MiMeDB: Showing metabocard for Homocysteine (MMDBc0031988)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:57:40 UTC

Update Date

2022-12-15 22:51:50 UTC

Metabolite ID

MMDBc0031988

Metabolite Identification

Common Name

Homocysteine

Description

NULL

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-4-mercaptobutyric acid	ChEBI
Hcy	ChEBI
2-Amino-4-mercaptobutyrate	Generator
(+-)-Homocysteine	HMDB
(S)-2-amino-4-mercapto-Butanoate	HMDB
(S)-2-amino-4-mercapto-Butanoic acid	HMDB
2-amino-4-mercapto-Butanoate	HMDB
2-amino-4-mercapto-Butanoic acid	HMDB
2-amino-4-mercapto-Butyric acid	HMDB
2-amino-4-mercapto-DL-Butyrate	HMDB
2-amino-4-mercapto-DL-Butyric acid	HMDB
2-amino-4-Sulfanylbutanoate	HMDB
2-amino-4-Sulfanylbutanoic acid	HMDB
D,L-Homocysteine	HMDB
DL-2-amino-4-mercapto-Butyric acid	HMDB
DL-2-amino-4-Mercaptobutyric acid	HMDB
DL-Homocysteine	HMDB
DL-Homocysteine (free base)	HMDB
homo-CYS	HMDB
L-2-amino-4-mercapto-Butyric acid	HMDB
L-Homocysteine	HMDB
Usaf b-12	HMDB
Homocysteine, L isomer	MeSH, HMDB
Homocysteine, L-isomer	MeSH, HMDB
2 amino 4 Mercaptobutyric acid	MeSH, HMDB
L-Isomer homocysteine	MeSH, HMDB

Molecular Formula

C₄H₉NO₂S

Average Mass

135.185

Monoisotopic Mass

135.035399227

IUPAC Name

2-amino-4-sulfanylbutanoic acid

Traditional Name

homocysteine

CAS Registry Number

Not Available

SMILES

NC(CCS)C(O)=O

InChI Identifier

InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)

InChI Key

FFFHZYDWPBMWHY-UHFFFAOYSA-N

Chemical Taxonomy

Functional Ontology

Physical Properties

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-0059-0930000000-b4e6d47b81f1810f1f31	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-004i-0910000000-7b3c5664e3b6b1930674	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-004i-0910000000-0dbe4ce28b468fb874f0	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)	splash10-00di-9730000000-952f5d413ee77e474820	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (2 TMS)	splash10-03yi-3900000000-b5bcb65d1cfa2f5b4a83	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (3 TMS)	splash10-0059-1950000000-09d1f6d02198624082ea	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0059-0981000000-c6d399e1bddf1f7bc057	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0059-0930000000-b4e6d47b81f1810f1f31	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00di-9730000000-952f5d413ee77e474820	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-03yi-3900000000-b5bcb65d1cfa2f5b4a83	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0059-1950000000-09d1f6d02198624082ea	2017-09-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-1f800d28bca4b2b7a49f	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00dj-9700000000-368cb861e20b107da57a	2017-10-06	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0006-9300000000-a8fd35730e901755194e	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-0a4l-9000000000-0e79cc37f5cb8f05cd37	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-052b-9000000000-694b412a6bed9a77958e	2012-07-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000f-9700000000-2e1b7e55ed5da543b557	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9100000000-7e82906cac0f17bd5123	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bvi-9000000000-7c49d870f77950b940a5	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-3900000000-4e1b7a42d769b9c2574c	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-7900000000-35b3c5fd78dec88148fb	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-533b0cacf1e578850e94	2016-09-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)		2012-12-04	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, experimental)		2014-09-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, experimental)		2016-10-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, experimental)		2016-10-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)		2012-12-05	View Spectrum

Biological Properties

Human Proteins and Enzymes

Human Pathways

Metabolic Reactions

Health Effects and Bioactivity

Microbial Sources

Exposure Sources

Host Biospecimen and Location

External Links

References

Showing metabocard for Homocysteine (MMDBc0031988)

MOL for #<Metabolite:0x00007f538c740a40>

3D MOL for #<Metabolite:0x00007f538c740a40>

3D SDF for #<Metabolite:0x00007f538c740a40>

3D-SDF for #<Metabolite:0x00007f538c740a40>

PDB for #<Metabolite:0x00007f538c740a40>

3D PDB for #<Metabolite:0x00007f538c740a40>

SMILES for #<Metabolite:0x00007f538c740a40>

INCHI for #<Metabolite:0x00007f538c740a40>

Structure for #<Metabolite:0x00007f538c740a40>

3D Structure for #<Metabolite:0x00007f538c740a40>