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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-04-04 16:09:12 UTC

Update Date

2022-09-22 18:34:32 UTC

HMDB ID

HMDB0240343

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Acetylmethionine sulfoxide

Description

N-Acetylmethionine sulfoxide (CAS: 3054-51-1), also known as N-ACMSO or 2-(acetylamino)-4-(methylsulfinyl)butanoic acid, belongs to the class of organic compounds known as N-acyl-L-alpha-amino acids. These are N-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom. N-Acetylmethionine sulfoxide has been identified in the human placenta (PMID: 32033212 ).

Structure

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


  Mrv1652311141922232D          

 13 12  0  0  0  0            999 V2000
 9992.2282 9991.9348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9991.5146 9992.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.8001 9991.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.0857 9992.3473    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9989.3670 9991.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.0857 9993.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2282 9991.1108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9439 9990.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6576 9991.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9439 9989.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9439 9992.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6576 9991.9348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9439 9993.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  1  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240343

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)N[C@@H](CCS(C)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO4S/c1-5(9)8-6(7(10)11)3-4-13(2)12/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-,13?/m0/s1

> <INCHI_KEY>
NPIMMZJBURSMON-YLTHGKPTSA-N

> <FORMULA>
C7H13NO4S

> <MOLECULAR_WEIGHT>
207.24

> <EXACT_MASS>
207.056529077

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.13034442603751

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-acetamido-4-methanesulfinylbutanoic acid

> <ALOGPS_LOGP>
-0.96

> <JCHEM_LOGP>
-2.4839143003333333

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.169773016336855

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4502696397505304

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8007818606917136

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
48.78650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-acetamido-4-methanesulfinylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-NOV-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-NOV-19         0                                  
HETATM    1  C   UNK     0    8652.1598651.612   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8650.8278652.382   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8649.4938651.612   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0    8648.1608652.382   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0    8646.8188651.612   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    8648.1608653.922   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0    8652.1598650.073   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0    8653.4958649.302   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8654.8288650.073   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8653.4958647.762   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0    8653.4958652.382   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0    8654.8288651.612   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8653.4958653.922   0.000  0.00  0.00           O+0
CONECT    1    2    7   11                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    1    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    1   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-Acetylmethionine sulphoxide	Generator
(2S)-2-[(1-Hydroxyethylidene)amino]-4-methanesulfinylbutanoate	HMDB
(2S)-2-[(1-Hydroxyethylidene)amino]-4-methanesulphinylbutanoate	HMDB
(2S)-2-[(1-Hydroxyethylidene)amino]-4-methanesulphinylbutanoic acid	HMDB
N-ACMSO	HMDB
(2S)-2-(Acetylamino)-4-(methylsulfinyl)butanoic acid	HMDB
(2S)-2-Acetamido-4-(methylsulfinyl)butanoic acid	HMDB
(2S)-2-Acetamido-4-methanesulfinylbutanoic acid	HMDB
(2S)-2-Acetamido-4-methylsulfinylbutanoic acid	HMDB
2-(Acetylamino)-4-(methylsulfinyl)butanoic acid	HMDB
N-Acetyl-L-methionine sulfoxide	HMDB
N-Acetylmethionine sulfoxide	MeSH

Chemical Formula

C₇H₁₃NO₄S

Average Molecular Weight

207.24

Monoisotopic Molecular Weight

207.056529077

IUPAC Name

(2S)-2-acetamido-4-methanesulfinylbutanoic acid

Traditional Name

(2S)-2-acetamido-4-methanesulfinylbutanoic acid

CAS Registry Number

108646-71-5

SMILES

CC(=O)N[C@@H](CCS(C)=O)C(O)=O

InChI Identifier

InChI=1S/C7H13NO4S/c1-5(9)8-6(7(10)11)3-4-13(2)12/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-,13?/m0/s1

InChI Key

NPIMMZJBURSMON-YLTHGKPTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-L-alpha-amino acids

Alternative Parents

Substituents

N-acyl-l-alpha-amino acid
Thia fatty acid
Fatty acid
Fatty acyl
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Sulfoxide
Sulfinyl compound
Monocarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Carbonyl group
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Placenta (HMDB: HMDB0240343)

Excreta

Biofluid or Excreta

Feces (PMID: 29808030)

Source

Exogenous

Exogenous (HMDB: HMDB0240343)

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	-0.96	ALOGPS
logP	-2.5	ChemAxon
logS	-0.98	ALOGPS
pKa (Strongest Acidic)	3.45	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.47 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	48.79 m³·mol⁻¹	ChemAxon
Polarizability	20.13 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]+	138.607	30932474
DeepCCS	[M-H]-	135.729	30932474
DeepCCS	[M-2H]-	172.182	30932474
DeepCCS	[M+Na]+	147.72	30932474

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.	3.06 minutes	32390414
Predicted by Siyang on May 30, 2022	8.983 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.69 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	786.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	259.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	66.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	44.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	247.9 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	244.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	681.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	590.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	65.7 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	831.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	183.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	180.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	604.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	348.1 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	270.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Acetylmethionine sulfoxide	CC(=O)N[C@@H](CCS(C)=O)C(O)=O	2940.3	Standard polar	33892256
N-Acetylmethionine sulfoxide	CC(=O)N[C@@H](CCS(C)=O)C(O)=O	1771.6	Standard non polar	33892256
N-Acetylmethionine sulfoxide	CC(=O)N[C@@H](CCS(C)=O)C(O)=O	1835.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Acetylmethionine sulfoxide,1TMS,isomer #1	CC(=O)N[C@@H](CCS(C)=O)C(=O)O[Si](C)(C)C	1734.6	Semi standard non polar	33892256
N-Acetylmethionine sulfoxide,1TMS,isomer #2	CC(=O)N([C@@H](CCS(C)=O)C(=O)O)[Si](C)(C)C	1736.6	Semi standard non polar	33892256
N-Acetylmethionine sulfoxide,2TMS,isomer #1	CC(=O)N([C@@H](CCS(C)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1754.9	Semi standard non polar	33892256
N-Acetylmethionine sulfoxide,2TMS,isomer #1	CC(=O)N([C@@H](CCS(C)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2073.8	Standard non polar	33892256
N-Acetylmethionine sulfoxide,2TMS,isomer #1	CC(=O)N([C@@H](CCS(C)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2133.5	Standard polar	33892256
N-Acetylmethionine sulfoxide,1TBDMS,isomer #1	CC(=O)N[C@@H](CCS(C)=O)C(=O)O[Si](C)(C)C(C)(C)C	1963.9	Semi standard non polar	33892256
N-Acetylmethionine sulfoxide,1TBDMS,isomer #2	CC(=O)N([C@@H](CCS(C)=O)C(=O)O)[Si](C)(C)C(C)(C)C	1967.9	Semi standard non polar	33892256
N-Acetylmethionine sulfoxide,2TBDMS,isomer #1	CC(=O)N([C@@H](CCS(C)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2240.7	Semi standard non polar	33892256
N-Acetylmethionine sulfoxide,2TBDMS,isomer #1	CC(=O)N([C@@H](CCS(C)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2615.3	Standard non polar	33892256
N-Acetylmethionine sulfoxide,2TBDMS,isomer #1	CC(=O)N([C@@H](CCS(C)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2347.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylmethionine sulfoxide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylmethionine sulfoxide 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 - N-Acetylmethionine sulfoxide 10V, Positive-QTOF	splash10-014i-0910000000-93ffaabee484f7cd67a4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylmethionine sulfoxide 20V, Positive-QTOF	splash10-0f6t-7900000000-0ea877575dff1139e961	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylmethionine sulfoxide 40V, Positive-QTOF	splash10-03di-9100000000-7b0e97a852e51236a59b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylmethionine sulfoxide 10V, Negative-QTOF	splash10-03di-7950000000-3b5c400fe303c2551109	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylmethionine sulfoxide 20V, Negative-QTOF	splash10-03di-9400000000-3b4399cf013a7bb28812	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylmethionine sulfoxide 40V, Negative-QTOF	splash10-01ox-9000000000-87fb4d29772a0579d39c	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Placenta

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

19354090

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7408371

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

Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Showing metabocard for N-Acetylmethionine sulfoxide (HMDB0240343)

MOL for HMDB0240343 (N-Acetylmethionine sulfoxide)

3D MOL for HMDB0240343 (N-Acetylmethionine sulfoxide)

3D SDF for HMDB0240343 (N-Acetylmethionine sulfoxide)

3D-SDF for HMDB0240343 (N-Acetylmethionine sulfoxide)

PDB for HMDB0240343 (N-Acetylmethionine sulfoxide)

3D PDB for HMDB0240343 (N-Acetylmethionine sulfoxide)

SMILES for HMDB0240343 (N-Acetylmethionine sulfoxide)

INCHI for HMDB0240343 (N-Acetylmethionine sulfoxide)

Structure for HMDB0240343 (N-Acetylmethionine sulfoxide)

3D Structure for HMDB0240343 (N-Acetylmethionine sulfoxide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra