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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:05 UTC

Update Date

2021-09-14 15:41:33 UTC

HMDB ID

HMDB0028684

Secondary Accession Numbers

HMDB28684

Metabolite Identification

Common Name

Alanylcysteine

Description

Alanylcysteine, also known as A-C or L-ala-L-cys, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Alanylcysteine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make alanylcysteine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Alanylcysteine.

Structure

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

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0    4663.1714664.782   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4663.1714662.902   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4664.5094662.130   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    4665.8434662.902   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    4667.1764662.130   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0    4665.8434664.442   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0    4664.5094660.590   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0    4661.8374665.550   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0    4660.5044664.782   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    4661.8374667.090   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0    4664.5054665.550   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0    4664.5054667.090   0.000  0.00  0.00           S+0
CONECT    1    2    8   11                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3                                                            
CONECT    8    1    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    1   12                                                       
CONECT   12   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
(2R)-2-[[(2S)-2-Aminopropanoyl]amino]-3-sulfanylpropanoic acid	ChEBI
A-C	ChEBI
a-C Dipeptide	ChEBI
AC	ChEBI
AC dipeptide	ChEBI
H-Ala-cys-OH	ChEBI
L-Ala-L-cys	ChEBI
(2R)-2-[[(2S)-2-Aminopropanoyl]amino]-3-sulfanylpropanoate	Generator
(2R)-2-[[(2S)-2-Aminopropanoyl]amino]-3-sulphanylpropanoate	Generator
(2R)-2-[[(2S)-2-Aminopropanoyl]amino]-3-sulphanylpropanoic acid	Generator
(2R)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-3-sulfanylpropanoate	HMDB
(2R)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-3-sulphanylpropanoate	HMDB
(2R)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-3-sulphanylpropanoic acid	HMDB
Ala-cys	HMDB
Alanine cysteine dipeptide	HMDB
Alanine-cysteine dipeptide	HMDB
Alanyl-cysteine	HMDB
L-Alanyl-L-cysteine	HMDB
N-Alanylcysteine	HMDB
N-L-Alanyl-L-cysteine	HMDB

Chemical Formula

C₆H₁₂N₂O₃S

Average Molecular Weight

192.23

Monoisotopic Molecular Weight

192.056863428

IUPAC Name

(2R)-2-[(2S)-2-aminopropanamido]-3-sulfanylpropanoic acid

Traditional Name

(2R)-2-[(2S)-2-aminopropanamido]-3-sulfanylpropanoic acid

CAS Registry Number

2490-72-4

SMILES

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

InChI Identifier

InChI=1S/C6H12N2O3S/c1-3(7)5(9)8-4(2-12)6(10)11/h3-4,12H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1

InChI Key

JQDFGZKKXBEANU-IMJSIDKUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
N-acyl-l-alpha-amino acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Cysteine or derivatives
Alanine or derivatives
Alpha-amino acid or derivatives
Amino acid
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Alkylthiol
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary aliphatic amine
Organosulfur compound
Primary amine
Carbonyl group
Hydrocarbon derivative
Amine
Organic oxide
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0028684)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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	-3.33	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.89 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-3.3	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	3.64	ChemAxon
pKa (Strongest Basic)	8.38	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	92.42 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	45.52 m³·mol⁻¹	ChemAxon
Polarizability	18.42 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]+	141.081	30932474
DeepCCS	[M-H]-	138.723	30932474
DeepCCS	[M-2H]-	173.636	30932474
DeepCCS	[M+Na]+	148.236	30932474
AllCCS	[M+H]+	142.8	32859911
AllCCS	[M+H-H2O]+	139.2	32859911
AllCCS	[M+NH4]+	146.2	32859911
AllCCS	[M+Na]+	147.1	32859911
AllCCS	[M-H]-	138.0	32859911
AllCCS	[M+Na-2H]-	139.8	32859911
AllCCS	[M+HCOO]-	141.7	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.	1.23 minutes	32390414
Predicted by Siyang on May 30, 2022	10.282 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.52 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	267.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1245.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	306.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	60.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	172.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	64.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	275.9 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	274.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	733.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	642.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	53.0 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	965.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	197.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	167.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	573.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	357.5 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	283.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alanylcysteine	C[C@H](N)C(=O)N[C@@H](CS)C(O)=O	2851.8	Standard polar	33892256
Alanylcysteine	C[C@H](N)C(=O)N[C@@H](CS)C(O)=O	1692.4	Standard non polar	33892256
Alanylcysteine	C[C@H](N)C(=O)N[C@@H](CS)C(O)=O	1923.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alanylcysteine,1TMS,isomer #1	C[C@H](N)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	1777.0	Semi standard non polar	33892256
Alanylcysteine,1TMS,isomer #2	C[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	1869.8	Semi standard non polar	33892256
Alanylcysteine,1TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS)C(=O)O	1818.7	Semi standard non polar	33892256
Alanylcysteine,1TMS,isomer #4	C[C@H](N)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	1770.7	Semi standard non polar	33892256
Alanylcysteine,2TMS,isomer #1	C[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	1915.8	Semi standard non polar	33892256
Alanylcysteine,2TMS,isomer #1	C[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	1866.5	Standard non polar	33892256
Alanylcysteine,2TMS,isomer #1	C[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	3256.7	Standard polar	33892256
Alanylcysteine,2TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	1865.4	Semi standard non polar	33892256
Alanylcysteine,2TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	1796.7	Standard non polar	33892256
Alanylcysteine,2TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	2425.8	Standard polar	33892256
Alanylcysteine,2TMS,isomer #3	C[C@H](N)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1762.2	Semi standard non polar	33892256
Alanylcysteine,2TMS,isomer #3	C[C@H](N)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1839.3	Standard non polar	33892256
Alanylcysteine,2TMS,isomer #3	C[C@H](N)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2585.3	Standard polar	33892256
Alanylcysteine,2TMS,isomer #4	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	1953.7	Semi standard non polar	33892256
Alanylcysteine,2TMS,isomer #4	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	1964.8	Standard non polar	33892256
Alanylcysteine,2TMS,isomer #4	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	2889.3	Standard polar	33892256
Alanylcysteine,2TMS,isomer #5	C[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	1897.0	Semi standard non polar	33892256
Alanylcysteine,2TMS,isomer #5	C[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	1951.5	Standard non polar	33892256
Alanylcysteine,2TMS,isomer #5	C[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2973.4	Standard polar	33892256
Alanylcysteine,2TMS,isomer #6	C[C@@H](C(=O)N[C@@H](CS)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1987.9	Semi standard non polar	33892256
Alanylcysteine,2TMS,isomer #6	C[C@@H](C(=O)N[C@@H](CS)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1838.9	Standard non polar	33892256
Alanylcysteine,2TMS,isomer #6	C[C@@H](C(=O)N[C@@H](CS)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2675.9	Standard polar	33892256
Alanylcysteine,2TMS,isomer #7	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	1859.1	Semi standard non polar	33892256
Alanylcysteine,2TMS,isomer #7	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	1835.6	Standard non polar	33892256
Alanylcysteine,2TMS,isomer #7	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	2412.3	Standard polar	33892256
Alanylcysteine,3TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2000.5	Semi standard non polar	33892256
Alanylcysteine,3TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	1970.2	Standard non polar	33892256
Alanylcysteine,3TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2494.8	Standard polar	33892256
Alanylcysteine,3TMS,isomer #2	C[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1918.3	Semi standard non polar	33892256
Alanylcysteine,3TMS,isomer #2	C[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2013.7	Standard non polar	33892256
Alanylcysteine,3TMS,isomer #2	C[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2749.0	Standard polar	33892256
Alanylcysteine,3TMS,isomer #3	C[C@@H](C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2010.9	Semi standard non polar	33892256
Alanylcysteine,3TMS,isomer #3	C[C@@H](C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1945.1	Standard non polar	33892256
Alanylcysteine,3TMS,isomer #3	C[C@@H](C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2379.1	Standard polar	33892256
Alanylcysteine,3TMS,isomer #4	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1855.7	Semi standard non polar	33892256
Alanylcysteine,3TMS,isomer #4	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1929.6	Standard non polar	33892256
Alanylcysteine,3TMS,isomer #4	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2262.7	Standard polar	33892256
Alanylcysteine,3TMS,isomer #5	C[C@@H](C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2117.3	Semi standard non polar	33892256
Alanylcysteine,3TMS,isomer #5	C[C@@H](C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2072.9	Standard non polar	33892256
Alanylcysteine,3TMS,isomer #5	C[C@@H](C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2649.3	Standard polar	33892256
Alanylcysteine,3TMS,isomer #6	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	1963.1	Semi standard non polar	33892256
Alanylcysteine,3TMS,isomer #6	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2051.4	Standard non polar	33892256
Alanylcysteine,3TMS,isomer #6	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2437.4	Standard polar	33892256
Alanylcysteine,3TMS,isomer #7	C[C@@H](C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1996.1	Semi standard non polar	33892256
Alanylcysteine,3TMS,isomer #7	C[C@@H](C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1991.2	Standard non polar	33892256
Alanylcysteine,3TMS,isomer #7	C[C@@H](C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2375.3	Standard polar	33892256
Alanylcysteine,4TMS,isomer #1	C[C@@H](C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2117.2	Semi standard non polar	33892256
Alanylcysteine,4TMS,isomer #1	C[C@@H](C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2113.2	Standard non polar	33892256
Alanylcysteine,4TMS,isomer #1	C[C@@H](C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2344.5	Standard polar	33892256
Alanylcysteine,4TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1988.0	Semi standard non polar	33892256
Alanylcysteine,4TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2071.7	Standard non polar	33892256
Alanylcysteine,4TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2183.3	Standard polar	33892256
Alanylcysteine,4TMS,isomer #3	C[C@@H](C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2021.3	Semi standard non polar	33892256
Alanylcysteine,4TMS,isomer #3	C[C@@H](C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2096.0	Standard non polar	33892256
Alanylcysteine,4TMS,isomer #3	C[C@@H](C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2265.5	Standard polar	33892256
Alanylcysteine,4TMS,isomer #4	C[C@@H](C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2121.6	Semi standard non polar	33892256
Alanylcysteine,4TMS,isomer #4	C[C@@H](C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2184.1	Standard non polar	33892256
Alanylcysteine,4TMS,isomer #4	C[C@@H](C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2323.5	Standard polar	33892256
Alanylcysteine,5TMS,isomer #1	C[C@@H](C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2181.0	Semi standard non polar	33892256
Alanylcysteine,5TMS,isomer #1	C[C@@H](C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2218.3	Standard non polar	33892256
Alanylcysteine,5TMS,isomer #1	C[C@@H](C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2112.8	Standard polar	33892256
Alanylcysteine,1TBDMS,isomer #1	C[C@H](N)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C	2036.4	Semi standard non polar	33892256
Alanylcysteine,1TBDMS,isomer #2	C[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O	2121.4	Semi standard non polar	33892256
Alanylcysteine,1TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS)C(=O)O	2110.7	Semi standard non polar	33892256
Alanylcysteine,1TBDMS,isomer #4	C[C@H](N)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	2051.7	Semi standard non polar	33892256
Alanylcysteine,2TBDMS,isomer #1	C[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2383.6	Semi standard non polar	33892256
Alanylcysteine,2TBDMS,isomer #1	C[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2316.2	Standard non polar	33892256
Alanylcysteine,2TBDMS,isomer #1	C[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3181.2	Standard polar	33892256
Alanylcysteine,2TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C	2346.7	Semi standard non polar	33892256
Alanylcysteine,2TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C	2244.3	Standard non polar	33892256
Alanylcysteine,2TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C	2602.3	Standard polar	33892256
Alanylcysteine,2TBDMS,isomer #3	C[C@H](N)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2266.5	Semi standard non polar	33892256
Alanylcysteine,2TBDMS,isomer #3	C[C@H](N)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2275.5	Standard non polar	33892256
Alanylcysteine,2TBDMS,isomer #3	C[C@H](N)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2723.4	Standard polar	33892256
Alanylcysteine,2TBDMS,isomer #4	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O	2441.8	Semi standard non polar	33892256
Alanylcysteine,2TBDMS,isomer #4	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O	2393.0	Standard non polar	33892256
Alanylcysteine,2TBDMS,isomer #4	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O	2848.5	Standard polar	33892256
Alanylcysteine,2TBDMS,isomer #5	C[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2380.4	Semi standard non polar	33892256
Alanylcysteine,2TBDMS,isomer #5	C[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2367.7	Standard non polar	33892256
Alanylcysteine,2TBDMS,isomer #5	C[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2950.3	Standard polar	33892256
Alanylcysteine,2TBDMS,isomer #6	C[C@@H](C(=O)N[C@@H](CS)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2485.3	Semi standard non polar	33892256
Alanylcysteine,2TBDMS,isomer #6	C[C@@H](C(=O)N[C@@H](CS)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2282.9	Standard non polar	33892256
Alanylcysteine,2TBDMS,isomer #6	C[C@@H](C(=O)N[C@@H](CS)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2688.8	Standard polar	33892256
Alanylcysteine,2TBDMS,isomer #7	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	2360.7	Semi standard non polar	33892256
Alanylcysteine,2TBDMS,isomer #7	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	2291.3	Standard non polar	33892256
Alanylcysteine,2TBDMS,isomer #7	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	2579.5	Standard polar	33892256
Alanylcysteine,3TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2672.5	Semi standard non polar	33892256
Alanylcysteine,3TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2605.4	Standard non polar	33892256
Alanylcysteine,3TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2705.3	Standard polar	33892256
Alanylcysteine,3TBDMS,isomer #2	C[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2610.9	Semi standard non polar	33892256
Alanylcysteine,3TBDMS,isomer #2	C[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2630.0	Standard non polar	33892256
Alanylcysteine,3TBDMS,isomer #2	C[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2870.3	Standard polar	33892256
Alanylcysteine,3TBDMS,isomer #3	C[C@@H](C(=O)N[C@@H](CS)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	2713.5	Semi standard non polar	33892256
Alanylcysteine,3TBDMS,isomer #3	C[C@@H](C(=O)N[C@@H](CS)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	2573.4	Standard non polar	33892256
Alanylcysteine,3TBDMS,isomer #3	C[C@@H](C(=O)N[C@@H](CS)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	2635.2	Standard polar	33892256
Alanylcysteine,3TBDMS,isomer #4	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2577.0	Semi standard non polar	33892256
Alanylcysteine,3TBDMS,isomer #4	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2578.3	Standard non polar	33892256
Alanylcysteine,3TBDMS,isomer #4	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2568.6	Standard polar	33892256
Alanylcysteine,3TBDMS,isomer #5	C[C@@H](C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2816.9	Semi standard non polar	33892256
Alanylcysteine,3TBDMS,isomer #5	C[C@@H](C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2681.3	Standard non polar	33892256
Alanylcysteine,3TBDMS,isomer #5	C[C@@H](C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2783.0	Standard polar	33892256
Alanylcysteine,3TBDMS,isomer #6	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2693.4	Semi standard non polar	33892256
Alanylcysteine,3TBDMS,isomer #6	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2650.4	Standard non polar	33892256
Alanylcysteine,3TBDMS,isomer #6	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2692.9	Standard polar	33892256
Alanylcysteine,3TBDMS,isomer #7	C[C@@H](C(=O)N([C@@H](CS)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	2702.1	Semi standard non polar	33892256
Alanylcysteine,3TBDMS,isomer #7	C[C@@H](C(=O)N([C@@H](CS)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	2622.1	Standard non polar	33892256
Alanylcysteine,3TBDMS,isomer #7	C[C@@H](C(=O)N([C@@H](CS)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	2626.3	Standard polar	33892256
Alanylcysteine,4TBDMS,isomer #1	C[C@@H](C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)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	3039.7	Semi standard non polar	33892256
Alanylcysteine,4TBDMS,isomer #1	C[C@@H](C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)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	2876.0	Standard non polar	33892256
Alanylcysteine,4TBDMS,isomer #1	C[C@@H](C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)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	2695.6	Standard polar	33892256
Alanylcysteine,4TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2915.5	Semi standard non polar	33892256
Alanylcysteine,4TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2832.3	Standard non polar	33892256
Alanylcysteine,4TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2645.6	Standard polar	33892256
Alanylcysteine,4TBDMS,isomer #3	C[C@@H](C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2918.5	Semi standard non polar	33892256
Alanylcysteine,4TBDMS,isomer #3	C[C@@H](C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2888.0	Standard non polar	33892256
Alanylcysteine,4TBDMS,isomer #3	C[C@@H](C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2636.8	Standard polar	33892256
Alanylcysteine,4TBDMS,isomer #4	C[C@@H](C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)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	3024.2	Semi standard non polar	33892256
Alanylcysteine,4TBDMS,isomer #4	C[C@@H](C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)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	2923.3	Standard non polar	33892256
Alanylcysteine,4TBDMS,isomer #4	C[C@@H](C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)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	2687.8	Standard polar	33892256
Alanylcysteine,5TBDMS,isomer #1	C[C@@H](C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3254.3	Semi standard non polar	33892256
Alanylcysteine,5TBDMS,isomer #1	C[C@@H](C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3099.4	Standard non polar	33892256
Alanylcysteine,5TBDMS,isomer #1	C[C@@H](C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2656.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alanylcysteine 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 - Alanylcysteine 10V, Positive-QTOF	splash10-0006-3900000000-b96038a11c7b2f45791c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylcysteine 20V, Positive-QTOF	splash10-0006-9200000000-b761101a02c9690d4b76	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylcysteine 40V, Positive-QTOF	splash10-05fu-9100000000-08153a7564b01e240c0f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylcysteine 10V, Negative-QTOF	splash10-0006-1900000000-9b1d054306804f3e9d6b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylcysteine 20V, Negative-QTOF	splash10-00du-5900000000-17b7ede79938c4f7b642	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylcysteine 40V, Negative-QTOF	splash10-008l-9200000000-7503a4c18f12629cef41	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylcysteine 10V, Positive-QTOF	splash10-006x-2900000000-8490abbd7dbf9c977a32	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylcysteine 20V, Positive-QTOF	splash10-0ab9-5900000000-6e7cf37f24a06e6f9049	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylcysteine 40V, Positive-QTOF	splash10-0096-9000000000-77e0349bfa49b6f5f078	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylcysteine 10V, Negative-QTOF	splash10-0a4i-2900000000-a731adbc2401c15927c4	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylcysteine 20V, Negative-QTOF	splash10-001r-9200000000-b49f3cc46ba86a57db6a	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylcysteine 40V, Negative-QTOF	splash10-0006-9000000000-42ca9c8d316feeb1c60e	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	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

FDB111744

KNApSAcK ID

Not Available

Chemspider ID

8233955

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10058401

PDB ID

Not Available

ChEBI ID

157787

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

Not Available

Showing metabocard for Alanylcysteine (HMDB0028684)

MOL for HMDB0028684 (Alanylcysteine)

3D MOL for HMDB0028684 (Alanylcysteine)

3D SDF for HMDB0028684 (Alanylcysteine)

3D-SDF for HMDB0028684 (Alanylcysteine)

PDB for HMDB0028684 (Alanylcysteine)

3D PDB for HMDB0028684 (Alanylcysteine)

SMILES for HMDB0028684 (Alanylcysteine)

INCHI for HMDB0028684 (Alanylcysteine)

Structure for HMDB0028684 (Alanylcysteine)

3D Structure for HMDB0028684 (Alanylcysteine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra