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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 15:41:37 UTC

HMDB ID

HMDB0028682

Secondary Accession Numbers

HMDB28682

Metabolite Identification

Common Name

Alanylasparagine

Description

Alanylasparagine, also known as AN or L-ala-L-asn, 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. Alanylasparagine 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 alanylasparagine a potential biomarker for the consumption of these foods. Alanylasparagine 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 very few articles have been published on Alanylasparagine.

Structure

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


  Mrv1652304062013182D          

 14 13  0  0  0  0            999 V2000
 2500.9882 2500.0105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2500.9882 2500.8357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7009 2501.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.4158 2500.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7009 2502.0747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.9882 2502.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.4158 2502.4863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.2716 2499.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5569 2500.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.8419 2499.5987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5569 2500.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7029 2499.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.4179 2500.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7029 2498.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028682

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H13N3O4/c1-3(8)6(12)10-4(7(13)14)2-5(9)11/h3-4H,2,8H2,1H3,(H2,9,11)(H,10,12)(H,13,14)/t3-,4-/m0/s1

> <INCHI_KEY>
CCUAQNUWXLYFRA-IMJSIDKUSA-N

> <FORMULA>
C7H13N3O4

> <MOLECULAR_WEIGHT>
203.198

> <EXACT_MASS>
203.090605911

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.687755197506945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-aminopropanamido]-3-carbamoylpropanoic acid

> <ALOGPS_LOGP>
-3.14

> <JCHEM_LOGP>
-4.828349940991477

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.133800036730772

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4760338658552907

> <JCHEM_PKA_STRONGEST_BASIC>
8.388532000824876

> <JCHEM_POLAR_SURFACE_AREA>
135.51000000000002

> <JCHEM_REFRACTIVITY>
45.65230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-aminopropanamido]-3-carbamoylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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    4668.5114666.686   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4668.5114668.227   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4669.8424668.999   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    4671.1764668.227   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    4669.8424670.539   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4668.5114671.308   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0    4671.1764671.308   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0    4667.1744665.918   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    4665.8404666.686   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0    4664.5054665.918   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0    4665.8404668.227   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    4669.8454665.918   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0    4671.1804666.686   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    4669.8454664.377   0.000  0.00  0.00           O+0
CONECT    1    2    8   12                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    1    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    1   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0028682
HETATM    1  C1  UNL     1       2.912  -0.415   0.289  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.883  -1.338  -0.341  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.457  -2.054  -1.452  1.00  0.00           N  
HETATM    4  C3  UNL     1       0.738  -0.552  -0.807  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.401  -0.575  -2.006  1.00  0.00           O  
HETATM    6  N2  UNL     1      -0.008   0.250   0.099  1.00  0.00           N  
HETATM    7  C4  UNL     1      -1.148   1.046  -0.302  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.342   0.792   0.561  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.771  -0.625   0.512  1.00  0.00           C  
HETATM   10  N3  UNL     1      -2.048  -1.534  -0.297  1.00  0.00           N  
HETATM   11  O2  UNL     1      -3.757  -1.017   1.175  1.00  0.00           O  
HETATM   12  C7  UNL     1      -0.749   2.486  -0.145  1.00  0.00           C  
HETATM   13  O3  UNL     1       0.376   2.838   0.262  1.00  0.00           O  
HETATM   14  O4  UNL     1      -1.695   3.452  -0.475  1.00  0.00           O  
HETATM   15  H1  UNL     1       2.577  -0.080   1.291  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.866  -0.979   0.399  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.114   0.479  -0.314  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.603  -2.072   0.444  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.899  -2.937  -1.105  1.00  0.00           H  
HETATM   20  H6  UNL     1       3.113  -1.478  -1.991  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.259   0.281   1.093  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.391   0.907  -1.378  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.084   1.073   1.612  1.00  0.00           H  
HETATM   24  H10 UNL     1      -3.206   1.424   0.283  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.450  -2.254   0.204  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.103  -1.495  -1.336  1.00  0.00           H  
HETATM   27  H13 UNL     1      -1.447   4.377  -0.792  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4   18
CONECT    3   19   20
CONECT    4    5    5    6
CONECT    6    7   21
CONECT    7    8   12   22
CONECT    8    9   23   24
CONECT    9   10   11   11
CONECT   10   25   26
CONECT   12   13   13   14
CONECT   14   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
A-N	ChEBI
AN	ChEBI
L-Ala-L-asn	ChEBI
a-N Dipeptide	HMDB
AN dipeptide	HMDB
Ala-asn	HMDB
Alanine asparagine dipeptide	HMDB
Alanine-asparagine dipeptide	HMDB
Alanyl-asparagine	HMDB
L-Alanyl-L-asparagine	HMDB
N2-Alanylasparagine	HMDB
N2-L-Alanyl-L-asparagine	HMDB
NSC 186899	HMDB

Chemical Formula

C₇H₁₃N₃O₄

Average Molecular Weight

203.198

Monoisotopic Molecular Weight

203.090605911

IUPAC Name

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

Traditional Name

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

CAS Registry Number

31796-57-3

SMILES

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

InChI Identifier

InChI=1S/C7H13N3O4/c1-3(8)6(12)10-4(7(13)14)2-5(9)11/h3-4H,2,8H2,1H3,(H2,9,11)(H,10,12)(H,13,14)/t3-,4-/m0/s1

InChI Key

CCUAQNUWXLYFRA-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
Asparagine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
Fatty acyl
Fatty acid
Fatty amide
Amino acid
Carboxylic acid salt
Secondary carboxylic acid amide
Primary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Primary aliphatic amine
Organic zwitterion
Organic salt
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:73330 )

Ontology

Not Available

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
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)

Equine

Horse (FooDB: FOOD00378)

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)

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	-4.83	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	14.3 g/L	ALOGPS
logP	-3.1	ALOGPS
logP	-4.8	ChemAxon
logS	-1.2	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	135.51 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	45.65 m³·mol⁻¹	ChemAxon
Polarizability	18.69 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]+	147.804	30932474
DeepCCS	[M-H]-	145.409	30932474
DeepCCS	[M-2H]-	178.467	30932474
DeepCCS	[M+Na]+	153.733	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alanylasparagine	C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(O)=O	2744.1	Standard polar	33892256
Alanylasparagine	C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(O)=O	1797.6	Standard non polar	33892256
Alanylasparagine	C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(O)=O	2133.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alanylasparagine,1TMS,isomer #1	C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C	1956.7	Semi standard non polar	33892256
Alanylasparagine,1TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)O	2004.0	Semi standard non polar	33892256
Alanylasparagine,1TMS,isomer #3	C[C@H](N)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O	2035.7	Semi standard non polar	33892256
Alanylasparagine,1TMS,isomer #4	C[C@H](N)C(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C	1969.4	Semi standard non polar	33892256
Alanylasparagine,2TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C	2037.0	Semi standard non polar	33892256
Alanylasparagine,2TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C	2003.4	Standard non polar	33892256
Alanylasparagine,2TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C	3384.4	Standard polar	33892256
Alanylasparagine,2TMS,isomer #2	C[C@H](N)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2046.0	Semi standard non polar	33892256
Alanylasparagine,2TMS,isomer #2	C[C@H](N)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2034.9	Standard non polar	33892256
Alanylasparagine,2TMS,isomer #2	C[C@H](N)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	3685.6	Standard polar	33892256
Alanylasparagine,2TMS,isomer #3	C[C@H](N)C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1986.9	Semi standard non polar	33892256
Alanylasparagine,2TMS,isomer #3	C[C@H](N)C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2002.6	Standard non polar	33892256
Alanylasparagine,2TMS,isomer #3	C[C@H](N)C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3724.1	Standard polar	33892256
Alanylasparagine,2TMS,isomer #4	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O	2092.7	Semi standard non polar	33892256
Alanylasparagine,2TMS,isomer #4	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O	2133.7	Standard non polar	33892256
Alanylasparagine,2TMS,isomer #4	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O	3301.9	Standard polar	33892256
Alanylasparagine,2TMS,isomer #5	C[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2154.0	Semi standard non polar	33892256
Alanylasparagine,2TMS,isomer #5	C[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2079.9	Standard non polar	33892256
Alanylasparagine,2TMS,isomer #5	C[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3595.3	Standard polar	33892256
Alanylasparagine,2TMS,isomer #6	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C	2055.8	Semi standard non polar	33892256
Alanylasparagine,2TMS,isomer #6	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C	2031.0	Standard non polar	33892256
Alanylasparagine,2TMS,isomer #6	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C	3324.9	Standard polar	33892256
Alanylasparagine,2TMS,isomer #7	C[C@H](N)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2026.6	Semi standard non polar	33892256
Alanylasparagine,2TMS,isomer #7	C[C@H](N)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2136.2	Standard non polar	33892256
Alanylasparagine,2TMS,isomer #7	C[C@H](N)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3370.8	Standard polar	33892256
Alanylasparagine,2TMS,isomer #8	C[C@H](N)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2167.9	Semi standard non polar	33892256
Alanylasparagine,2TMS,isomer #8	C[C@H](N)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2134.7	Standard non polar	33892256
Alanylasparagine,2TMS,isomer #8	C[C@H](N)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3894.4	Standard polar	33892256
Alanylasparagine,3TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2146.7	Semi standard non polar	33892256
Alanylasparagine,3TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2114.4	Standard non polar	33892256
Alanylasparagine,3TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2826.1	Standard polar	33892256
Alanylasparagine,3TMS,isomer #10	C[C@H](N)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2096.9	Semi standard non polar	33892256
Alanylasparagine,3TMS,isomer #10	C[C@H](N)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2223.9	Standard non polar	33892256
Alanylasparagine,3TMS,isomer #10	C[C@H](N)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3149.6	Standard polar	33892256
Alanylasparagine,3TMS,isomer #2	C[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2176.4	Semi standard non polar	33892256
Alanylasparagine,3TMS,isomer #2	C[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2133.0	Standard non polar	33892256
Alanylasparagine,3TMS,isomer #2	C[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3169.3	Standard polar	33892256
Alanylasparagine,3TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2063.5	Semi standard non polar	33892256
Alanylasparagine,3TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2072.6	Standard non polar	33892256
Alanylasparagine,3TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3062.3	Standard polar	33892256
Alanylasparagine,3TMS,isomer #4	C[C@H](N)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2039.3	Semi standard non polar	33892256
Alanylasparagine,3TMS,isomer #4	C[C@H](N)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2154.1	Standard non polar	33892256
Alanylasparagine,3TMS,isomer #4	C[C@H](N)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3096.2	Standard polar	33892256
Alanylasparagine,3TMS,isomer #5	C[C@H](N)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2154.2	Semi standard non polar	33892256
Alanylasparagine,3TMS,isomer #5	C[C@H](N)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2122.0	Standard non polar	33892256
Alanylasparagine,3TMS,isomer #5	C[C@H](N)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3414.2	Standard polar	33892256
Alanylasparagine,3TMS,isomer #6	C[C@@H](C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2244.9	Semi standard non polar	33892256
Alanylasparagine,3TMS,isomer #6	C[C@@H](C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2228.1	Standard non polar	33892256
Alanylasparagine,3TMS,isomer #6	C[C@@H](C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2965.7	Standard polar	33892256
Alanylasparagine,3TMS,isomer #7	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2085.9	Semi standard non polar	33892256
Alanylasparagine,3TMS,isomer #7	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2202.1	Standard non polar	33892256
Alanylasparagine,3TMS,isomer #7	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2758.9	Standard polar	33892256
Alanylasparagine,3TMS,isomer #8	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2234.7	Semi standard non polar	33892256
Alanylasparagine,3TMS,isomer #8	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2171.4	Standard non polar	33892256
Alanylasparagine,3TMS,isomer #8	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2945.3	Standard polar	33892256
Alanylasparagine,3TMS,isomer #9	C[C@@H](C(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2180.6	Semi standard non polar	33892256
Alanylasparagine,3TMS,isomer #9	C[C@@H](C(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2154.2	Standard non polar	33892256
Alanylasparagine,3TMS,isomer #9	C[C@@H](C(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3126.0	Standard polar	33892256
Alanylasparagine,4TMS,isomer #1	C[C@@H](C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2248.5	Semi standard non polar	33892256
Alanylasparagine,4TMS,isomer #1	C[C@@H](C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2241.4	Standard non polar	33892256
Alanylasparagine,4TMS,isomer #1	C[C@@H](C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2609.7	Standard polar	33892256
Alanylasparagine,4TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2104.3	Semi standard non polar	33892256
Alanylasparagine,4TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2191.3	Standard non polar	33892256
Alanylasparagine,4TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2474.5	Standard polar	33892256
Alanylasparagine,4TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2224.7	Semi standard non polar	33892256
Alanylasparagine,4TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2196.1	Standard non polar	33892256
Alanylasparagine,4TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2608.6	Standard polar	33892256
Alanylasparagine,4TMS,isomer #4	C[C@@H](C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2209.3	Semi standard non polar	33892256
Alanylasparagine,4TMS,isomer #4	C[C@@H](C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2210.4	Standard non polar	33892256
Alanylasparagine,4TMS,isomer #4	C[C@@H](C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2919.2	Standard polar	33892256
Alanylasparagine,4TMS,isomer #5	C[C@H](N)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2129.0	Semi standard non polar	33892256
Alanylasparagine,4TMS,isomer #5	C[C@H](N)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2261.7	Standard non polar	33892256
Alanylasparagine,4TMS,isomer #5	C[C@H](N)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2944.6	Standard polar	33892256
Alanylasparagine,4TMS,isomer #6	C[C@@H](C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2212.9	Semi standard non polar	33892256
Alanylasparagine,4TMS,isomer #6	C[C@@H](C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2313.3	Standard non polar	33892256
Alanylasparagine,4TMS,isomer #6	C[C@@H](C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2601.5	Standard polar	33892256
Alanylasparagine,4TMS,isomer #7	C[C@@H](C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2381.9	Semi standard non polar	33892256
Alanylasparagine,4TMS,isomer #7	C[C@@H](C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2288.1	Standard non polar	33892256
Alanylasparagine,4TMS,isomer #7	C[C@@H](C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2733.7	Standard polar	33892256
Alanylasparagine,4TMS,isomer #8	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2174.8	Semi standard non polar	33892256
Alanylasparagine,4TMS,isomer #8	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2282.4	Standard non polar	33892256
Alanylasparagine,4TMS,isomer #8	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2582.0	Standard polar	33892256
Alanylasparagine,5TMS,isomer #1	C[C@@H](C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2259.6	Semi standard non polar	33892256
Alanylasparagine,5TMS,isomer #1	C[C@@H](C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2308.7	Standard non polar	33892256
Alanylasparagine,5TMS,isomer #1	C[C@@H](C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2350.7	Standard polar	33892256
Alanylasparagine,5TMS,isomer #2	C[C@@H](C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2389.2	Semi standard non polar	33892256
Alanylasparagine,5TMS,isomer #2	C[C@@H](C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2326.7	Standard non polar	33892256
Alanylasparagine,5TMS,isomer #2	C[C@@H](C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2464.0	Standard polar	33892256
Alanylasparagine,5TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2222.5	Semi standard non polar	33892256
Alanylasparagine,5TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2281.2	Standard non polar	33892256
Alanylasparagine,5TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2340.9	Standard polar	33892256
Alanylasparagine,5TMS,isomer #4	C[C@@H](C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2366.8	Semi standard non polar	33892256
Alanylasparagine,5TMS,isomer #4	C[C@@H](C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2393.7	Standard non polar	33892256
Alanylasparagine,5TMS,isomer #4	C[C@@H](C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2448.9	Standard polar	33892256
Alanylasparagine,6TMS,isomer #1	C[C@@H](C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2439.6	Semi standard non polar	33892256
Alanylasparagine,6TMS,isomer #1	C[C@@H](C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2407.5	Standard non polar	33892256
Alanylasparagine,6TMS,isomer #1	C[C@@H](C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2284.1	Standard polar	33892256
Alanylasparagine,1TBDMS,isomer #1	C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2194.2	Semi standard non polar	33892256
Alanylasparagine,1TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)O	2267.0	Semi standard non polar	33892256
Alanylasparagine,1TBDMS,isomer #3	C[C@H](N)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O	2310.3	Semi standard non polar	33892256
Alanylasparagine,1TBDMS,isomer #4	C[C@H](N)C(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	2254.8	Semi standard non polar	33892256
Alanylasparagine,2TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2497.9	Semi standard non polar	33892256
Alanylasparagine,2TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2404.2	Standard non polar	33892256
Alanylasparagine,2TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	3310.8	Standard polar	33892256
Alanylasparagine,2TBDMS,isomer #2	C[C@H](N)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2510.3	Semi standard non polar	33892256
Alanylasparagine,2TBDMS,isomer #2	C[C@H](N)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2395.3	Standard non polar	33892256
Alanylasparagine,2TBDMS,isomer #2	C[C@H](N)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3512.3	Standard polar	33892256
Alanylasparagine,2TBDMS,isomer #3	C[C@H](N)C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2473.2	Semi standard non polar	33892256
Alanylasparagine,2TBDMS,isomer #3	C[C@H](N)C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2382.9	Standard non polar	33892256
Alanylasparagine,2TBDMS,isomer #3	C[C@H](N)C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3639.3	Standard polar	33892256
Alanylasparagine,2TBDMS,isomer #4	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O	2599.6	Semi standard non polar	33892256
Alanylasparagine,2TBDMS,isomer #4	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O	2472.6	Standard non polar	33892256
Alanylasparagine,2TBDMS,isomer #4	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O	3135.7	Standard polar	33892256
Alanylasparagine,2TBDMS,isomer #5	C[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2638.5	Semi standard non polar	33892256
Alanylasparagine,2TBDMS,isomer #5	C[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2470.0	Standard non polar	33892256
Alanylasparagine,2TBDMS,isomer #5	C[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3403.0	Standard polar	33892256
Alanylasparagine,2TBDMS,isomer #6	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	2538.4	Semi standard non polar	33892256
Alanylasparagine,2TBDMS,isomer #6	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	2417.2	Standard non polar	33892256
Alanylasparagine,2TBDMS,isomer #6	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	3255.9	Standard polar	33892256
Alanylasparagine,2TBDMS,isomer #7	C[C@H](N)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2514.4	Semi standard non polar	33892256
Alanylasparagine,2TBDMS,isomer #7	C[C@H](N)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2457.7	Standard non polar	33892256
Alanylasparagine,2TBDMS,isomer #7	C[C@H](N)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3273.6	Standard polar	33892256
Alanylasparagine,2TBDMS,isomer #8	C[C@H](N)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2629.8	Semi standard non polar	33892256
Alanylasparagine,2TBDMS,isomer #8	C[C@H](N)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2487.0	Standard non polar	33892256
Alanylasparagine,2TBDMS,isomer #8	C[C@H](N)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3609.1	Standard polar	33892256
Alanylasparagine,3TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2805.5	Semi standard non polar	33892256
Alanylasparagine,3TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2653.9	Standard non polar	33892256
Alanylasparagine,3TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2937.0	Standard polar	33892256
Alanylasparagine,3TBDMS,isomer #10	C[C@H](N)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2791.1	Semi standard non polar	33892256
Alanylasparagine,3TBDMS,isomer #10	C[C@H](N)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2738.5	Standard non polar	33892256
Alanylasparagine,3TBDMS,isomer #10	C[C@H](N)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3152.0	Standard polar	33892256
Alanylasparagine,3TBDMS,isomer #2	C[C@@H](C(=O)N[C@@H](CC(N)=O)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	2867.8	Semi standard non polar	33892256
Alanylasparagine,3TBDMS,isomer #2	C[C@@H](C(=O)N[C@@H](CC(N)=O)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	2696.4	Standard non polar	33892256
Alanylasparagine,3TBDMS,isomer #2	C[C@@H](C(=O)N[C@@H](CC(N)=O)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	3166.3	Standard polar	33892256
Alanylasparagine,3TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2757.3	Semi standard non polar	33892256
Alanylasparagine,3TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2654.9	Standard non polar	33892256
Alanylasparagine,3TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3131.4	Standard polar	33892256
Alanylasparagine,3TBDMS,isomer #4	C[C@H](N)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2717.6	Semi standard non polar	33892256
Alanylasparagine,3TBDMS,isomer #4	C[C@H](N)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2672.7	Standard non polar	33892256
Alanylasparagine,3TBDMS,isomer #4	C[C@H](N)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3142.6	Standard polar	33892256
Alanylasparagine,3TBDMS,isomer #5	C[C@H](N)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2809.3	Semi standard non polar	33892256
Alanylasparagine,3TBDMS,isomer #5	C[C@H](N)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2683.9	Standard non polar	33892256
Alanylasparagine,3TBDMS,isomer #5	C[C@H](N)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3296.9	Standard polar	33892256
Alanylasparagine,3TBDMS,isomer #6	C[C@@H](C(=O)N[C@@H](CC(=O)N[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	2941.1	Semi standard non polar	33892256
Alanylasparagine,3TBDMS,isomer #6	C[C@@H](C(=O)N[C@@H](CC(=O)N[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	2736.0	Standard non polar	33892256
Alanylasparagine,3TBDMS,isomer #6	C[C@@H](C(=O)N[C@@H](CC(=O)N[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	3013.5	Standard polar	33892256
Alanylasparagine,3TBDMS,isomer #7	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2809.1	Semi standard non polar	33892256
Alanylasparagine,3TBDMS,isomer #7	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2690.0	Standard non polar	33892256
Alanylasparagine,3TBDMS,isomer #7	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2923.6	Standard polar	33892256
Alanylasparagine,3TBDMS,isomer #8	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2921.1	Semi standard non polar	33892256
Alanylasparagine,3TBDMS,isomer #8	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2726.6	Standard non polar	33892256
Alanylasparagine,3TBDMS,isomer #8	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3005.5	Standard polar	33892256
Alanylasparagine,3TBDMS,isomer #9	C[C@@H](C(=O)N([C@@H](CC(N)=O)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	2871.7	Semi standard non polar	33892256
Alanylasparagine,3TBDMS,isomer #9	C[C@@H](C(=O)N([C@@H](CC(N)=O)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	2707.7	Standard non polar	33892256
Alanylasparagine,3TBDMS,isomer #9	C[C@@H](C(=O)N([C@@H](CC(N)=O)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	3149.0	Standard polar	33892256
Alanylasparagine,4TBDMS,isomer #1	C[C@@H](C(=O)N[C@@H](CC(=O)N[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	3156.9	Semi standard non polar	33892256
Alanylasparagine,4TBDMS,isomer #1	C[C@@H](C(=O)N[C@@H](CC(=O)N[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	2913.0	Standard non polar	33892256
Alanylasparagine,4TBDMS,isomer #1	C[C@@H](C(=O)N[C@@H](CC(=O)N[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	2912.0	Standard polar	33892256
Alanylasparagine,4TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2994.2	Semi standard non polar	33892256
Alanylasparagine,4TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2864.8	Standard non polar	33892256
Alanylasparagine,4TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2865.7	Standard polar	33892256
Alanylasparagine,4TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3093.9	Semi standard non polar	33892256
Alanylasparagine,4TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2899.4	Standard non polar	33892256
Alanylasparagine,4TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2917.1	Standard polar	33892256
Alanylasparagine,4TBDMS,isomer #4	C[C@@H](C(=O)N([C@@H](CC(N)=O)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	3102.3	Semi standard non polar	33892256
Alanylasparagine,4TBDMS,isomer #4	C[C@@H](C(=O)N([C@@H](CC(N)=O)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	2924.2	Standard non polar	33892256
Alanylasparagine,4TBDMS,isomer #4	C[C@@H](C(=O)N([C@@H](CC(N)=O)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	3098.3	Standard polar	33892256
Alanylasparagine,4TBDMS,isomer #5	C[C@H](N)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3010.8	Semi standard non polar	33892256
Alanylasparagine,4TBDMS,isomer #5	C[C@H](N)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2943.6	Standard non polar	33892256
Alanylasparagine,4TBDMS,isomer #5	C[C@H](N)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3107.7	Standard polar	33892256
Alanylasparagine,4TBDMS,isomer #6	C[C@@H](C(=O)N([C@@H](CC(=O)N[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	3123.4	Semi standard non polar	33892256
Alanylasparagine,4TBDMS,isomer #6	C[C@@H](C(=O)N([C@@H](CC(=O)N[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	2949.7	Standard non polar	33892256
Alanylasparagine,4TBDMS,isomer #6	C[C@@H](C(=O)N([C@@H](CC(=O)N[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	2913.5	Standard polar	33892256
Alanylasparagine,4TBDMS,isomer #7	C[C@@H](C(=O)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[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	3233.5	Semi standard non polar	33892256
Alanylasparagine,4TBDMS,isomer #7	C[C@@H](C(=O)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[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	2985.5	Standard non polar	33892256
Alanylasparagine,4TBDMS,isomer #7	C[C@@H](C(=O)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[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	2972.8	Standard polar	33892256
Alanylasparagine,4TBDMS,isomer #8	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3093.3	Semi standard non polar	33892256
Alanylasparagine,4TBDMS,isomer #8	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2932.2	Standard non polar	33892256
Alanylasparagine,4TBDMS,isomer #8	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2908.5	Standard polar	33892256
Alanylasparagine,5TBDMS,isomer #1	C[C@@H](C(=O)N([C@@H](CC(=O)N[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	3325.9	Semi standard non polar	33892256
Alanylasparagine,5TBDMS,isomer #1	C[C@@H](C(=O)N([C@@H](CC(=O)N[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	3125.9	Standard non polar	33892256
Alanylasparagine,5TBDMS,isomer #1	C[C@@H](C(=O)N([C@@H](CC(=O)N[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	2853.0	Standard polar	33892256
Alanylasparagine,5TBDMS,isomer #2	C[C@@H](C(=O)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[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	3448.3	Semi standard non polar	33892256
Alanylasparagine,5TBDMS,isomer #2	C[C@@H](C(=O)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[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	3149.0	Standard non polar	33892256
Alanylasparagine,5TBDMS,isomer #2	C[C@@H](C(=O)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[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	2877.8	Standard polar	33892256
Alanylasparagine,5TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3277.5	Semi standard non polar	33892256
Alanylasparagine,5TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3110.5	Standard non polar	33892256
Alanylasparagine,5TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2851.7	Standard polar	33892256
Alanylasparagine,5TBDMS,isomer #4	C[C@@H](C(=O)N([C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[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	3414.7	Semi standard non polar	33892256
Alanylasparagine,5TBDMS,isomer #4	C[C@@H](C(=O)N([C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[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	3191.0	Standard non polar	33892256
Alanylasparagine,5TBDMS,isomer #4	C[C@@H](C(=O)N([C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[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	2874.6	Standard polar	33892256
Alanylasparagine,6TBDMS,isomer #1	C[C@@H](C(=O)N([C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[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	3615.7	Semi standard non polar	33892256
Alanylasparagine,6TBDMS,isomer #1	C[C@@H](C(=O)N([C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[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	3381.4	Standard non polar	33892256
Alanylasparagine,6TBDMS,isomer #1	C[C@@H](C(=O)N([C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[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	2885.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alanylasparagine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alanylasparagine 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 - Alanylasparagine 10V, Positive-QTOF	splash10-0f79-3920000000-4d43bf067b543e13785c	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylasparagine 20V, Positive-QTOF	splash10-0006-9400000000-80c534e120ce6c200e8b	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylasparagine 40V, Positive-QTOF	splash10-007c-9100000000-e62bb7a7e61989f73a3d	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylasparagine 10V, Negative-QTOF	splash10-0udi-0890000000-9b671416b9dea53defb2	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylasparagine 20V, Negative-QTOF	splash10-0016-9810000000-f3c0acc7df80e7b94dbc	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylasparagine 40V, Negative-QTOF	splash10-0006-9100000000-95af5b0b64aa5062a95f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylasparagine 10V, Positive-QTOF	splash10-0uei-0950000000-8fad5e4af0cc3d011438	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylasparagine 20V, Positive-QTOF	splash10-014i-0900000000-327f696c045f3cb7fcf9	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylasparagine 40V, Positive-QTOF	splash10-0076-9000000000-ace3e873af3f5bc52cde	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylasparagine 10V, Negative-QTOF	splash10-0udi-2890000000-5979f41c73fa8dabc232	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylasparagine 20V, Negative-QTOF	splash10-01q0-9800000000-0f05ad2761b52227860e	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylasparagine 40V, Negative-QTOF	splash10-0006-9000000000-adfe446b6f9295a2dc30	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB111742

KNApSAcK ID

Not Available

Chemspider ID

1266337

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1549440

PDB ID

Not Available

ChEBI ID

73330

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 Alanylasparagine (HMDB0028682)

MOL for HMDB0028682 (Alanylasparagine)

3D MOL for HMDB0028682 (Alanylasparagine)

3D SDF for HMDB0028682 (Alanylasparagine)

3D-SDF for HMDB0028682 (Alanylasparagine)

PDB for HMDB0028682 (Alanylasparagine)

3D PDB for HMDB0028682 (Alanylasparagine)

SMILES for HMDB0028682 (Alanylasparagine)

INCHI for HMDB0028682 (Alanylasparagine)

Structure for HMDB0028682 (Alanylasparagine)

3D Structure for HMDB0028682 (Alanylasparagine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra