    7
CONECT    4    7
CONECT    5   14   15
END
Download

SMILES for HMDB0245014 (2-Aminoethanesulfonamide)

NCCS(N)(=O)=O
Download

INCHI for HMDB0245014 (2-Aminoethanesulfonamide)

InChI=1S/C2H8N2O2S/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Aminoethane-1-sulphonamideGenerator
2-AminoethanesulphonamideGenerator
TaurinamideMeSH
TaurineamideMeSH
Chemical FormulaC2H8N2O2S
Average Molecular Weight124.16
Monoisotopic Molecular Weight124.03064868
IUPAC Name2-aminoethane-1-sulfonamide
Traditional Name2-aminoethanesulfonamide
CAS Registry NumberNot Available
SMILES
NCCS(N)(=O)=O
InChI Identifier
InChI=1S/C2H8N2O2S/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)
InChI KeyMVQXBXLDXSQURK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organosulfonamides. Organosulfonamides are compounds containing the sulfonamide functional group, an amide of sulfonic acid with the general structure R1S(=O)2N(R2)R3 (R1=alkyl, aryl; R2,R3=H, alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfonic acids and derivatives
Sub ClassOrganosulfonic acids and derivatives
Direct ParentOrganosulfonamides
Alternative Parents
Substituents
  • Organosulfonic acid amide
  • Organic sulfonic acid amide
  • Aminosulfonyl compound
  • Sulfonyl
  • 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 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-1.9ALOGPS
logP-2.2ChemAxon
logS-0.08ALOGPS
pKa (Strongest Acidic)11.92ChemAxon
pKa (Strongest Basic)8.45ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area86.18 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity26.14 m³·mol⁻¹ChemAxon
Polarizability11.39 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]+132.13830932474
DeepCCS[M-H]-129.33830932474
DeepCCS[M-2H]-165.60530932474
DeepCCS[M+Na]+140.26230932474
AllCCS[M+H]+129.132859911
AllCCS[M+H-H2O]+125.032859911
AllCCS[M+NH4]+133.032859911
AllCCS[M+Na]+134.132859911
AllCCS[M-H]-125.232859911
AllCCS[M+Na-2H]-129.132859911
AllCCS[M+HCOO]-133.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-AminoethanesulfonamideNCCS(N)(=O)=O1860.1Standard polar33892256
2-AminoethanesulfonamideNCCS(N)(=O)=O1242.0Standard non polar33892256
2-AminoethanesulfonamideNCCS(N)(=O)=O1399.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Aminoethanesulfonamide,1TMS,isomer #1C[Si](C)(C)NCCS(N)(=O)=O1624.1Semi standard non polar33892256
2-Aminoethanesulfonamide,1TMS,isomer #1C[Si](C)(C)NCCS(N)(=O)=O1334.2Standard non polar33892256
2-Aminoethanesulfonamide,1TMS,isomer #1C[Si](C)(C)NCCS(N)(=O)=O2835.0Standard polar33892256
2-Aminoethanesulfonamide,1TMS,isomer #2C[Si](C)(C)NS(=O)(=O)CCN1532.3Semi standard non polar33892256
2-Aminoethanesulfonamide,1TMS,isomer #2C[Si](C)(C)NS(=O)(=O)CCN1299.8Standard non polar33892256
2-Aminoethanesulfonamide,1TMS,isomer #2C[Si](C)(C)NS(=O)(=O)CCN2440.8Standard polar33892256
2-Aminoethanesulfonamide,2TMS,isomer #1C[Si](C)(C)NCCS(=O)(=O)N[Si](C)(C)C1689.3Semi standard non polar33892256
2-Aminoethanesulfonamide,2TMS,isomer #1C[Si](C)(C)NCCS(=O)(=O)N[Si](C)(C)C1520.4Standard non polar33892256
2-Aminoethanesulfonamide,2TMS,isomer #1C[Si](C)(C)NCCS(=O)(=O)N[Si](C)(C)C2122.1Standard polar33892256
2-Aminoethanesulfonamide,2TMS,isomer #2C[Si](C)(C)N(CCS(N)(=O)=O)[Si](C)(C)C1732.5Semi standard non polar33892256
2-Aminoethanesulfonamide,2TMS,isomer #2C[Si](C)(C)N(CCS(N)(=O)=O)[Si](C)(C)C1667.5Standard non polar33892256
2-Aminoethanesulfonamide,2TMS,isomer #2C[Si](C)(C)N(CCS(N)(=O)=O)[Si](C)(C)C2900.1Standard polar33892256
2-Aminoethanesulfonamide,2TMS,isomer #3C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)CCN1545.0Semi standard non polar33892256
2-Aminoethanesulfonamide,2TMS,isomer #3C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)CCN1508.4Standard non polar33892256
2-Aminoethanesulfonamide,2TMS,isomer #3C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)CCN2385.9Standard polar33892256
2-Aminoethanesulfonamide,3TMS,isomer #1C[Si](C)(C)NS(=O)(=O)CCN([Si](C)(C)C)[Si](C)(C)C1788.3Semi standard non polar33892256
2-Aminoethanesulfonamide,3TMS,isomer #1C[Si](C)(C)NS(=O)(=O)CCN([Si](C)(C)C)[Si](C)(C)C1805.7Standard non polar33892256
2-Aminoethanesulfonamide,3TMS,isomer #1C[Si](C)(C)NS(=O)(=O)CCN([Si](C)(C)C)[Si](C)(C)C2019.5Standard polar33892256
2-Aminoethanesulfonamide,3TMS,isomer #2C[Si](C)(C)NCCS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C1666.8Semi standard non polar33892256
2-Aminoethanesulfonamide,3TMS,isomer #2C[Si](C)(C)NCCS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C1725.6Standard non polar33892256
2-Aminoethanesulfonamide,3TMS,isomer #2C[Si](C)(C)NCCS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C1996.7Standard polar33892256
2-Aminoethanesulfonamide,4TMS,isomer #1C[Si](C)(C)N(CCS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1863.1Semi standard non polar33892256
2-Aminoethanesulfonamide,4TMS,isomer #1C[Si](C)(C)N(CCS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2009.4Standard non polar33892256
2-Aminoethanesulfonamide,4TMS,isomer #1C[Si](C)(C)N(CCS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1981.5Standard polar33892256
2-Aminoethanesulfonamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCS(N)(=O)=O1842.6Semi standard non polar33892256
2-Aminoethanesulfonamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCS(N)(=O)=O1674.0Standard non polar33892256
2-Aminoethanesulfonamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCS(N)(=O)=O3045.8Standard polar33892256
2-Aminoethanesulfonamide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NS(=O)(=O)CCN1743.1Semi standard non polar33892256
2-Aminoethanesulfonamide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NS(=O)(=O)CCN1615.7Standard non polar33892256
2-Aminoethanesulfonamide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NS(=O)(=O)CCN2587.8Standard polar33892256
2-Aminoethanesulfonamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCS(=O)(=O)N[Si](C)(C)C(C)(C)C2187.2Semi standard non polar33892256
2-Aminoethanesulfonamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCS(=O)(=O)N[Si](C)(C)C(C)(C)C2091.0Standard non polar33892256
2-Aminoethanesulfonamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCS(=O)(=O)N[Si](C)(C)C(C)(C)C2261.7Standard polar33892256
2-Aminoethanesulfonamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCS(N)(=O)=O)[Si](C)(C)C(C)(C)C2169.3Semi standard non polar33892256
2-Aminoethanesulfonamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCS(N)(=O)=O)[Si](C)(C)C(C)(C)C2194.7Standard non polar33892256
2-Aminoethanesulfonamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCS(N)(=O)=O)[Si](C)(C)C(C)(C)C2940.3Standard polar33892256
2-Aminoethanesulfonamide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)CCN2041.3Semi standard non polar33892256
2-Aminoethanesulfonamide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)CCN2067.6Standard non polar33892256
2-Aminoethanesulfonamide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)CCN2438.7Standard polar33892256
2-Aminoethanesulfonamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NS(=O)(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2472.7Semi standard non polar33892256
2-Aminoethanesulfonamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NS(=O)(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2597.7Standard non polar33892256
2-Aminoethanesulfonamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NS(=O)(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2260.0Standard polar33892256
2-Aminoethanesulfonamide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2391.8Semi standard non polar33892256
2-Aminoethanesulfonamide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2531.3Standard non polar33892256
2-Aminoethanesulfonamide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2259.7Standard polar33892256
2-Aminoethanesulfonamide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2733.6Semi standard non polar33892256
2-Aminoethanesulfonamide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3030.0Standard non polar33892256
2-Aminoethanesulfonamide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2320.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Aminoethanesulfonamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-9000000000-4ad17d62631a33c590332021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Aminoethanesulfonamide 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-Aminoethanesulfonamide 10V, Positive-QTOFsplash10-004i-0900000000-92df36b6016ea6aa33e02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoethanesulfonamide 20V, Positive-QTOFsplash10-06tb-9400000000-6bed8331074cac9a2aec2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoethanesulfonamide 40V, Positive-QTOFsplash10-03di-9000000000-1b617262102d8cf8ac382021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoethanesulfonamide 10V, Negative-QTOFsplash10-00di-0900000000-b91e948e006885e1bfcd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoethanesulfonamide 20V, Negative-QTOFsplash10-004i-9000000000-cd580f9cf7b8f66750562021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoethanesulfonamide 40V, Negative-QTOFsplash10-004i-9000000000-bc7bd53c4330546ff36d2021-10-12Wishart 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 ID91498
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101263
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 ]