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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:16 UTC

Update Date

2023-02-21 17:18:35 UTC

HMDB ID

HMDB0028731

Secondary Accession Numbers

HMDB28731

Metabolite Identification

Common Name

Asparaginylglycine

Description

Asparaginylglycine, also known as L-asn-gly or NG, 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. Asparaginylglycine 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 asparaginylglycine a potential biomarker for the consumption of these foods. Asparaginylglycine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on Asparaginylglycine.

Structure

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


  Mrv1652304062013262D          

 13 12  0  0  0  0            999 V2000
 2500.2753 2499.7653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 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  0  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
 2499.5605 2498.5281    0.0000 O   0  0  0  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
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  1  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  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>
HMDB0028731

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H11N3O4/c7-3(1-4(8)10)6(13)9-2-5(11)12/h3H,1-2,7H2,(H2,8,10)(H,9,13)(H,11,12)/t3-/m0/s1

> <INCHI_KEY>
KLKHFFMNGWULBN-VKHMYHEASA-N

> <FORMULA>
C6H11N3O4

> <MOLECULAR_WEIGHT>
189.171

> <EXACT_MASS>
189.074955846

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.257594134364155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.37

> <JCHEM_LOGP>
-5.397239611697938

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.036769938212988

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.429800945039131

> <JCHEM_PKA_STRONGEST_BASIC>
7.347071219264442

> <JCHEM_POLAR_SURFACE_AREA>
135.51000000000002

> <JCHEM_REFRACTIVITY>
41.1584

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S)-2-amino-3-carbamoylpropanamido]acetic 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    4667.1814666.229   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    4665.8464665.460   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0    4664.5124666.229   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0    4663.1784665.460   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    4661.8434666.229   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    4660.5054665.460   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    4661.8434667.769   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    4665.8464663.919   0.000  0.00  0.00           O+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
CONECT    1    2    9   13                                                  
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    2                                                            
CONECT    9    1   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    1                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Asn-gly	ChEBI
N-G	ChEBI
NG	ChEBI
Asn-gly	HMDB
Asparagine glycine dipeptide	HMDB
Asparagine-glycine dipeptide	HMDB
Asparaginyl-glycine	HMDB
L-Asparaginylglycine	HMDB
N-Asparaginylglycine	HMDB
N-g Dipeptide	HMDB
N-L-Asparaginylglycine	HMDB
NG Dipeptide	HMDB

Chemical Formula

C₆H₁₁N₃O₄

Average Molecular Weight

189.171

Monoisotopic Molecular Weight

189.074955846

IUPAC Name

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

Traditional Name

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

CAS Registry Number

67576-72-1

SMILES

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

InChI Identifier

InChI=1S/C6H11N3O4/c7-3(1-4(8)10)6(13)9-2-5(11)12/h3H,1-2,7H2,(H2,8,10)(H,9,13)(H,11,12)/t3-/m0/s1

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:73422 )

Ontology

Not Available

Endogenous (HMDB: HMDB0028731)

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	-5.4	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	18.1 g/L	ALOGPS
logP	-3.4	ALOGPS
logP	-5.4	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	3.43	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	41.16 m³·mol⁻¹	ChemAxon
Polarizability	17.26 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]+	137.904	30932474
DeepCCS	[M-H]-	135.156	30932474
DeepCCS	[M-2H]-	171.078	30932474
DeepCCS	[M+Na]+	145.913	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.	1.2 minutes	32390414
Predicted by Siyang on May 30, 2022	8.7844 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.22 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	375.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	417.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	269.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	43.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	64.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	281.8 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	225.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	898.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	538.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	39.7 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	692.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	193.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	266.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	678.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	620.7 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	352.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Asparaginylglycine	N[C@@H](CC(N)=O)C(=O)NCC(O)=O	2645.6	Standard polar	33892256
Asparaginylglycine	N[C@@H](CC(N)=O)C(=O)NCC(O)=O	1733.1	Standard non polar	33892256
Asparaginylglycine	N[C@@H](CC(N)=O)C(=O)NCC(O)=O	2254.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Asparaginylglycine,1TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)[C@@H](N)CC(N)=O	1981.1	Semi standard non polar	33892256
Asparaginylglycine,1TMS,isomer #2	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)NCC(=O)O	2016.3	Semi standard non polar	33892256
Asparaginylglycine,1TMS,isomer #3	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)NCC(=O)O	2045.5	Semi standard non polar	33892256
Asparaginylglycine,1TMS,isomer #4	C[Si](C)(C)N(CC(=O)O)C(=O)[C@@H](N)CC(N)=O	2008.5	Semi standard non polar	33892256
Asparaginylglycine,2TMS,isomer #1	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)NCC(=O)O[Si](C)(C)C	2087.1	Semi standard non polar	33892256
Asparaginylglycine,2TMS,isomer #1	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)NCC(=O)O[Si](C)(C)C	2028.5	Standard non polar	33892256
Asparaginylglycine,2TMS,isomer #2	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)NCC(=O)O[Si](C)(C)C	2093.1	Semi standard non polar	33892256
Asparaginylglycine,2TMS,isomer #2	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)NCC(=O)O[Si](C)(C)C	2094.1	Standard non polar	33892256
Asparaginylglycine,2TMS,isomer #3	C[Si](C)(C)OC(=O)CN(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C	2030.3	Semi standard non polar	33892256
Asparaginylglycine,2TMS,isomer #3	C[Si](C)(C)OC(=O)CN(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C	2028.9	Standard non polar	33892256
Asparaginylglycine,2TMS,isomer #4	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O	2115.1	Semi standard non polar	33892256
Asparaginylglycine,2TMS,isomer #4	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O	2099.1	Standard non polar	33892256
Asparaginylglycine,2TMS,isomer #5	C[Si](C)(C)N([C@@H](CC(N)=O)C(=O)NCC(=O)O)[Si](C)(C)C	2150.3	Semi standard non polar	33892256
Asparaginylglycine,2TMS,isomer #5	C[Si](C)(C)N([C@@H](CC(N)=O)C(=O)NCC(=O)O)[Si](C)(C)C	2067.3	Standard non polar	33892256
Asparaginylglycine,2TMS,isomer #6	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N(CC(=O)O)[Si](C)(C)C	2079.5	Semi standard non polar	33892256
Asparaginylglycine,2TMS,isomer #6	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N(CC(=O)O)[Si](C)(C)C	2032.9	Standard non polar	33892256
Asparaginylglycine,2TMS,isomer #7	C[Si](C)(C)N(C(=O)C[C@H](N)C(=O)NCC(=O)O)[Si](C)(C)C	2170.8	Semi standard non polar	33892256
Asparaginylglycine,2TMS,isomer #7	C[Si](C)(C)N(C(=O)C[C@H](N)C(=O)NCC(=O)O)[Si](C)(C)C	2078.0	Standard non polar	33892256
Asparaginylglycine,2TMS,isomer #8	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C	2080.0	Semi standard non polar	33892256
Asparaginylglycine,2TMS,isomer #8	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C	2129.7	Standard non polar	33892256
Asparaginylglycine,3TMS,isomer #1	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	2167.7	Semi standard non polar	33892256
Asparaginylglycine,3TMS,isomer #1	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	2170.1	Standard non polar	33892256
Asparaginylglycine,3TMS,isomer #10	C[Si](C)(C)N(CC(=O)O)C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2170.6	Semi standard non polar	33892256
Asparaginylglycine,3TMS,isomer #10	C[Si](C)(C)N(CC(=O)O)C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2191.6	Standard non polar	33892256
Asparaginylglycine,3TMS,isomer #2	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	2212.1	Semi standard non polar	33892256
Asparaginylglycine,3TMS,isomer #2	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	2139.8	Standard non polar	33892256
Asparaginylglycine,3TMS,isomer #3	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2073.7	Semi standard non polar	33892256
Asparaginylglycine,3TMS,isomer #3	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2084.9	Standard non polar	33892256
Asparaginylglycine,3TMS,isomer #4	C[Si](C)(C)OC(=O)CNC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2181.4	Semi standard non polar	33892256
Asparaginylglycine,3TMS,isomer #4	C[Si](C)(C)OC(=O)CNC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2145.6	Standard non polar	33892256
Asparaginylglycine,3TMS,isomer #5	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2065.8	Semi standard non polar	33892256
Asparaginylglycine,3TMS,isomer #5	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2168.4	Standard non polar	33892256
Asparaginylglycine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O	2210.3	Semi standard non polar	33892256
Asparaginylglycine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O	2138.3	Standard non polar	33892256
Asparaginylglycine,3TMS,isomer #7	C[Si](C)(C)NC(=O)C[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2244.6	Semi standard non polar	33892256
Asparaginylglycine,3TMS,isomer #7	C[Si](C)(C)NC(=O)C[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2188.3	Standard non polar	33892256
Asparaginylglycine,3TMS,isomer #8	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	2137.1	Semi standard non polar	33892256
Asparaginylglycine,3TMS,isomer #8	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	2195.8	Standard non polar	33892256
Asparaginylglycine,3TMS,isomer #9	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	2203.8	Semi standard non polar	33892256
Asparaginylglycine,3TMS,isomer #9	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	2143.5	Standard non polar	33892256
Asparaginylglycine,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	2203.3	Semi standard non polar	33892256
Asparaginylglycine,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	2211.8	Standard non polar	33892256
Asparaginylglycine,4TMS,isomer #2	C[Si](C)(C)NC(=O)C[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2249.5	Semi standard non polar	33892256
Asparaginylglycine,4TMS,isomer #2	C[Si](C)(C)NC(=O)C[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2262.8	Standard non polar	33892256
Asparaginylglycine,4TMS,isomer #3	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2117.1	Semi standard non polar	33892256
Asparaginylglycine,4TMS,isomer #3	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2201.9	Standard non polar	33892256
Asparaginylglycine,4TMS,isomer #4	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2240.8	Semi standard non polar	33892256
Asparaginylglycine,4TMS,isomer #4	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2194.0	Standard non polar	33892256
Asparaginylglycine,4TMS,isomer #5	C[Si](C)(C)OC(=O)CN(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2158.4	Semi standard non polar	33892256
Asparaginylglycine,4TMS,isomer #5	C[Si](C)(C)OC(=O)CN(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2236.8	Standard non polar	33892256
Asparaginylglycine,4TMS,isomer #6	C[Si](C)(C)N(C(=O)C[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2351.0	Semi standard non polar	33892256
Asparaginylglycine,4TMS,isomer #6	C[Si](C)(C)N(C(=O)C[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2256.6	Standard non polar	33892256
Asparaginylglycine,4TMS,isomer #7	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	2229.8	Semi standard non polar	33892256
Asparaginylglycine,4TMS,isomer #7	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	2254.2	Standard non polar	33892256
Asparaginylglycine,4TMS,isomer #8	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2256.9	Semi standard non polar	33892256
Asparaginylglycine,4TMS,isomer #8	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2283.5	Standard non polar	33892256
Asparaginylglycine,5TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2358.0	Semi standard non polar	33892256
Asparaginylglycine,5TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2333.7	Standard non polar	33892256
Asparaginylglycine,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2220.9	Semi standard non polar	33892256
Asparaginylglycine,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2279.1	Standard non polar	33892256
Asparaginylglycine,5TMS,isomer #3	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2265.1	Semi standard non polar	33892256
Asparaginylglycine,5TMS,isomer #3	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2304.4	Standard non polar	33892256
Asparaginylglycine,5TMS,isomer #4	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2372.6	Semi standard non polar	33892256
Asparaginylglycine,5TMS,isomer #4	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2366.5	Standard non polar	33892256
Asparaginylglycine,6TMS,isomer #1	C[Si](C)(C)OC(=O)CN(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	2427.3	Semi standard non polar	33892256
Asparaginylglycine,6TMS,isomer #1	C[Si](C)(C)OC(=O)CN(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	2390.9	Standard non polar	33892256
Asparaginylglycine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@@H](N)CC(N)=O	2226.6	Semi standard non polar	33892256
Asparaginylglycine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)NCC(=O)O	2268.1	Semi standard non polar	33892256
Asparaginylglycine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)NCC(=O)O	2321.4	Semi standard non polar	33892256
Asparaginylglycine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@@H](N)CC(N)=O	2279.6	Semi standard non polar	33892256
Asparaginylglycine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2522.8	Semi standard non polar	33892256
Asparaginylglycine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2417.1	Standard non polar	33892256
Asparaginylglycine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2549.0	Semi standard non polar	33892256
Asparaginylglycine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2455.3	Standard non polar	33892256
Asparaginylglycine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C	2528.2	Semi standard non polar	33892256
Asparaginylglycine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C	2394.8	Standard non polar	33892256
Asparaginylglycine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O	2592.7	Semi standard non polar	33892256
Asparaginylglycine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O	2459.1	Standard non polar	33892256
Asparaginylglycine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N([C@@H](CC(N)=O)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C	2642.1	Semi standard non polar	33892256
Asparaginylglycine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N([C@@H](CC(N)=O)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C	2463.9	Standard non polar	33892256
Asparaginylglycine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2566.5	Semi standard non polar	33892256
Asparaginylglycine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2420.3	Standard non polar	33892256
Asparaginylglycine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)C[C@H](N)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C	2635.3	Semi standard non polar	33892256
Asparaginylglycine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)C[C@H](N)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C	2462.7	Standard non polar	33892256
Asparaginylglycine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2575.4	Semi standard non polar	33892256
Asparaginylglycine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2474.7	Standard non polar	33892256
Asparaginylglycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2797.9	Semi standard non polar	33892256
Asparaginylglycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2676.7	Standard non polar	33892256
Asparaginylglycine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2828.6	Semi standard non polar	33892256
Asparaginylglycine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2723.4	Standard non polar	33892256
Asparaginylglycine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2888.4	Semi standard non polar	33892256
Asparaginylglycine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2701.1	Standard non polar	33892256
Asparaginylglycine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2774.9	Semi standard non polar	33892256
Asparaginylglycine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2660.4	Standard non polar	33892256
Asparaginylglycine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2841.6	Semi standard non polar	33892256
Asparaginylglycine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2708.1	Standard non polar	33892256
Asparaginylglycine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2759.2	Semi standard non polar	33892256
Asparaginylglycine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2708.8	Standard non polar	33892256
Asparaginylglycine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O	2880.4	Semi standard non polar	33892256
Asparaginylglycine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O	2708.4	Standard non polar	33892256
Asparaginylglycine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2929.8	Semi standard non polar	33892256
Asparaginylglycine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2714.6	Standard non polar	33892256
Asparaginylglycine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2827.4	Semi standard non polar	33892256
Asparaginylglycine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2683.8	Standard non polar	33892256
Asparaginylglycine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2868.0	Semi standard non polar	33892256
Asparaginylglycine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2695.8	Standard non polar	33892256
Asparaginylglycine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	3061.8	Semi standard non polar	33892256
Asparaginylglycine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2907.2	Standard non polar	33892256
Asparaginylglycine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3145.7	Semi standard non polar	33892256
Asparaginylglycine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2916.6	Standard non polar	33892256
Asparaginylglycine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3004.9	Semi standard non polar	33892256
Asparaginylglycine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2862.2	Standard non polar	33892256
Asparaginylglycine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN(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	3111.2	Semi standard non polar	33892256
Asparaginylglycine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN(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	2913.1	Standard non polar	33892256
Asparaginylglycine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CN(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	3043.3	Semi standard non polar	33892256
Asparaginylglycine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CN(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	2935.3	Standard non polar	33892256
Asparaginylglycine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(=O)C[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3203.4	Semi standard non polar	33892256
Asparaginylglycine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(=O)C[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2965.3	Standard non polar	33892256
Asparaginylglycine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3094.3	Semi standard non polar	33892256
Asparaginylglycine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2923.6	Standard non polar	33892256
Asparaginylglycine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3124.9	Semi standard non polar	33892256
Asparaginylglycine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2929.0	Standard non polar	33892256
Asparaginylglycine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=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	3409.2	Semi standard non polar	33892256
Asparaginylglycine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=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	3142.0	Standard non polar	33892256
Asparaginylglycine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3285.6	Semi standard non polar	33892256
Asparaginylglycine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3097.9	Standard non polar	33892256
Asparaginylglycine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N(CC(=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	3316.7	Semi standard non polar	33892256
Asparaginylglycine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N(CC(=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	3106.3	Standard non polar	33892256
Asparaginylglycine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC(=O)O)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	3406.0	Semi standard non polar	33892256
Asparaginylglycine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC(=O)O)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	3171.6	Standard non polar	33892256
Asparaginylglycine,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(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	3603.0	Semi standard non polar	33892256
Asparaginylglycine,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(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	3346.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Asparaginylglycine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparaginylglycine 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 - Asparaginylglycine 10V, Positive-QTOF	splash10-00dl-3900000000-a5d83478692b42cb2cf8	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylglycine 20V, Positive-QTOF	splash10-05i0-9300000000-9ad5b68f0ee39e618aa2	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylglycine 40V, Positive-QTOF	splash10-00dl-9000000000-1309578350f4ee60af70	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylglycine 10V, Negative-QTOF	splash10-000i-0900000000-afc1d5c996cf1c11303c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylglycine 20V, Negative-QTOF	splash10-00dl-9700000000-89ee0170aad7c0cebef2	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylglycine 40V, Negative-QTOF	splash10-0006-9000000000-c80d27a218242e0ea727	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylglycine 10V, Positive-QTOF	splash10-00gu-3900000000-960a8562778de6de4677	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylglycine 20V, Positive-QTOF	splash10-009i-9500000000-a9ff65a9cd1a193eec13	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylglycine 40V, Positive-QTOF	splash10-05fv-9000000000-0782515690a2db56279a	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylglycine 10V, Negative-QTOF	splash10-000l-1900000000-41187a6447204fce7404	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylglycine 20V, Negative-QTOF	splash10-009l-9400000000-e41998ff7168f7b0a662	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylglycine 40V, Negative-QTOF	splash10-0596-9000000000-6a6bd119f83c3a2ed5cb	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

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

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX 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

FDB111788

KNApSAcK ID

Not Available

Chemspider ID

8074707

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9899050

PDB ID

Not Available

ChEBI ID

73422

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

Titani K, Koide A, Ericsson LH, Kumar S, Hermann J, Wade RD, Walsh KA, Neurath H, Fischer EH: Sequence of the carboxyl-terminal 492 residues of rabbit muscle glycogen phosphorylase including the pyridoxal 5'-phosphate binding site. Biochemistry. 1978 Dec 26;17(26):5680-93. [PubMed:728426 ]
Furuta H, Kajita A: Dimeric hemoglobin of the bivalve mollusc Anadara broughtonii: complete amino acid sequence of the globin chain. Biochemistry. 1983 Feb 15;22(4):917-22. [PubMed:6838831 ]

Showing metabocard for Asparaginylglycine (HMDB0028731)

MOL for HMDB0028731 (Asparaginylglycine)

3D MOL for HMDB0028731 (Asparaginylglycine)

3D SDF for HMDB0028731 (Asparaginylglycine)

3D-SDF for HMDB0028731 (Asparaginylglycine)

PDB for HMDB0028731 (Asparaginylglycine)

3D PDB for HMDB0028731 (Asparaginylglycine)

SMILES for HMDB0028731 (Asparaginylglycine)

INCHI for HMDB0028731 (Asparaginylglycine)

Structure for HMDB0028731 (Asparaginylglycine)

3D Structure for HMDB0028731 (Asparaginylglycine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra