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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:08 UTC

Update Date

2021-09-14 15:41:37 UTC

HMDB ID

HMDB0028696

Secondary Accession Numbers

HMDB28696

Metabolite Identification

Common Name

Alanylserine

Description

Alanylserine, also known as A-S or L-ala-L-ser, 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. Alanylserine 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 alanylserine a potential biomarker for the consumption of these foods. Alanylserine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Alanylserine.

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  O   UNK     0    4664.5054667.090   0.000  0.00  0.00           O+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
A-S	ChEBI
AS	ChEBI
L-Ala-L-ser	ChEBI
a-S Dipeptide	HMDB
AS dipeptide	HMDB
Ala-ser	HMDB
Alanine serine dipeptide	HMDB
Alanine-serine dipeptide	HMDB
Alanyl-serine	HMDB
L-Alanyl-L-serine	HMDB
N-Alanylserine	HMDB
N-L-Alanyl-L-serine	HMDB
NSC 163069	HMDB
Alanylserine	ChEBI

Chemical Formula

C₆H₁₂N₂O₄

Average Molecular Weight

176.172

Monoisotopic Molecular Weight

176.079706874

IUPAC Name

(2S)-2-[(2S)-2-aminopropanamido]-3-hydroxypropanoic acid

Traditional Name

(2S)-2-[(2S)-2-aminopropanamido]-3-hydroxypropanoic acid

CAS Registry Number

3303-41-1

SMILES

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

InChI Identifier

InChI=1S/C6H12N2O4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,4-/m0/s1

InChI Key

IPWKGIFRRBGCJO-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-alpha amino acid or derivatives
N-acyl-alpha-amino acid
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Serine or derivatives
Alanine or derivatives
Alpha-amino acid or derivatives
Beta-hydroxy acid
Hydroxy acid
Amino acid or derivatives
Amino acid
Carboxylic acid salt
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Organonitrogen compound
Organooxygen compound
Primary alcohol
Primary aliphatic amine
Primary amine
Organic zwitterion
Organic salt
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:73394 )

Ontology

Not Available

Endogenous (HMDB: HMDB0028696)

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	-4.43	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	81 g/L	ALOGPS
logP	-3.1	ALOGPS
logP	-4.4	ChemAxon
logS	-0.34	ALOGPS
pKa (Strongest Acidic)	3.48	ChemAxon
pKa (Strongest Basic)	8.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	112.65 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	39.34 m³·mol⁻¹	ChemAxon
Polarizability	16.43 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]+	136.829	30932474
DeepCCS	[M-H]-	134.434	30932474
DeepCCS	[M-2H]-	169.34	30932474
DeepCCS	[M+Na]+	143.991	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alanylserine	C[C@H](N)C(=O)N[C@@H](CO)C(O)=O	2673.9	Standard polar	33892256
Alanylserine	C[C@H](N)C(=O)N[C@@H](CO)C(O)=O	1557.8	Standard non polar	33892256
Alanylserine	C[C@H](N)C(=O)N[C@@H](CO)C(O)=O	1765.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alanylserine,1TMS,isomer #1	C[C@H](N)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O	1667.4	Semi standard non polar	33892256
Alanylserine,1TMS,isomer #2	C[C@H](N)C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C	1670.0	Semi standard non polar	33892256
Alanylserine,1TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CO)C(=O)O	1715.6	Semi standard non polar	33892256
Alanylserine,1TMS,isomer #4	C[C@H](N)C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C	1667.1	Semi standard non polar	33892256
Alanylserine,2TMS,isomer #1	C[C@H](N)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	1698.7	Semi standard non polar	33892256
Alanylserine,2TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O	1762.7	Semi standard non polar	33892256
Alanylserine,2TMS,isomer #3	C[C@H](N)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	1716.7	Semi standard non polar	33892256
Alanylserine,2TMS,isomer #4	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C	1784.3	Semi standard non polar	33892256
Alanylserine,2TMS,isomer #5	C[C@H](N)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1669.8	Semi standard non polar	33892256
Alanylserine,2TMS,isomer #6	C[C@@H](C(=O)N[C@@H](CO)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1893.4	Semi standard non polar	33892256
Alanylserine,2TMS,isomer #7	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C	1742.3	Semi standard non polar	33892256
Alanylserine,3TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	1809.7	Semi standard non polar	33892256
Alanylserine,3TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	1804.5	Standard non polar	33892256
Alanylserine,3TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2261.1	Standard polar	33892256
Alanylserine,3TMS,isomer #2	C[C@H](N)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1744.5	Semi standard non polar	33892256
Alanylserine,3TMS,isomer #2	C[C@H](N)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1833.9	Standard non polar	33892256
Alanylserine,3TMS,isomer #2	C[C@H](N)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2531.8	Standard polar	33892256
Alanylserine,3TMS,isomer #3	C[C@@H](C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1927.7	Semi standard non polar	33892256
Alanylserine,3TMS,isomer #3	C[C@@H](C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1889.9	Standard non polar	33892256
Alanylserine,3TMS,isomer #3	C[C@@H](C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2412.0	Standard polar	33892256
Alanylserine,3TMS,isomer #4	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	1798.6	Semi standard non polar	33892256
Alanylserine,3TMS,isomer #4	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	1865.4	Standard non polar	33892256
Alanylserine,3TMS,isomer #4	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2222.3	Standard polar	33892256
Alanylserine,3TMS,isomer #5	C[C@@H](C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1936.6	Semi standard non polar	33892256
Alanylserine,3TMS,isomer #5	C[C@@H](C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1838.0	Standard non polar	33892256
Alanylserine,3TMS,isomer #5	C[C@@H](C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2343.2	Standard polar	33892256
Alanylserine,3TMS,isomer #6	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1765.5	Semi standard non polar	33892256
Alanylserine,3TMS,isomer #6	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1814.6	Standard non polar	33892256
Alanylserine,3TMS,isomer #6	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2161.4	Standard polar	33892256
Alanylserine,3TMS,isomer #7	C[C@@H](C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1877.0	Semi standard non polar	33892256
Alanylserine,3TMS,isomer #7	C[C@@H](C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1891.4	Standard non polar	33892256
Alanylserine,3TMS,isomer #7	C[C@@H](C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2306.9	Standard polar	33892256
Alanylserine,4TMS,isomer #1	C[C@@H](C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1936.3	Semi standard non polar	33892256
Alanylserine,4TMS,isomer #1	C[C@@H](C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1942.6	Standard non polar	33892256
Alanylserine,4TMS,isomer #1	C[C@@H](C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2135.8	Standard polar	33892256
Alanylserine,4TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1825.6	Semi standard non polar	33892256
Alanylserine,4TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1888.7	Standard non polar	33892256
Alanylserine,4TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1996.3	Standard polar	33892256
Alanylserine,4TMS,isomer #3	C[C@@H](C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1948.4	Semi standard non polar	33892256
Alanylserine,4TMS,isomer #3	C[C@@H](C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1993.4	Standard non polar	33892256
Alanylserine,4TMS,isomer #3	C[C@@H](C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2125.2	Standard polar	33892256
Alanylserine,4TMS,isomer #4	C[C@@H](C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1916.1	Semi standard non polar	33892256
Alanylserine,4TMS,isomer #4	C[C@@H](C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1962.0	Standard non polar	33892256
Alanylserine,4TMS,isomer #4	C[C@@H](C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2063.5	Standard polar	33892256
Alanylserine,5TMS,isomer #1	C[C@@H](C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2016.8	Semi standard non polar	33892256
Alanylserine,5TMS,isomer #1	C[C@@H](C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2027.7	Standard non polar	33892256
Alanylserine,5TMS,isomer #1	C[C@@H](C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1950.2	Standard polar	33892256
Alanylserine,1TBDMS,isomer #1	C[C@H](N)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O	1915.3	Semi standard non polar	33892256
Alanylserine,1TBDMS,isomer #2	C[C@H](N)C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C	1927.6	Semi standard non polar	33892256
Alanylserine,1TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CO)C(=O)O	2006.8	Semi standard non polar	33892256
Alanylserine,1TBDMS,isomer #4	C[C@H](N)C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C(C)(C)C	1938.7	Semi standard non polar	33892256
Alanylserine,2TBDMS,isomer #1	C[C@H](N)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2153.9	Semi standard non polar	33892256
Alanylserine,2TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O	2222.5	Semi standard non polar	33892256
Alanylserine,2TBDMS,isomer #3	C[C@H](N)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2188.1	Semi standard non polar	33892256
Alanylserine,2TBDMS,isomer #4	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C	2234.9	Semi standard non polar	33892256
Alanylserine,2TBDMS,isomer #5	C[C@H](N)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2148.6	Semi standard non polar	33892256
Alanylserine,2TBDMS,isomer #6	C[C@@H](C(=O)N[C@@H](CO)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2374.6	Semi standard non polar	33892256
Alanylserine,2TBDMS,isomer #7	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C(C)(C)C	2238.1	Semi standard non polar	33892256
Alanylserine,3TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2449.1	Semi standard non polar	33892256
Alanylserine,3TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2413.1	Standard non polar	33892256
Alanylserine,3TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2535.8	Standard polar	33892256
Alanylserine,3TBDMS,isomer #2	C[C@H](N)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2398.8	Semi standard non polar	33892256
Alanylserine,3TBDMS,isomer #2	C[C@H](N)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2432.4	Standard non polar	33892256
Alanylserine,3TBDMS,isomer #2	C[C@H](N)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2696.8	Standard polar	33892256
Alanylserine,3TBDMS,isomer #3	C[C@@H](C(=O)N[C@@H](CO[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	2608.2	Semi standard non polar	33892256
Alanylserine,3TBDMS,isomer #3	C[C@@H](C(=O)N[C@@H](CO[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	2471.4	Standard non polar	33892256
Alanylserine,3TBDMS,isomer #3	C[C@@H](C(=O)N[C@@H](CO[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	2608.6	Standard polar	33892256
Alanylserine,3TBDMS,isomer #4	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2489.9	Semi standard non polar	33892256
Alanylserine,3TBDMS,isomer #4	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2437.1	Standard non polar	33892256
Alanylserine,3TBDMS,isomer #4	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2525.0	Standard polar	33892256
Alanylserine,3TBDMS,isomer #5	C[C@@H](C(=O)N[C@@H](CO)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	2616.7	Semi standard non polar	33892256
Alanylserine,3TBDMS,isomer #5	C[C@@H](C(=O)N[C@@H](CO)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	2439.1	Standard non polar	33892256
Alanylserine,3TBDMS,isomer #5	C[C@@H](C(=O)N[C@@H](CO)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	2549.7	Standard polar	33892256
Alanylserine,3TBDMS,isomer #6	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2472.8	Semi standard non polar	33892256
Alanylserine,3TBDMS,isomer #6	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2423.6	Standard non polar	33892256
Alanylserine,3TBDMS,isomer #6	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2482.2	Standard polar	33892256
Alanylserine,3TBDMS,isomer #7	C[C@@H](C(=O)N([C@@H](CO)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	2583.8	Semi standard non polar	33892256
Alanylserine,3TBDMS,isomer #7	C[C@@H](C(=O)N([C@@H](CO)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	2484.0	Standard non polar	33892256
Alanylserine,3TBDMS,isomer #7	C[C@@H](C(=O)N([C@@H](CO)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	2543.2	Standard polar	33892256
Alanylserine,4TBDMS,isomer #1	C[C@@H](C(=O)N[C@@H](CO[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	2835.6	Semi standard non polar	33892256
Alanylserine,4TBDMS,isomer #1	C[C@@H](C(=O)N[C@@H](CO[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	2675.0	Standard non polar	33892256
Alanylserine,4TBDMS,isomer #1	C[C@@H](C(=O)N[C@@H](CO[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	2529.9	Standard polar	33892256
Alanylserine,4TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2702.5	Semi standard non polar	33892256
Alanylserine,4TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2637.0	Standard non polar	33892256
Alanylserine,4TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2492.6	Standard polar	33892256
Alanylserine,4TBDMS,isomer #3	C[C@@H](C(=O)N([C@@H](CO[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	2827.0	Semi standard non polar	33892256
Alanylserine,4TBDMS,isomer #3	C[C@@H](C(=O)N([C@@H](CO[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	2707.1	Standard non polar	33892256
Alanylserine,4TBDMS,isomer #3	C[C@@H](C(=O)N([C@@H](CO[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	2525.4	Standard polar	33892256
Alanylserine,4TBDMS,isomer #4	C[C@@H](C(=O)N([C@@H](CO)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	2797.8	Semi standard non polar	33892256
Alanylserine,4TBDMS,isomer #4	C[C@@H](C(=O)N([C@@H](CO)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	2704.7	Standard non polar	33892256
Alanylserine,4TBDMS,isomer #4	C[C@@H](C(=O)N([C@@H](CO)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	2480.3	Standard polar	33892256
Alanylserine,5TBDMS,isomer #1	C[C@@H](C(=O)N([C@@H](CO[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	3064.6	Semi standard non polar	33892256
Alanylserine,5TBDMS,isomer #1	C[C@@H](C(=O)N([C@@H](CO[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	2913.2	Standard non polar	33892256
Alanylserine,5TBDMS,isomer #1	C[C@@H](C(=O)N([C@@H](CO[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	2519.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alanylserine 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 - Alanylserine 10V, Positive-QTOF	splash10-0a6r-3900000000-23bd8a34256706eba23e	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylserine 20V, Positive-QTOF	splash10-0006-9200000000-f91ade09461d4a63e488	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylserine 40V, Positive-QTOF	splash10-0abl-9000000000-1d2ff215c7dbcfbebbca	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylserine 10V, Negative-QTOF	splash10-004i-0900000000-b190128c286508428fc5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylserine 20V, Negative-QTOF	splash10-0m1a-4900000000-d9e29aec953e96c10b38	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylserine 40V, Negative-QTOF	splash10-059l-9100000000-7f87b09a53b6ecd6d22d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylserine 10V, Positive-QTOF	splash10-0a4i-6900000000-963e61be82204225bc1f	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylserine 20V, Positive-QTOF	splash10-06rf-9100000000-eb33694043207f42e437	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylserine 40V, Positive-QTOF	splash10-0006-9000000000-b9a42f4be9044f3436b6	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylserine 10V, Negative-QTOF	splash10-004i-1900000000-5b08d6fbd8a27a9d5a80	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylserine 20V, Negative-QTOF	splash10-00di-9200000000-13840ceac25419047f24	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylserine 40V, Negative-QTOF	splash10-0006-9000000000-617cc3568322b22ba426	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	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

FDB111754

KNApSAcK ID

Not Available

Chemspider ID

1266329

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1549432

PDB ID

Not Available

ChEBI ID

73394

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

Gorzsas A, Andersson I, Pettersson L: Speciation in aqueous vanadate-ligand and peroxovanadate-ligand systems. J Inorg Biochem. 2009 Apr;103(4):517-26. doi: 10.1016/j.jinorgbio.2008.12.006. Epub 2008 Dec 24. [PubMed:19162328 ]
Garcia-Bustos JF, Chait BT, Tomasz A: Structure of the peptide network of pneumococcal peptidoglycan. J Biol Chem. 1987 Nov 15;262(32):15400-5. [PubMed:2890629 ]
Grigoriev PV, Benck EC, Schuessler HA, Lomonosov AM, Mikhalevich VG: Measurement of glitter-point velocities on the sea surface using circular scanning with a collimated narrow laser beam. Appl Opt. 1995 Mar 1;34(7):1156-61. doi: 10.1364/AO.34.001156. [PubMed:21037644 ]
Butler DJ, Forbes GW: Fiber-diameter measurement by occlusion of a gaussian beam. Appl Opt. 1998 May 1;37(13):2598-607. [PubMed:18273199 ]
Palm T, Greenfield NJ, Hitchcock-DeGregori SE: Tropomyosin ends determine the stability and functionality of overlap and troponin T complexes. Biophys J. 2003 May;84(5):3181-9. [PubMed:12719247 ]
Garcia-Bustos JF, Chait BT, Tomasz A: Altered peptidoglycan structure in a pneumococcal transformant resistant to penicillin. J Bacteriol. 1988 May;170(5):2143-7. [PubMed:3360741 ]
Urbancikova M, Hitchcock-DeGregori SE: Requirement of amino-terminal modification for striated muscle alpha-tropomyosin function. J Biol Chem. 1994 Sep 30;269(39):24310-5. [PubMed:7929088 ]

Showing metabocard for Alanylserine (HMDB0028696)

MOL for HMDB0028696 (Alanylserine)

3D MOL for HMDB0028696 (Alanylserine)

3D SDF for HMDB0028696 (Alanylserine)

3D-SDF for HMDB0028696 (Alanylserine)

PDB for HMDB0028696 (Alanylserine)

3D PDB for HMDB0028696 (Alanylserine)

SMILES for HMDB0028696 (Alanylserine)

INCHI for HMDB0028696 (Alanylserine)

Structure for HMDB0028696 (Alanylserine)

3D Structure for HMDB0028696 (Alanylserine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra