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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:15 UTC

Update Date

2021-09-14 15:41:22 UTC

HMDB ID

HMDB0028724

Secondary Accession Numbers

HMDB28724

Metabolite Identification

Common Name

Asparaginylalanine

Description

Asparaginylalanine, also known as N-a dipeptide or asn-ala, 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. Asparaginylalanine 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 asparaginylalanine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Asparaginylalanine.

Structure

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


  Mrv1652304062013252D          

 14 13  0  0  0  0            999 V2000
 2499.5605 2499.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.8458 2499.7653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.1309 2499.3537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2497.4159 2499.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.6990 2499.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.4159 2500.5908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.1309 2498.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.2753 2499.7653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.9901 2499.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7052 2499.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.4199 2499.3537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7052 2500.5908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.2753 2500.5908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5605 2498.5281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028724

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
SJUXYGVRSGTPMC-IMJSIDKUSA-N

> <FORMULA>
C7H13N3O4

> <MOLECULAR_WEIGHT>
203.198

> <EXACT_MASS>
203.090605911

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.125342515684753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]propanoic acid

> <ALOGPS_LOGP>
-3.17

> <JCHEM_LOGP>
-4.828478655844413

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.548963964678823

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4868674197637746

> <JCHEM_PKA_STRONGEST_BASIC>
7.346764706351313

> <JCHEM_POLAR_SURFACE_AREA>
135.51

> <JCHEM_REFRACTIVITY>
45.652300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]propanoic 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    4665.8464665.460   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4664.5124666.229   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4663.1784665.460   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    4661.8434666.229   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    4660.5054665.460   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    4661.8434667.769   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    4663.1784663.919   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    4667.1814666.229   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    4668.5154665.460   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    4669.8504666.229   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0    4671.1844665.460   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0    4669.8504667.769   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0    4667.1814667.769   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0    4665.8464663.919   0.000  0.00  0.00           O+0
CONECT    1    2    8   14                                                  
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   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8                                                            
CONECT   14    1                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0028724
HETATM    1  C1  UNL     1      -2.937  -1.229  -0.555  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.448   0.037   0.128  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.085  -0.072   0.564  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.033   0.748   0.134  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.263   1.660  -0.695  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.345   0.576   0.626  1.00  0.00           C  
HETATM    7  N2  UNL     1       1.394  -0.525   1.569  1.00  0.00           N  
HETATM    8  C5  UNL     1       2.326   0.337  -0.505  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.685   0.171   0.032  1.00  0.00           C  
HETATM   10  N3  UNL     1       4.793  -0.067  -0.837  1.00  0.00           N  
HETATM   11  O2  UNL     1       3.884   0.237   1.255  1.00  0.00           O  
HETATM   12  C7  UNL     1      -3.385   0.330   1.229  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.940   0.452   2.395  1.00  0.00           O  
HETATM   14  O4  UNL     1      -4.730   0.469   1.001  1.00  0.00           O  
HETATM   15  H1  UNL     1      -3.576  -0.984  -1.421  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.062  -1.810  -0.867  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.566  -1.830   0.151  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.531   0.884  -0.609  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.881  -0.839   1.264  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.705   1.475   1.191  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.750  -0.301   2.359  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.071  -1.398   1.108  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.011  -0.529  -1.101  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.280   1.246  -1.150  1.00  0.00           H  
HETATM   25  H11 UNL     1       5.165  -1.020  -0.961  1.00  0.00           H  
HETATM   26  H12 UNL     1       5.206   0.752  -1.334  1.00  0.00           H  
HETATM   27  H13 UNL     1      -5.179   1.231   0.536  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   12   18
CONECT    3    4   19
CONECT    4    5    5    6
CONECT    6    7    8   20
CONECT    7   21   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
(2S)-2-{[(2S)-2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}propanoate	HMDB
Asn-ala	HMDB
Asparagine alanine dipeptide	HMDB
Asparagine-alanine dipeptide	HMDB
Asparaginyl-alanine	HMDB
L-Asn-L-ala	HMDB
L-Asparaginyl-L-alanine	HMDB
N-a Dipeptide	HMDB
N-Asparaginylalanine	HMDB
N-L-Asparaginyl-L-alanine	HMDB
NA dipeptide	HMDB

Chemical Formula

C₇H₁₃N₃O₄

Average Molecular Weight

203.198

Monoisotopic Molecular Weight

203.090605911

IUPAC Name

(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]propanoic acid

Traditional Name

(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]propanoic acid

CAS Registry Number

20917-57-1

SMILES

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

InChI Identifier

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

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0028724)

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	-4.83	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	13.4 g/L	ALOGPS
logP	-3.2	ALOGPS
logP	-4.8	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	3.49	ChemAxon
pKa (Strongest Basic)	7.35	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	19.13 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]+	149.984	30932474
DeepCCS	[M-H]-	147.626	30932474
DeepCCS	[M-2H]-	180.581	30932474
DeepCCS	[M+Na]+	156.077	30932474

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.	1.31 minutes	32390414
Predicted by Siyang on May 30, 2022	9.5564 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.14 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	390.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	467.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	272.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	42.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	163.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	58.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	292.8 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	228.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	866.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	569.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	40.9 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	687.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	186.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	257.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	630.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	640.6 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	394.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Asparaginylalanine	C[C@H](NC(=O)[C@@H](N)CC(N)=O)C(O)=O	2713.0	Standard polar	33892256
Asparaginylalanine	C[C@H](NC(=O)[C@@H](N)CC(N)=O)C(O)=O	1790.6	Standard non polar	33892256
Asparaginylalanine	C[C@H](NC(=O)[C@@H](N)CC(N)=O)C(O)=O	2214.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Asparaginylalanine,1TMS,isomer #1	C[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)O[Si](C)(C)C	1969.4	Semi standard non polar	33892256
Asparaginylalanine,1TMS,isomer #2	C[C@H](NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C)C(=O)O	1993.3	Semi standard non polar	33892256
Asparaginylalanine,1TMS,isomer #3	C[C@H](NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)C(=O)O	2035.3	Semi standard non polar	33892256
Asparaginylalanine,1TMS,isomer #4	C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C	1984.0	Semi standard non polar	33892256
Asparaginylalanine,2TMS,isomer #1	C[C@H](NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2039.2	Semi standard non polar	33892256
Asparaginylalanine,2TMS,isomer #1	C[C@H](NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1991.3	Standard non polar	33892256
Asparaginylalanine,2TMS,isomer #2	C[C@H](NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2055.9	Semi standard non polar	33892256
Asparaginylalanine,2TMS,isomer #2	C[C@H](NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2065.8	Standard non polar	33892256
Asparaginylalanine,2TMS,isomer #3	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C	1978.6	Semi standard non polar	33892256
Asparaginylalanine,2TMS,isomer #3	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C	1997.7	Standard non polar	33892256
Asparaginylalanine,2TMS,isomer #4	C[C@H](NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2081.3	Semi standard non polar	33892256
Asparaginylalanine,2TMS,isomer #4	C[C@H](NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2107.0	Standard non polar	33892256
Asparaginylalanine,2TMS,isomer #5	C[C@@H](C(=O)O)N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C	2037.0	Semi standard non polar	33892256
Asparaginylalanine,2TMS,isomer #5	C[C@@H](C(=O)O)N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C	1999.7	Standard non polar	33892256
Asparaginylalanine,2TMS,isomer #6	C[C@H](NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2130.3	Semi standard non polar	33892256
Asparaginylalanine,2TMS,isomer #6	C[C@H](NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2076.6	Standard non polar	33892256
Asparaginylalanine,2TMS,isomer #7	C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C	2038.5	Semi standard non polar	33892256
Asparaginylalanine,2TMS,isomer #7	C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C	2094.5	Standard non polar	33892256
Asparaginylalanine,2TMS,isomer #8	C[C@H](NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2148.6	Semi standard non polar	33892256
Asparaginylalanine,2TMS,isomer #8	C[C@H](NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2082.1	Standard non polar	33892256
Asparaginylalanine,3TMS,isomer #1	C[C@H](NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2139.9	Semi standard non polar	33892256
Asparaginylalanine,3TMS,isomer #1	C[C@H](NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2128.3	Standard non polar	33892256
Asparaginylalanine,3TMS,isomer #10	C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2128.2	Semi standard non polar	33892256
Asparaginylalanine,3TMS,isomer #10	C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2178.0	Standard non polar	33892256
Asparaginylalanine,3TMS,isomer #2	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C	2042.3	Semi standard non polar	33892256
Asparaginylalanine,3TMS,isomer #2	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C	2066.9	Standard non polar	33892256
Asparaginylalanine,3TMS,isomer #3	C[C@H](NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2169.3	Semi standard non polar	33892256
Asparaginylalanine,3TMS,isomer #3	C[C@H](NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2119.5	Standard non polar	33892256
Asparaginylalanine,3TMS,isomer #4	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C	2048.4	Semi standard non polar	33892256
Asparaginylalanine,3TMS,isomer #4	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C	2140.9	Standard non polar	33892256
Asparaginylalanine,3TMS,isomer #5	C[C@H](NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2154.5	Semi standard non polar	33892256
Asparaginylalanine,3TMS,isomer #5	C[C@H](NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2114.1	Standard non polar	33892256
Asparaginylalanine,3TMS,isomer #6	C[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2087.1	Semi standard non polar	33892256
Asparaginylalanine,3TMS,isomer #6	C[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2165.9	Standard non polar	33892256
Asparaginylalanine,3TMS,isomer #7	C[C@H](NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2177.0	Semi standard non polar	33892256
Asparaginylalanine,3TMS,isomer #7	C[C@H](NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2139.3	Standard non polar	33892256
Asparaginylalanine,3TMS,isomer #8	C[C@H](NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2209.0	Semi standard non polar	33892256
Asparaginylalanine,3TMS,isomer #8	C[C@H](NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2206.2	Standard non polar	33892256
Asparaginylalanine,3TMS,isomer #9	C[C@@H](C(=O)O)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2170.8	Semi standard non polar	33892256
Asparaginylalanine,3TMS,isomer #9	C[C@@H](C(=O)O)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2135.4	Standard non polar	33892256
Asparaginylalanine,4TMS,isomer #1	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2099.8	Semi standard non polar	33892256
Asparaginylalanine,4TMS,isomer #1	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2190.5	Standard non polar	33892256
Asparaginylalanine,4TMS,isomer #2	C[C@H](NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2193.6	Semi standard non polar	33892256
Asparaginylalanine,4TMS,isomer #2	C[C@H](NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2193.3	Standard non polar	33892256
Asparaginylalanine,4TMS,isomer #3	C[C@H](NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2213.5	Semi standard non polar	33892256
Asparaginylalanine,4TMS,isomer #3	C[C@H](NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2243.2	Standard non polar	33892256
Asparaginylalanine,4TMS,isomer #4	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2211.6	Semi standard non polar	33892256
Asparaginylalanine,4TMS,isomer #4	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2195.1	Standard non polar	33892256
Asparaginylalanine,4TMS,isomer #5	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2145.7	Semi standard non polar	33892256
Asparaginylalanine,4TMS,isomer #5	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2234.4	Standard non polar	33892256
Asparaginylalanine,4TMS,isomer #6	C[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2184.2	Semi standard non polar	33892256
Asparaginylalanine,4TMS,isomer #6	C[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2248.8	Standard non polar	33892256
Asparaginylalanine,4TMS,isomer #7	C[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2218.8	Semi standard non polar	33892256
Asparaginylalanine,4TMS,isomer #7	C[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2283.7	Standard non polar	33892256
Asparaginylalanine,4TMS,isomer #8	C[C@H](NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2323.9	Semi standard non polar	33892256
Asparaginylalanine,4TMS,isomer #8	C[C@H](NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2265.0	Standard non polar	33892256
Asparaginylalanine,5TMS,isomer #1	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2218.2	Semi standard non polar	33892256
Asparaginylalanine,5TMS,isomer #1	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2274.8	Standard non polar	33892256
Asparaginylalanine,5TMS,isomer #2	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2256.7	Semi standard non polar	33892256
Asparaginylalanine,5TMS,isomer #2	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2300.7	Standard non polar	33892256
Asparaginylalanine,5TMS,isomer #3	C[C@H](NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2349.7	Semi standard non polar	33892256
Asparaginylalanine,5TMS,isomer #3	C[C@H](NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2317.4	Standard non polar	33892256
Asparaginylalanine,5TMS,isomer #4	C[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2359.0	Semi standard non polar	33892256
Asparaginylalanine,5TMS,isomer #4	C[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2366.5	Standard non polar	33892256
Asparaginylalanine,6TMS,isomer #1	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2438.7	Semi standard non polar	33892256
Asparaginylalanine,6TMS,isomer #1	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2397.0	Standard non polar	33892256
Asparaginylalanine,1TBDMS,isomer #1	C[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2209.8	Semi standard non polar	33892256
Asparaginylalanine,1TBDMS,isomer #2	C[C@H](NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C(C)(C)C)C(=O)O	2241.1	Semi standard non polar	33892256
Asparaginylalanine,1TBDMS,isomer #3	C[C@H](NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O	2314.2	Semi standard non polar	33892256
Asparaginylalanine,1TBDMS,isomer #4	C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C	2249.9	Semi standard non polar	33892256
Asparaginylalanine,2TBDMS,isomer #1	C[C@H](NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2488.6	Semi standard non polar	33892256
Asparaginylalanine,2TBDMS,isomer #1	C[C@H](NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2398.0	Standard non polar	33892256
Asparaginylalanine,2TBDMS,isomer #2	C[C@H](NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2508.8	Semi standard non polar	33892256
Asparaginylalanine,2TBDMS,isomer #2	C[C@H](NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2443.2	Standard non polar	33892256
Asparaginylalanine,2TBDMS,isomer #3	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C	2463.2	Semi standard non polar	33892256
Asparaginylalanine,2TBDMS,isomer #3	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C	2393.4	Standard non polar	33892256
Asparaginylalanine,2TBDMS,isomer #4	C[C@H](NC(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2547.2	Semi standard non polar	33892256
Asparaginylalanine,2TBDMS,isomer #4	C[C@H](NC(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2452.0	Standard non polar	33892256
Asparaginylalanine,2TBDMS,isomer #5	C[C@@H](C(=O)O)N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2515.3	Semi standard non polar	33892256
Asparaginylalanine,2TBDMS,isomer #5	C[C@@H](C(=O)O)N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2401.9	Standard non polar	33892256
Asparaginylalanine,2TBDMS,isomer #6	C[C@H](NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2600.6	Semi standard non polar	33892256
Asparaginylalanine,2TBDMS,isomer #6	C[C@H](NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2459.8	Standard non polar	33892256
Asparaginylalanine,2TBDMS,isomer #7	C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2516.5	Semi standard non polar	33892256
Asparaginylalanine,2TBDMS,isomer #7	C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2462.7	Standard non polar	33892256
Asparaginylalanine,2TBDMS,isomer #8	C[C@H](NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2597.5	Semi standard non polar	33892256
Asparaginylalanine,2TBDMS,isomer #8	C[C@H](NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2459.2	Standard non polar	33892256
Asparaginylalanine,3TBDMS,isomer #1	C[C@H](NC(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2777.3	Semi standard non polar	33892256
Asparaginylalanine,3TBDMS,isomer #1	C[C@H](NC(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2664.7	Standard non polar	33892256
Asparaginylalanine,3TBDMS,isomer #10	C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2806.2	Semi standard non polar	33892256
Asparaginylalanine,3TBDMS,isomer #10	C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2728.1	Standard non polar	33892256
Asparaginylalanine,3TBDMS,isomer #2	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2728.3	Semi standard non polar	33892256
Asparaginylalanine,3TBDMS,isomer #2	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2653.1	Standard non polar	33892256
Asparaginylalanine,3TBDMS,isomer #3	C[C@H](NC(=O)[C@H](CC(N)=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	2847.7	Semi standard non polar	33892256
Asparaginylalanine,3TBDMS,isomer #3	C[C@H](NC(=O)[C@H](CC(N)=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	2677.7	Standard non polar	33892256
Asparaginylalanine,3TBDMS,isomer #4	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2713.0	Semi standard non polar	33892256
Asparaginylalanine,3TBDMS,isomer #4	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2697.4	Standard non polar	33892256
Asparaginylalanine,3TBDMS,isomer #5	C[C@H](NC(=O)[C@@H](N)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	2805.0	Semi standard non polar	33892256
Asparaginylalanine,3TBDMS,isomer #5	C[C@H](NC(=O)[C@@H](N)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	2692.4	Standard non polar	33892256
Asparaginylalanine,3TBDMS,isomer #6	C[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2782.7	Semi standard non polar	33892256
Asparaginylalanine,3TBDMS,isomer #6	C[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2672.3	Standard non polar	33892256
Asparaginylalanine,3TBDMS,isomer #7	C[C@H](NC(=O)[C@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2845.4	Semi standard non polar	33892256
Asparaginylalanine,3TBDMS,isomer #7	C[C@H](NC(=O)[C@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2702.8	Standard non polar	33892256
Asparaginylalanine,3TBDMS,isomer #8	C[C@H](NC(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2891.4	Semi standard non polar	33892256
Asparaginylalanine,3TBDMS,isomer #8	C[C@H](NC(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2716.5	Standard non polar	33892256
Asparaginylalanine,3TBDMS,isomer #9	C[C@@H](C(=O)O)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2852.3	Semi standard non polar	33892256
Asparaginylalanine,3TBDMS,isomer #9	C[C@@H](C(=O)O)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2698.4	Standard non polar	33892256
Asparaginylalanine,4TBDMS,isomer #1	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2964.2	Semi standard non polar	33892256
Asparaginylalanine,4TBDMS,isomer #1	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2865.1	Standard non polar	33892256
Asparaginylalanine,4TBDMS,isomer #2	C[C@H](NC(=O)[C@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3054.3	Semi standard non polar	33892256
Asparaginylalanine,4TBDMS,isomer #2	C[C@H](NC(=O)[C@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2898.6	Standard non polar	33892256
Asparaginylalanine,4TBDMS,isomer #3	C[C@H](NC(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)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	3129.8	Semi standard non polar	33892256
Asparaginylalanine,4TBDMS,isomer #3	C[C@H](NC(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)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	2916.2	Standard non polar	33892256
Asparaginylalanine,4TBDMS,isomer #4	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3083.6	Semi standard non polar	33892256
Asparaginylalanine,4TBDMS,isomer #4	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2908.1	Standard non polar	33892256
Asparaginylalanine,4TBDMS,isomer #5	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3024.1	Semi standard non polar	33892256
Asparaginylalanine,4TBDMS,isomer #5	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2935.9	Standard non polar	33892256
Asparaginylalanine,4TBDMS,isomer #6	C[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)N([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	3073.5	Semi standard non polar	33892256
Asparaginylalanine,4TBDMS,isomer #6	C[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)N([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	2921.8	Standard non polar	33892256
Asparaginylalanine,4TBDMS,isomer #7	C[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3103.5	Semi standard non polar	33892256
Asparaginylalanine,4TBDMS,isomer #7	C[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2932.2	Standard non polar	33892256
Asparaginylalanine,4TBDMS,isomer #8	C[C@H](NC(=O)[C@H](CC(=O)N([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)C(=O)O	3182.7	Semi standard non polar	33892256
Asparaginylalanine,4TBDMS,isomer #8	C[C@H](NC(=O)[C@H](CC(=O)N([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)C(=O)O	2966.2	Standard non polar	33892256
Asparaginylalanine,5TBDMS,isomer #1	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC(=O)N([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	3265.6	Semi standard non polar	33892256
Asparaginylalanine,5TBDMS,isomer #1	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC(=O)N([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	3112.0	Standard non polar	33892256
Asparaginylalanine,5TBDMS,isomer #2	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3310.7	Semi standard non polar	33892256
Asparaginylalanine,5TBDMS,isomer #2	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3120.2	Standard non polar	33892256
Asparaginylalanine,5TBDMS,isomer #3	C[C@H](NC(=O)[C@H](CC(=O)N([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)C(=O)O[Si](C)(C)C(C)(C)C	3406.1	Semi standard non polar	33892256
Asparaginylalanine,5TBDMS,isomer #3	C[C@H](NC(=O)[C@H](CC(=O)N([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)C(=O)O[Si](C)(C)C(C)(C)C	3148.6	Standard non polar	33892256
Asparaginylalanine,5TBDMS,isomer #4	C[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)N([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)[Si](C)(C)C(C)(C)C	3401.8	Semi standard non polar	33892256
Asparaginylalanine,5TBDMS,isomer #4	C[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)N([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)[Si](C)(C)C(C)(C)C	3182.5	Standard non polar	33892256
Asparaginylalanine,6TBDMS,isomer #1	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC(=O)N([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)[Si](C)(C)C(C)(C)C	3593.8	Semi standard non polar	33892256
Asparaginylalanine,6TBDMS,isomer #1	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC(=O)N([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)[Si](C)(C)C(C)(C)C	3377.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Asparaginylalanine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparaginylalanine 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 - Asparaginylalanine 10V, Positive-QTOF	splash10-000i-3920000000-ae45249a146ece659b29	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylalanine 20V, Positive-QTOF	splash10-0076-9400000000-0e9da53bc0e0f687f5d4	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylalanine 40V, Positive-QTOF	splash10-006x-9000000000-62904b48f4238ef32aaa	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylalanine 10V, Negative-QTOF	splash10-0udi-1790000000-ccaaf68b7059737e398e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylalanine 20V, Negative-QTOF	splash10-000f-9610000000-e16e53f6baa18162f086	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylalanine 40V, Negative-QTOF	splash10-0006-9100000000-d6dadaaf9f97ef507812	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylalanine 10V, Positive-QTOF	splash10-0f7c-9740000000-de66a93479c057a0e268	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylalanine 20V, Positive-QTOF	splash10-00du-9200000000-11e06ac80419f07099ba	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylalanine 40V, Positive-QTOF	splash10-006y-9200000000-345fb3466ef48dff8436	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylalanine 10V, Negative-QTOF	splash10-0udi-0690000000-f7ef9abcab01de26e578	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylalanine 20V, Negative-QTOF	splash10-000l-9400000000-5f0f634f89bd710a0d42	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylalanine 40V, Negative-QTOF	splash10-0006-9000000000-8dfaba6c3b241aa41da3	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)	2021-09-29	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

FDB111781

KNApSAcK ID

Not Available

Chemspider ID

8118067

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9942455

PDB ID

Not Available

ChEBI ID

Not Available

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

Muhlradt PF, Meyer H, Jansen R: Identification of S-(2,3-dihydroxypropyl)cystein in a macrophage-activating lipopeptide from Mycoplasma fermentans. Biochemistry. 1996 Jun 18;35(24):7781-6. [PubMed:8672478 ]

Showing metabocard for Asparaginylalanine (HMDB0028724)

MOL for HMDB0028724 (Asparaginylalanine)

3D MOL for HMDB0028724 (Asparaginylalanine)

3D SDF for HMDB0028724 (Asparaginylalanine)

3D-SDF for HMDB0028724 (Asparaginylalanine)

PDB for HMDB0028724 (Asparaginylalanine)

3D PDB for HMDB0028724 (Asparaginylalanine)

SMILES for HMDB0028724 (Asparaginylalanine)

INCHI for HMDB0028724 (Asparaginylalanine)

Structure for HMDB0028724 (Asparaginylalanine)

3D Structure for HMDB0028724 (Asparaginylalanine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra