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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-09 21:13:54 UTC

Update Date

2022-03-07 03:17:42 UTC

HMDB ID

HMDB0060257

Secondary Accession Numbers

HMDB60257

Metabolite Identification

Common Name

Selenomethionine se-oxide

Description

Selenomethionine se-oxide belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Selenomethionine se-oxide is a very strong basic compound (based on its pKa).

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₅H₁₁NO₃Se

Average Molecular Weight

212.11

Monoisotopic Molecular Weight

212.990415051

IUPAC Name

2-amino-4-methaneseleninylbutanoic acid

Traditional Name

selenomethionine se-oxide

CAS Registry Number

Not Available

SMILES

C[Se](=O)CCC(N)C(O)=O

InChI Identifier

InChI=1S/C5H11NO3Se/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)

InChI Key

KGXZPWNBFWCDRF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Fatty acid
Amino acid
Selenoxide group
Carboxylic acid
Monocarboxylic acid or derivatives
Selenoether
Seleninyl compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Primary amine
Organoselenium compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

selenomethionines (CHEBI:28434 )
Se-oxide (CHEBI:28434 )

Ontology

Not Available

Exogenous (HMDB: HMDB0060257)

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
Water Solubility	105 g/L	ALOGPS
logP	-2.9	ALOGPS
logP	-4	ChemAxon
logS	-0.31	ALOGPS
pKa (Strongest Acidic)	1.6	ChemAxon
pKa (Strongest Basic)	9.11	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	80.39 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	44.74 m³·mol⁻¹	ChemAxon
Polarizability	16.2 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]+	134.374	30932474
DeepCCS	[M-H]-	130.546	30932474
DeepCCS	[M-2H]-	167.739	30932474
DeepCCS	[M+Na]+	143.149	30932474
AllCCS	[M+H]+	140.2	32859911
AllCCS	[M+H-H2O]+	136.8	32859911
AllCCS	[M+NH4]+	143.4	32859911
AllCCS	[M+Na]+	144.4	32859911
AllCCS	[M-H]-	145.1	32859911
AllCCS	[M+Na-2H]-	147.4	32859911
AllCCS	[M+HCOO]-	149.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Selenomethionine se-oxide	C[Se](=O)CCC(N)C(O)=O	2425.7	Standard polar	33892256
Selenomethionine se-oxide	C[Se](=O)CCC(N)C(O)=O	1491.5	Standard non polar	33892256
Selenomethionine se-oxide	C[Se](=O)CCC(N)C(O)=O	1806.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Selenomethionine se-oxide,1TMS,isomer #1	C[Se](=O)CCC(N)C(=O)O[Si](C)(C)C	1604.5	Semi standard non polar	33892256
Selenomethionine se-oxide,1TMS,isomer #2	C[Se](=O)CCC(N[Si](C)(C)C)C(=O)O	1643.0	Semi standard non polar	33892256
Selenomethionine se-oxide,2TMS,isomer #1	C[Se](=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1691.3	Semi standard non polar	33892256
Selenomethionine se-oxide,2TMS,isomer #1	C[Se](=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1566.3	Standard non polar	33892256
Selenomethionine se-oxide,2TMS,isomer #1	C[Se](=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1747.7	Standard polar	33892256
Selenomethionine se-oxide,2TMS,isomer #2	C[Se](=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1795.6	Semi standard non polar	33892256
Selenomethionine se-oxide,2TMS,isomer #2	C[Se](=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1631.2	Standard non polar	33892256
Selenomethionine se-oxide,2TMS,isomer #2	C[Se](=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1943.6	Standard polar	33892256
Selenomethionine se-oxide,3TMS,isomer #1	C[Se](=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1846.5	Semi standard non polar	33892256
Selenomethionine se-oxide,3TMS,isomer #1	C[Se](=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1678.0	Standard non polar	33892256
Selenomethionine se-oxide,3TMS,isomer #1	C[Se](=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1703.3	Standard polar	33892256
Selenomethionine se-oxide,1TBDMS,isomer #1	C[Se](=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C	1850.5	Semi standard non polar	33892256
Selenomethionine se-oxide,1TBDMS,isomer #2	C[Se](=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O	1890.2	Semi standard non polar	33892256
Selenomethionine se-oxide,2TBDMS,isomer #1	C[Se](=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2138.4	Semi standard non polar	33892256
Selenomethionine se-oxide,2TBDMS,isomer #1	C[Se](=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2011.6	Standard non polar	33892256
Selenomethionine se-oxide,2TBDMS,isomer #1	C[Se](=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	1989.2	Standard polar	33892256
Selenomethionine se-oxide,2TBDMS,isomer #2	C[Se](=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2235.7	Semi standard non polar	33892256
Selenomethionine se-oxide,2TBDMS,isomer #2	C[Se](=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2054.1	Standard non polar	33892256
Selenomethionine se-oxide,2TBDMS,isomer #2	C[Se](=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2091.6	Standard polar	33892256
Selenomethionine se-oxide,3TBDMS,isomer #1	C[Se](=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2501.5	Semi standard non polar	33892256
Selenomethionine se-oxide,3TBDMS,isomer #1	C[Se](=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2314.6	Standard non polar	33892256
Selenomethionine se-oxide,3TBDMS,isomer #1	C[Se](=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2069.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Selenomethionine se-oxide GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fr-3900000000-b1082eb031a01348d57c	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Selenomethionine se-oxide GC-MS (1 TMS) - 70eV, Positive	splash10-0301-6900000000-81828566f981623d6b2d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Selenomethionine se-oxide 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 - Selenomethionine se-oxide 10V, Positive-QTOF	splash10-03xr-2690000000-87ddddb9b482e0663a98	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selenomethionine se-oxide 20V, Positive-QTOF	splash10-02ta-0920000000-7a29e970210f761a7ee2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selenomethionine se-oxide 40V, Positive-QTOF	splash10-000i-4900000000-6d7db3ed47ddd918e8a7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selenomethionine se-oxide 10V, Negative-QTOF	splash10-03dj-0910000000-d2885e2f35e98ec34305	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selenomethionine se-oxide 20V, Negative-QTOF	splash10-0jbl-9610000000-62d2d7c526190640492f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selenomethionine se-oxide 40V, Negative-QTOF	splash10-0ab9-8900000000-3654ec8219bae8e01117	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selenomethionine se-oxide 10V, Positive-QTOF	splash10-03dj-2790000000-ba76fb9f942bc604a37f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selenomethionine se-oxide 20V, Positive-QTOF	splash10-0ab9-9400000000-dc870b5e2241035e938a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selenomethionine se-oxide 40V, Positive-QTOF	splash10-0a4i-9400000000-ea347dab8d73ea889e68	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selenomethionine se-oxide 10V, Negative-QTOF	splash10-03di-0900000000-0260e414a07904fb2841	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selenomethionine se-oxide 20V, Negative-QTOF	splash10-03di-0900000000-0260e414a07904fb2841	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selenomethionine se-oxide 40V, Negative-QTOF	splash10-0a4i-0900000000-b72ba70a90a0c6a17057	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440767

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

Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]

Showing metabocard for Selenomethionine se-oxide (HMDB0060257)

MOL for HMDB0060257 (Selenomethionine se-oxide)

3D MOL for HMDB0060257 (Selenomethionine se-oxide)

3D SDF for HMDB0060257 (Selenomethionine se-oxide)

3D-SDF for HMDB0060257 (Selenomethionine se-oxide)

PDB for HMDB0060257 (Selenomethionine se-oxide)

3D PDB for HMDB0060257 (Selenomethionine se-oxide)

SMILES for HMDB0060257 (Selenomethionine se-oxide)

INCHI for HMDB0060257 (Selenomethionine se-oxide)

Structure for HMDB0060257 (Selenomethionine se-oxide)

3D Structure for HMDB0060257 (Selenomethionine se-oxide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra