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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:08:46 UTC

Update Date

2023-02-21 17:28:22 UTC

HMDB ID

HMDB0040585

Secondary Accession Numbers

HMDB40585

Metabolite Identification

Common Name

(±)-Sulfobutanedioic acid

Description

(±)-Sulfobutanedioic acid, also known as (±)-sulphobutanedioate or sodium thiosuccinate, belongs to the class of organic compounds known as thia fatty acids. These are fatty acid derivatives obtained by insertion of a sulfur atom at specific positions in the chain. Based on a literature review a small amount of articles have been published on (±)-Sulfobutanedioic acid.

Structure

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

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.541   0.770   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       4.207  -1.540   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.127   0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.206   2.310   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       3.080  -1.540   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.540  -3.080   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0       1.540  -1.540   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4   12                                                  
CONECT    3    1    5    6                                                  
CONECT    4    2    7    8                                                  
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7    4                                                            
CONECT    8    4                                                            
CONECT    9   12                                                            
CONECT   10   12                                                            
CONECT   11   12                                                            
CONECT   12    2    9   10   11                                             
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(±)-sulfobutanedioate	Generator
(±)-sulphobutanedioate	Generator
(±)-sulphobutanedioic acid	Generator
Thiosuccinic acid, monoammonium salt	HMDB
Thiosuccinic acid, sodium salt	HMDB
Thiosuccinic acid, trilithium salt	HMDB
Sodium thiosuccinate	HMDB
Sulfosuccinate	HMDB
Thiosuccinic acid, disodium salt	HMDB
Thiosuccinic acid, trisodium salt	HMDB
Thiosuccinic acid, diammonium salt	HMDB
Thiosuccinic acid	HMDB
Thiosuccinic acid, ammonium salt	HMDB
Thiosuccinic acid, magnesium salt	HMDB
Thiosuccinic acid, monosodium salt	HMDB
2-Sulfobutanedioate	HMDB
2-Sulphobutanedioate	HMDB
2-Sulphobutanedioic acid	HMDB
Sulfosuccinic acid	HMDB

Chemical Formula

C₄H₆O₇S

Average Molecular Weight

198.151

Monoisotopic Molecular Weight

197.983423236

IUPAC Name

2-sulfobutanedioic acid

Traditional Name

2-sulfobutanedioic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CC(C(O)=O)S(O)(=O)=O

InChI Identifier

InChI=1S/C4H6O7S/c5-3(6)1-2(4(7)8)12(9,10)11/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11)

InChI Key

ULUAUXLGCMPNKK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thia fatty acids. These are fatty acid derivatives obtained by insertion of a sulfur atom at specific positions in the chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Thia fatty acids

Alternative Parents

Substituents

Thia fatty acid
Dicarboxylic acid or derivatives
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
Carboxylic acid derivative
Carboxylic acid
Carbonyl group
Organosulfur compound
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0040585)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0040585)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040585)

Source

Endogenous

Endogenous (HMDB: HMDB0040585)

Animal

Animal (HMDB: HMDB0040585)

Exogenous

Food

Food (HMDB: HMDB0040585)

Exogenous (HMDB: HMDB0040585)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040585)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040585)

Lipid metabolism pathway (HMDB: HMDB0040585)

Biochemical process

Lipid transport (HMDB: HMDB0040585)

Role

Biological role

Energy source (HMDB: HMDB0040585)

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
Water Solubility	27.3 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-1.1	ChemAxon
logS	-0.86	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	128.97 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	33.52 m³·mol⁻¹	ChemAxon
Polarizability	15.06 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
DarkChem	[M+H]+	142.837	31661259
DarkChem	[M-H]-	135.333	31661259
DeepCCS	[M+H]+	132.115	30932474
DeepCCS	[M-H]-	128.315	30932474
DeepCCS	[M-2H]-	166.006	30932474
DeepCCS	[M+Na]+	141.545	30932474
AllCCS	[M+H]+	142.6	32859911
AllCCS	[M+H-H2O]+	138.9	32859911
AllCCS	[M+NH4]+	146.0	32859911
AllCCS	[M+Na]+	147.0	32859911
AllCCS	[M-H]-	130.0	32859911
AllCCS	[M+Na-2H]-	131.5	32859911
AllCCS	[M+HCOO]-	133.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	2.23 minutes	32390414
Predicted by Siyang on May 30, 2022	10.2593 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.21 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	273.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	907.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	358.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	48.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	207.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	81.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	280.7 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	278.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	779.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	642.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	53.2 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	856.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	223.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	297.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	844.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	254.6 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	568.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(??)-Sulfobutanedioic acid	OC(=O)CC(C(O)=O)S(O)(=O)=O	2954.7	Standard polar	33892256
(??)-Sulfobutanedioic acid	OC(=O)CC(C(O)=O)S(O)(=O)=O	1064.7	Standard non polar	33892256
(??)-Sulfobutanedioic acid	OC(=O)CC(C(O)=O)S(O)(=O)=O	1789.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(??)-Sulfobutanedioic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)O)S(=O)(=O)O	1713.9	Semi standard non polar	33892256
(??)-Sulfobutanedioic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC(=O)O)S(=O)(=O)O	1681.4	Semi standard non polar	33892256
(??)-Sulfobutanedioic acid,1TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)C(CC(=O)O)C(=O)O	1695.4	Semi standard non polar	33892256
(??)-Sulfobutanedioic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)S(=O)(=O)O	1778.1	Semi standard non polar	33892256
(??)-Sulfobutanedioic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CC(C(=O)O)S(=O)(=O)O[Si](C)(C)C	1805.9	Semi standard non polar	33892256
(??)-Sulfobutanedioic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC(=O)O)S(=O)(=O)O[Si](C)(C)C	1795.1	Semi standard non polar	33892256
(±)-Sulfobutanedioic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C	1875.4	Semi standard non polar	33892256
(±)-Sulfobutanedioic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C	2000.0	Standard non polar	33892256
(??)-Sulfobutanedioic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)S(=O)(=O)O	1959.6	Semi standard non polar	33892256
(??)-Sulfobutanedioic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)S(=O)(=O)O	1933.6	Semi standard non polar	33892256
(??)-Sulfobutanedioic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)C(CC(=O)O)C(=O)O	1952.0	Semi standard non polar	33892256
(??)-Sulfobutanedioic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)S(=O)(=O)O	2208.6	Semi standard non polar	33892256
(??)-Sulfobutanedioic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)S(=O)(=O)O[Si](C)(C)C(C)(C)C	2220.7	Semi standard non polar	33892256
(??)-Sulfobutanedioic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)S(=O)(=O)O[Si](C)(C)C(C)(C)C	2211.1	Semi standard non polar	33892256
(±)-Sulfobutanedioic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C	2474.1	Semi standard non polar	33892256
(±)-Sulfobutanedioic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C	2793.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-Sulfobutanedioic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00yl-9600000000-6a86c56416541e28af87	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-Sulfobutanedioic acid GC-MS (2 TMS) - 70eV, Positive	splash10-00g3-9270000000-84f7409ce0f14549de1b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-Sulfobutanedioic 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 - (±)-Sulfobutanedioic acid 10V, Positive-QTOF	splash10-001j-0900000000-f89157f1993f0be1073e	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Sulfobutanedioic acid 20V, Positive-QTOF	splash10-0fl0-3900000000-ee11faedb307e623489c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Sulfobutanedioic acid 40V, Positive-QTOF	splash10-00di-8900000000-45a93c29b29916d3980c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Sulfobutanedioic acid 10V, Negative-QTOF	splash10-0f7k-2900000000-18621670190da2ff691d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Sulfobutanedioic acid 20V, Negative-QTOF	splash10-0f89-6900000000-e0fc9f8b7ada91af3106	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Sulfobutanedioic acid 40V, Negative-QTOF	splash10-001i-9000000000-51c584728ed9cd197bc7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Sulfobutanedioic acid 10V, Positive-QTOF	splash10-001i-0900000000-dc8ad3764004c01ad772	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Sulfobutanedioic acid 20V, Positive-QTOF	splash10-006w-9600000000-aa15e23b56eee440f887	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Sulfobutanedioic acid 40V, Positive-QTOF	splash10-00di-9000000000-19ffa06af3eb0ee19a5c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Sulfobutanedioic acid 10V, Negative-QTOF	splash10-0f89-9400000000-feda32d2453d5030399d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Sulfobutanedioic acid 20V, Negative-QTOF	splash10-001i-9000000000-a311569af574d48e17ca	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Sulfobutanedioic acid 40V, Negative-QTOF	splash10-0089-9000000000-3f16857e5511f92700a4	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB020367

KNApSAcK ID

Not Available

Chemspider ID

19950

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21220

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (±)-Sulfobutanedioic acid (HMDB0040585)

MOL for HMDB0040585 ((±)-Sulfobutanedioic acid)

3D MOL for HMDB0040585 ((±)-Sulfobutanedioic acid)

3D SDF for HMDB0040585 ((±)-Sulfobutanedioic acid)

3D-SDF for HMDB0040585 ((±)-Sulfobutanedioic acid)

PDB for HMDB0040585 ((±)-Sulfobutanedioic acid)

3D PDB for HMDB0040585 ((±)-Sulfobutanedioic acid)

SMILES for HMDB0040585 ((±)-Sulfobutanedioic acid)

INCHI for HMDB0040585 ((±)-Sulfobutanedioic acid)

Structure for HMDB0040585 ((±)-Sulfobutanedioic acid)

3D Structure for HMDB0040585 ((±)-Sulfobutanedioic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra