Metabolite Cysteine

Name

Cysteine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 121.158
Monoisotopic: 121.019749163

Chemical Formula

C₃H₇NO₂S

InChI Key

XUJNEKJLAYXESH-REOHCLBHSA-N

InChI

InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1

IUPAC Name

(2R)-2-amino-3-sulfanylpropanoic acid

SMILES

N[C@@H](CS)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (4 TMS)	GC-MS	splash10-00kb-0950000000-df7e91c95b610ff21c79
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (4 TMS)	GC-MS	splash10-00kb-0940000000-aefe34765fb447090a23
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (4 TMS)	GC-MS	splash10-00kb-0970000000-10a155c40ea499023052
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	GC-MS	splash10-00kb-0940000000-037a3a34651c3154b3b3
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (4 TMS)	GC-MS	splash10-00di-9850000000-118c43e33861a6baa8d2
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-004l-9100000000-4553906a941a5e87ec97
GC-MS Spectrum - EI-B	GC-MS	splash10-014j-0690100000-0aeb88fd507505e6b718
GC-MS Spectrum - GC-EI-TOF	GC-MS	splash10-00kb-0950000000-df7e91c95b610ff21c79
GC-MS Spectrum - GC-EI-TOF	GC-MS	splash10-00kb-0940000000-aefe34765fb447090a23
GC-MS Spectrum - GC-EI-TOF	GC-MS	splash10-00kb-0970000000-10a155c40ea499023052
GC-MS Spectrum - GC-EI-TOF	GC-MS	splash10-00kb-0940000000-037a3a34651c3154b3b3
GC-MS Spectrum - GC-EI-QQ	GC-MS	splash10-0uk9-5619100000-8cb2558373966174ced3
GC-MS Spectrum - GC-EI-TOF	GC-MS	splash10-00di-9850000000-118c43e33861a6baa8d2
GC-MS Spectrum - GC-EI-TOF	GC-MS	splash10-0gi0-0960000000-03b2097de6f9637d29cb
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	LC-MS/MS	splash10-00b9-9600000000-374c5872d68662832769
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	LC-MS/MS	splash10-0a4i-9000000000-ddbd3df6b8dbb280ffba
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	LC-MS/MS	splash10-0a4i-9000000000-320a2c77443b80ebf733
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	LC-MS/MS	splash10-0089-0900000000-9dcd3d757c5cd11eb18e
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	LC-MS/MS	splash10-0udi-3900000000-212e081fe83ad70de0ad
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	LC-MS/MS	splash10-000i-9000000000-2eb01f41c225f614db24
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	LC-MS/MS	splash10-001i-0900000000-a19834eb7cb9f211fdf2
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	LC-MS/MS	splash10-00di-0900000000-2458f2587761e779ed93
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	LC-MS/MS	splash10-0a4i-9000000000-77e590f0ed26f69b31c0
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	LC-MS/MS	splash10-0udi-3900000000-7b1857997392b006b95f
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	LC-MS/MS	splash10-0a4i-3900000000-bc268c27ed5706a4bbd2
MS/MS Spectrum - CE-ESI-TOF (CE-system connected to 6210 Time-of-Flight MS, Agilent) , Positive	LC-MS/MS	splash10-00di-0900000000-4573390bccc238e3c91b
LC-MS/MS Spectrum - LC-ESI-ITFT , positive	LC-MS/MS	splash10-0udi-3900000000-212e081fe83ad70de0ad
LC-MS/MS Spectrum - LC-ESI-ITFT , positive	LC-MS/MS	splash10-0udi-3900000000-7b1857997392b006b95f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-9000000000-69e1bf957c3f3496a640
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a6r-9000000000-e43fd5f81230a859f9ed
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0089-9800000000-6ff5962ddd9155788670
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9000000000-730232430af7c99179fb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9000000000-1f531863abe2530f5514
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9000000000-f1c15a46a530ebf0ae1f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-9000000000-69e1bf957c3f3496a640
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0089-9800000000-6ff5962ddd9155788670
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a6r-9000000000-e43fd5f81230a859f9ed
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9000000000-1f531863abe2530f5514
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9000000000-730232430af7c99179fb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9000000000-f1c15a46a530ebf0ae1f
13C NMR Spectrum	1D NMR	Not Applicable
1H NMR Spectrum	1D NMR	Not Applicable
1H NMR Spectrum	1D NMR	Not Applicable
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable
[1H,1H] 2D NMR Spectrum	2D NMR	Not Applicable
[1H,13C] 2D NMR Spectrum	2D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	116.6005377	predicted	DarkChem Lite v0.1.0
[M-H]-	116.5967377	predicted	DarkChem Lite v0.1.0
[M-H]-	116.7254377	predicted	DarkChem Lite v0.1.0
[M-H]-	120.07873	predicted	DeepCCS 1.0 (2019)
[M-H]-	116.6005377	predicted	DarkChem Lite v0.1.0
[M-H]-	116.5967377	predicted	DarkChem Lite v0.1.0
[M-H]-	116.7254377	predicted	DarkChem Lite v0.1.0
[M-H]-	120.07873	predicted	DeepCCS 1.0 (2019)
[M+H]+	117.8203377	predicted	DarkChem Lite v0.1.0
[M+H]+	117.8588377	predicted	DarkChem Lite v0.1.0
[M+H]+	117.8339377	predicted	DarkChem Lite v0.1.0
[M+H]+	123.015854	predicted	DeepCCS 1.0 (2019)
[M+H]+	117.8203377	predicted	DarkChem Lite v0.1.0
[M+H]+	117.8588377	predicted	DarkChem Lite v0.1.0
[M+H]+	117.8339377	predicted	DarkChem Lite v0.1.0
[M+H]+	123.015854	predicted	DeepCCS 1.0 (2019)
[M+Na]+	116.8763377	predicted	DarkChem Lite v0.1.0
[M+Na]+	132.8321438	predicted	DarkChem Standard v0.1.0
[M+Na]+	116.8474377	predicted	DarkChem Lite v0.1.0
[M+Na]+	131.58159	predicted	DeepCCS 1.0 (2019)
[M+Na]+	116.8763377	predicted	DarkChem Lite v0.1.0
[M+Na]+	132.8321438	predicted	DarkChem Standard v0.1.0
[M+Na]+	116.8474377	predicted	DarkChem Lite v0.1.0
[M+Na]+	131.58159	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0000574
KEGG Compound: C00097
ChemSpider: 5653
BindingDB: 50109609
ChEBI: 17561
ChEMBL: CHEMBL863
ZINC: ZINC000000895042
PharmGKB: PA449173
PDBe Ligand: CYS
Wikipedia: Cysteine

Predicted Properties

Property	Value	Source
Water Solubility	23.1 mg/mL	ALOGPS
logP	-2.6	ALOGPS
logP	-2.8	Chemaxon
logS	-0.72	ALOGPS
pKa (Strongest Acidic)	2.35	Chemaxon
pKa (Strongest Basic)	9.05	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	3	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	63.32 Å²	Chemaxon
Rotatable Bond Count	2	Chemaxon
Refractivity	28.22 m³·mol^-1	Chemaxon
Polarizability	11.41 Å³	Chemaxon
Number of Rings	0	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Cysteine

Structure for Cysteine

Collision Cross Sections (CCS)