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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:41:57 UTC

Update Date

2021-09-26 22:55:54 UTC

HMDB ID

HMDB0246681

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,2'-Dithiodiethanesulfonic acid

Description

2,2'-Dithiodiethanesulfonic acid, also known as (S-com)2 or coenzyme m, belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom). Based on a literature review very few articles have been published on 2,2'-Dithiodiethanesulfonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,2'-dithiodiethanesulfonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,2'-Dithiodiethanesulfonic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1533004261504472D          

 14 13  0  0  0  0            999 V2000
   -1.3184   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246681

> <DATABASE_NAME>
hmdb

> <SMILES>
OS(=O)(=O)CCSSCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O6S4/c5-13(6,7)3-1-11-12-2-4-14(8,9)10/h1-4H2,(H,5,6,7)(H,8,9,10)

> <INCHI_KEY>
BYUKOOOZTSTOOH-UHFFFAOYSA-N

> <FORMULA>
C4H10O6S4

> <MOLECULAR_WEIGHT>
282.36

> <EXACT_MASS>
281.936022738

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
24.49043110378029

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-sulfoethyl)disulfanyl]ethane-1-sulfonic acid

> <ALOGPS_LOGP>
-2.34

> <JCHEM_LOGP>
-1.1182143246666665

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.0861407727969317

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7589202690274872

> <JCHEM_POLAR_SURFACE_AREA>
108.74

> <JCHEM_REFRACTIVITY>
56.685

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-sulfoethyl)disulfanyl]ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  O   UNK     0      -2.461 -10.010   0.000  0.00  0.00           O+0
HETATM    2  S   UNK     0      -2.461  -8.470   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      -0.921  -8.470   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -4.001  -8.470   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.461  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.127  -6.160   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0      -1.127  -4.620   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0       0.206  -3.850   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0       1.540   0.000   0.000  0.00  0.00           S+0
HETATM   12  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.080  -0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(S-CoM)2	Kegg
Coenzyme m	Kegg
2,2'-Dithiodiethanesulfonate	Generator
2,2'-Dithiodiethanesulphonate	Generator
2,2'-Dithiodiethanesulphonic acid	Generator
2-[(2-Sulfoethyl)disulfanyl]ethane-1-sulfonate	HMDB
2-[(2-Sulphoethyl)disulphanyl]ethane-1-sulphonate	HMDB
2-[(2-Sulphoethyl)disulphanyl]ethane-1-sulphonic acid	HMDB
Dimesna	HMDB
2,2'-Dithiodiethanesulfonic acid, ammonium salt	HMDB
2,2'-Dithiodiethanesulfonic acid, disodium salt	HMDB
Tavocept	HMDB
Disodium 2,2'-dithio-bis-ethane sulfonate	HMDB
2,2'-Dithiodiethanesulfonic acid	KEGG

Chemical Formula

C₄H₁₀O₆S₄

Average Molecular Weight

282.36

Monoisotopic Molecular Weight

281.936022738

IUPAC Name

2-[(2-sulfoethyl)disulfanyl]ethane-1-sulfonic acid

Traditional Name

2-[(2-sulfoethyl)disulfanyl]ethanesulfonic acid

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)CCSSCCS(O)(=O)=O

InChI Identifier

InChI=1S/C4H10O6S4/c5-13(6,7)3-1-11-12-2-4-14(8,9)10/h1-4H2,(H,5,6,7)(H,8,9,10)

InChI Key

BYUKOOOZTSTOOH-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).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfonic acids and derivatives

Sub Class

Organosulfonic acids and derivatives

Direct Parent

Organosulfonic acids

Alternative Parents

Substituents

Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Dialkyldisulfide
Organic disulfide
Sulfenyl compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.3	ALOGPS
logP	-1.1	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	108.74 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	56.68 m³·mol⁻¹	ChemAxon
Polarizability	24.49 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	146.012	30932474
DeepCCS	[M-H]-	142.185	30932474
DeepCCS	[M-2H]-	179.692	30932474
DeepCCS	[M+Na]+	155.231	30932474
AllCCS	[M+H]+	153.1	32859911
AllCCS	[M+H-H2O]+	150.2	32859911
AllCCS	[M+NH4]+	155.8	32859911
AllCCS	[M+Na]+	156.6	32859911
AllCCS	[M-H]-	148.3	32859911
AllCCS	[M+Na-2H]-	149.6	32859911
AllCCS	[M+HCOO]-	151.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.5827 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.15 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1501.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	293.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	59.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	176.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	65.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	271.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	291.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	777.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	664.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	164.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	754.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	177.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	178.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	587.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	322.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	237.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,2'-Dithiodiethanesulfonic acid	OS(=O)(=O)CCSSCCS(O)(=O)=O	4576.6	Standard polar	33892256
2,2'-Dithiodiethanesulfonic acid	OS(=O)(=O)CCSSCCS(O)(=O)=O	1653.6	Standard non polar	33892256
2,2'-Dithiodiethanesulfonic acid	OS(=O)(=O)CCSSCCS(O)(=O)=O	2553.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,2'-Dithiodiethanesulfonic acid,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CCSSCCS(=O)(=O)O	2368.6	Semi standard non polar	33892256
2,2'-Dithiodiethanesulfonic acid,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CCSSCCS(=O)(=O)O	2373.0	Standard non polar	33892256
2,2'-Dithiodiethanesulfonic acid,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CCSSCCS(=O)(=O)O	4042.4	Standard polar	33892256
2,2'-Dithiodiethanesulfonic acid,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CCSSCCS(=O)(=O)O[Si](C)(C)C	2458.8	Semi standard non polar	33892256
2,2'-Dithiodiethanesulfonic acid,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CCSSCCS(=O)(=O)O[Si](C)(C)C	2534.2	Standard non polar	33892256
2,2'-Dithiodiethanesulfonic acid,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CCSSCCS(=O)(=O)O[Si](C)(C)C	3469.7	Standard polar	33892256
2,2'-Dithiodiethanesulfonic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCSSCCS(=O)(=O)O	2634.2	Semi standard non polar	33892256
2,2'-Dithiodiethanesulfonic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCSSCCS(=O)(=O)O	2674.5	Standard non polar	33892256
2,2'-Dithiodiethanesulfonic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCSSCCS(=O)(=O)O	4023.7	Standard polar	33892256
2,2'-Dithiodiethanesulfonic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCSSCCS(=O)(=O)O[Si](C)(C)C(C)(C)C	2980.9	Semi standard non polar	33892256
2,2'-Dithiodiethanesulfonic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCSSCCS(=O)(=O)O[Si](C)(C)C(C)(C)C	3145.1	Standard non polar	33892256
2,2'-Dithiodiethanesulfonic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCSSCCS(=O)(=O)O[Si](C)(C)C(C)(C)C	3482.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2'-Dithiodiethanesulfonic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a5c-5910000000-2a24fd3250ca70e0edc8	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2'-Dithiodiethanesulfonic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2'-Dithiodiethanesulfonic acid 10V, Positive-QTOF	splash10-008a-0940000000-3b9c68b963e63468b6b6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2'-Dithiodiethanesulfonic acid 20V, Positive-QTOF	splash10-000x-5900000000-10153d2f3c3cd76cde81	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2'-Dithiodiethanesulfonic acid 40V, Positive-QTOF	splash10-001i-9100000000-113592dd18ff8a13b69a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2'-Dithiodiethanesulfonic acid 10V, Negative-QTOF	splash10-001i-0090000000-b7bb5a6723cb30bb63f5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2'-Dithiodiethanesulfonic acid 20V, Negative-QTOF	splash10-001r-9600000000-ce7dfe8f00021a24de5d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2'-Dithiodiethanesulfonic acid 40V, Negative-QTOF	splash10-01q9-9000000000-183a08ecfe5ae4e0cda3	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

59067

KEGG Compound ID

C19637

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

65626

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1494821

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for 2,2'-Dithiodiethanesulfonic acid (HMDB0246681)

MOL for HMDB0246681 (2,2'-Dithiodiethanesulfonic acid)

3D MOL for HMDB0246681 (2,2'-Dithiodiethanesulfonic acid)

3D SDF for HMDB0246681 (2,2'-Dithiodiethanesulfonic acid)

3D-SDF for HMDB0246681 (2,2'-Dithiodiethanesulfonic acid)

PDB for HMDB0246681 (2,2'-Dithiodiethanesulfonic acid)

3D PDB for HMDB0246681 (2,2'-Dithiodiethanesulfonic acid)

SMILES for HMDB0246681 (2,2'-Dithiodiethanesulfonic acid)

INCHI for HMDB0246681 (2,2'-Dithiodiethanesulfonic acid)

Structure for HMDB0246681 (2,2'-Dithiodiethanesulfonic acid)

3D Structure for HMDB0246681 (2,2'-Dithiodiethanesulfonic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra