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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 21:02:16 UTC
Update Date2023-02-21 17:18:35 UTC
HMDB IDHMDB0028731
Secondary Accession Numbers
  • HMDB28731
Metabolite Identification
Common NameAsparaginylglycine
DescriptionAsparaginylglycine, 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 very few articles have been published on Asparaginylglycine.
Structure
Data?1676999914
Synonyms
ValueSource
L-Asn-glyChEBI
N-GChEBI
NGChEBI
Asn-glyHMDB
Asparagine glycine dipeptideHMDB
Asparagine-glycine dipeptideHMDB
Asparaginyl-glycineHMDB
L-AsparaginylglycineHMDB
N-AsparaginylglycineHMDB
N-g DipeptideHMDB
N-L-AsparaginylglycineHMDB
NG DipeptideHMDB
Chemical FormulaC6H11N3O4
Average Molecular Weight189.171
Monoisotopic Molecular Weight189.074955846
IUPAC Name2-[(2S)-2-amino-3-carbamoylpropanamido]acetic acid
Traditional Name[(2S)-2-amino-3-carbamoylpropanamido]acetic acid
CAS Registry Number67576-72-1
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 KeyKLKHFFMNGWULBN-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDipeptides
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 FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-5.4Extrapolated
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility18.1 g/LALOGPS
logP-3.4ALOGPS
logP-5.4ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)3.43ChemAxon
pKa (Strongest Basic)7.35ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area135.51 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity41.16 m³·mol⁻¹ChemAxon
Polarizability17.26 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+137.90430932474
DeepCCS[M-H]-135.15630932474
DeepCCS[M-2H]-171.07830932474
DeepCCS[M+Na]+145.91330932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AsparaginylglycineN[C@@H](CC(N)=O)C(=O)NCC(O)=O2645.6Standard polar33892256
AsparaginylglycineN[C@@H](CC(N)=O)C(=O)NCC(O)=O1733.1Standard non polar33892256
AsparaginylglycineN[C@@H](CC(N)=O)C(=O)NCC(O)=O2254.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Asparaginylglycine,1TMS,isomer #1C[Si](C)(C)OC(=O)CNC(=O)[C@@H](N)CC(N)=O1981.1Semi standard non polar33892256
Asparaginylglycine,1TMS,isomer #2C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)NCC(=O)O2016.3Semi standard non polar33892256
Asparaginylglycine,1TMS,isomer #3C[Si](C)(C)NC(=O)C[C@H](N)C(=O)NCC(=O)O2045.5Semi standard non polar33892256
Asparaginylglycine,1TMS,isomer #4C[Si](C)(C)N(CC(=O)O)C(=O)[C@@H](N)CC(N)=O2008.5Semi standard non polar33892256
Asparaginylglycine,2TMS,isomer #1C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)NCC(=O)O[Si](C)(C)C2087.1Semi standard non polar33892256
Asparaginylglycine,2TMS,isomer #1C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)NCC(=O)O[Si](C)(C)C2028.5Standard non polar33892256
Asparaginylglycine,2TMS,isomer #2C[Si](C)(C)NC(=O)C[C@H](N)C(=O)NCC(=O)O[Si](C)(C)C2093.1Semi standard non polar33892256
Asparaginylglycine,2TMS,isomer #2C[Si](C)(C)NC(=O)C[C@H](N)C(=O)NCC(=O)O[Si](C)(C)C2094.1Standard non polar33892256
Asparaginylglycine,2TMS,isomer #3C[Si](C)(C)OC(=O)CN(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C2030.3Semi standard non polar33892256
Asparaginylglycine,2TMS,isomer #3C[Si](C)(C)OC(=O)CN(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C2028.9Standard non polar33892256
Asparaginylglycine,2TMS,isomer #4C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O2115.1Semi standard non polar33892256
Asparaginylglycine,2TMS,isomer #4C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O2099.1Standard non polar33892256
Asparaginylglycine,2TMS,isomer #5C[Si](C)(C)N([C@@H](CC(N)=O)C(=O)NCC(=O)O)[Si](C)(C)C2150.3Semi standard non polar33892256
Asparaginylglycine,2TMS,isomer #5C[Si](C)(C)N([C@@H](CC(N)=O)C(=O)NCC(=O)O)[Si](C)(C)C2067.3Standard non polar33892256
Asparaginylglycine,2TMS,isomer #6C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N(CC(=O)O)[Si](C)(C)C2079.5Semi standard non polar33892256
Asparaginylglycine,2TMS,isomer #6C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N(CC(=O)O)[Si](C)(C)C2032.9Standard non polar33892256
Asparaginylglycine,2TMS,isomer #7C[Si](C)(C)N(C(=O)C[C@H](N)C(=O)NCC(=O)O)[Si](C)(C)C2170.8Semi standard non polar33892256
Asparaginylglycine,2TMS,isomer #7C[Si](C)(C)N(C(=O)C[C@H](N)C(=O)NCC(=O)O)[Si](C)(C)C2078.0Standard non polar33892256
Asparaginylglycine,2TMS,isomer #8C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C2080.0Semi standard non polar33892256
Asparaginylglycine,2TMS,isomer #8C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C2129.7Standard non polar33892256
Asparaginylglycine,3TMS,isomer #1C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C2167.7Semi standard non polar33892256
Asparaginylglycine,3TMS,isomer #1C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C2170.1Standard non polar33892256
Asparaginylglycine,3TMS,isomer #10C[Si](C)(C)N(CC(=O)O)C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C2170.6Semi standard non polar33892256
Asparaginylglycine,3TMS,isomer #10C[Si](C)(C)N(CC(=O)O)C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C2191.6Standard non polar33892256
Asparaginylglycine,3TMS,isomer #2C[Si](C)(C)OC(=O)CNC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C2212.1Semi standard non polar33892256
Asparaginylglycine,3TMS,isomer #2C[Si](C)(C)OC(=O)CNC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C2139.8Standard non polar33892256
Asparaginylglycine,3TMS,isomer #3C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C2073.7Semi standard non polar33892256
Asparaginylglycine,3TMS,isomer #3C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C2084.9Standard non polar33892256
Asparaginylglycine,3TMS,isomer #4C[Si](C)(C)OC(=O)CNC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C2181.4Semi standard non polar33892256
Asparaginylglycine,3TMS,isomer #4C[Si](C)(C)OC(=O)CNC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C2145.6Standard non polar33892256
Asparaginylglycine,3TMS,isomer #5C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C2065.8Semi standard non polar33892256
Asparaginylglycine,3TMS,isomer #5C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C2168.4Standard non polar33892256
Asparaginylglycine,3TMS,isomer #6C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O2210.3Semi standard non polar33892256
Asparaginylglycine,3TMS,isomer #6C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O2138.3Standard non polar33892256
Asparaginylglycine,3TMS,isomer #7C[Si](C)(C)NC(=O)C[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C2244.6Semi standard non polar33892256
Asparaginylglycine,3TMS,isomer #7C[Si](C)(C)NC(=O)C[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C2188.3Standard non polar33892256
Asparaginylglycine,3TMS,isomer #8C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C2137.1Semi standard non polar33892256
Asparaginylglycine,3TMS,isomer #8C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C2195.8Standard non polar33892256
Asparaginylglycine,3TMS,isomer #9C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C2203.8Semi standard non polar33892256
Asparaginylglycine,3TMS,isomer #9C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C2143.5Standard non polar33892256
Asparaginylglycine,4TMS,isomer #1C[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)C2203.3Semi standard non polar33892256
Asparaginylglycine,4TMS,isomer #1C[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)C2211.8Standard non polar33892256
Asparaginylglycine,4TMS,isomer #2C[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)C2249.5Semi standard non polar33892256
Asparaginylglycine,4TMS,isomer #2C[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)C2262.8Standard non polar33892256
Asparaginylglycine,4TMS,isomer #3C[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)C2117.1Semi standard non polar33892256
Asparaginylglycine,4TMS,isomer #3C[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)C2201.9Standard non polar33892256
Asparaginylglycine,4TMS,isomer #4C[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)C2240.8Semi standard non polar33892256
Asparaginylglycine,4TMS,isomer #4C[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)C2194.0Standard non polar33892256
Asparaginylglycine,4TMS,isomer #5C[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)C2158.4Semi standard non polar33892256
Asparaginylglycine,4TMS,isomer #5C[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)C2236.8Standard non polar33892256
Asparaginylglycine,4TMS,isomer #6C[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)C2351.0Semi standard non polar33892256
Asparaginylglycine,4TMS,isomer #6C[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)C2256.6Standard non polar33892256
Asparaginylglycine,4TMS,isomer #7C[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)C2229.8Semi standard non polar33892256
Asparaginylglycine,4TMS,isomer #7C[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)C2254.2Standard non polar33892256
Asparaginylglycine,4TMS,isomer #8C[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)C2256.9Semi standard non polar33892256
Asparaginylglycine,4TMS,isomer #8C[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)C2283.5Standard non polar33892256
Asparaginylglycine,5TMS,isomer #1C[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)C2358.0Semi standard non polar33892256
Asparaginylglycine,5TMS,isomer #1C[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)C2333.7Standard non polar33892256
Asparaginylglycine,5TMS,isomer #2C[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)C2220.9Semi standard non polar33892256
Asparaginylglycine,5TMS,isomer #2C[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)C2279.1Standard non polar33892256
Asparaginylglycine,5TMS,isomer #3C[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)C2265.1Semi standard non polar33892256
Asparaginylglycine,5TMS,isomer #3C[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)C2304.4Standard non polar33892256
Asparaginylglycine,5TMS,isomer #4C[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)C2372.6Semi standard non polar33892256
Asparaginylglycine,5TMS,isomer #4C[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)C2366.5Standard non polar33892256
Asparaginylglycine,6TMS,isomer #1C[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)C2427.3Semi standard non polar33892256
Asparaginylglycine,6TMS,isomer #1C[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)C2390.9Standard non polar33892256
Asparaginylglycine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@@H](N)CC(N)=O2226.6Semi standard non polar33892256
Asparaginylglycine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)NCC(=O)O2268.1Semi standard non polar33892256
Asparaginylglycine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)NCC(=O)O2321.4Semi standard non polar33892256
Asparaginylglycine,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@@H](N)CC(N)=O2279.6Semi standard non polar33892256
Asparaginylglycine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C2522.8Semi standard non polar33892256
Asparaginylglycine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C2417.1Standard non polar33892256
Asparaginylglycine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C2549.0Semi standard non polar33892256
Asparaginylglycine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C2455.3Standard non polar33892256
Asparaginylglycine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C2528.2Semi standard non polar33892256
Asparaginylglycine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C2394.8Standard non polar33892256
Asparaginylglycine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O2592.7Semi standard non polar33892256
Asparaginylglycine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O2459.1Standard non polar33892256
Asparaginylglycine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N([C@@H](CC(N)=O)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C2642.1Semi standard non polar33892256
Asparaginylglycine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N([C@@H](CC(N)=O)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C2463.9Standard non polar33892256
Asparaginylglycine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C2566.5Semi standard non polar33892256
Asparaginylglycine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C2420.3Standard non polar33892256
Asparaginylglycine,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(C(=O)C[C@H](N)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C2635.3Semi standard non polar33892256
Asparaginylglycine,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(C(=O)C[C@H](N)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C2462.7Standard non polar33892256
Asparaginylglycine,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C2575.4Semi standard non polar33892256
Asparaginylglycine,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C2474.7Standard non polar33892256
Asparaginylglycine,3TBDMS,isomer #1CC(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)C2797.9Semi standard non polar33892256
Asparaginylglycine,3TBDMS,isomer #1CC(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)C2676.7Standard non polar33892256
Asparaginylglycine,3TBDMS,isomer #10CC(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)C2828.6Semi standard non polar33892256
Asparaginylglycine,3TBDMS,isomer #10CC(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)C2723.4Standard non polar33892256
Asparaginylglycine,3TBDMS,isomer #2CC(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)C2888.4Semi standard non polar33892256
Asparaginylglycine,3TBDMS,isomer #2CC(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)C2701.1Standard non polar33892256
Asparaginylglycine,3TBDMS,isomer #3CC(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)C2774.9Semi standard non polar33892256
Asparaginylglycine,3TBDMS,isomer #3CC(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)C2660.4Standard non polar33892256
Asparaginylglycine,3TBDMS,isomer #4CC(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)C2841.6Semi standard non polar33892256
Asparaginylglycine,3TBDMS,isomer #4CC(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)C2708.1Standard non polar33892256
Asparaginylglycine,3TBDMS,isomer #5CC(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)C2759.2Semi standard non polar33892256
Asparaginylglycine,3TBDMS,isomer #5CC(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)C2708.8Standard non polar33892256
Asparaginylglycine,3TBDMS,isomer #6CC(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)O2880.4Semi standard non polar33892256
Asparaginylglycine,3TBDMS,isomer #6CC(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)O2708.4Standard non polar33892256
Asparaginylglycine,3TBDMS,isomer #7CC(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)C2929.8Semi standard non polar33892256
Asparaginylglycine,3TBDMS,isomer #7CC(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)C2714.6Standard non polar33892256
Asparaginylglycine,3TBDMS,isomer #8CC(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)C2827.4Semi standard non polar33892256
Asparaginylglycine,3TBDMS,isomer #8CC(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)C2683.8Standard non polar33892256
Asparaginylglycine,3TBDMS,isomer #9CC(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)C2868.0Semi standard non polar33892256
Asparaginylglycine,3TBDMS,isomer #9CC(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)C2695.8Standard non polar33892256
Asparaginylglycine,4TBDMS,isomer #1CC(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)C3061.8Semi standard non polar33892256
Asparaginylglycine,4TBDMS,isomer #1CC(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)C2907.2Standard non polar33892256
Asparaginylglycine,4TBDMS,isomer #2CC(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)C3145.7Semi standard non polar33892256
Asparaginylglycine,4TBDMS,isomer #2CC(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)C2916.6Standard non polar33892256
Asparaginylglycine,4TBDMS,isomer #3CC(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)C3004.9Semi standard non polar33892256
Asparaginylglycine,4TBDMS,isomer #3CC(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)C2862.2Standard non polar33892256
Asparaginylglycine,4TBDMS,isomer #4CC(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)C3111.2Semi standard non polar33892256
Asparaginylglycine,4TBDMS,isomer #4CC(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)C2913.1Standard non polar33892256
Asparaginylglycine,4TBDMS,isomer #5CC(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)C3043.3Semi standard non polar33892256
Asparaginylglycine,4TBDMS,isomer #5CC(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)C2935.3Standard non polar33892256
Asparaginylglycine,4TBDMS,isomer #6CC(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)C3203.4Semi standard non polar33892256
Asparaginylglycine,4TBDMS,isomer #6CC(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)C2965.3Standard non polar33892256
Asparaginylglycine,4TBDMS,isomer #7CC(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)C3094.3Semi standard non polar33892256
Asparaginylglycine,4TBDMS,isomer #7CC(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)C2923.6Standard non polar33892256
Asparaginylglycine,4TBDMS,isomer #8CC(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)C3124.9Semi standard non polar33892256
Asparaginylglycine,4TBDMS,isomer #8CC(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)C2929.0Standard non polar33892256
Asparaginylglycine,5TBDMS,isomer #1CC(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)C3409.2Semi standard non polar33892256
Asparaginylglycine,5TBDMS,isomer #1CC(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)C3142.0Standard non polar33892256
Asparaginylglycine,5TBDMS,isomer #2CC(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)C3285.6Semi standard non polar33892256
Asparaginylglycine,5TBDMS,isomer #2CC(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)C3097.9Standard non polar33892256
Asparaginylglycine,5TBDMS,isomer #3CC(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)C3316.7Semi standard non polar33892256
Asparaginylglycine,5TBDMS,isomer #3CC(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)C3106.3Standard non polar33892256
Asparaginylglycine,5TBDMS,isomer #4CC(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)C3406.0Semi standard non polar33892256
Asparaginylglycine,5TBDMS,isomer #4CC(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)C3171.6Standard non polar33892256
Asparaginylglycine,6TBDMS,isomer #1CC(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)C3603.0Semi standard non polar33892256
Asparaginylglycine,6TBDMS,isomer #1CC(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)C3346.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Asparaginylglycine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Asparaginylglycine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparaginylglycine 10V, Positive-QTOFsplash10-00dl-3900000000-a5d83478692b42cb2cf82019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparaginylglycine 20V, Positive-QTOFsplash10-05i0-9300000000-9ad5b68f0ee39e618aa22019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparaginylglycine 40V, Positive-QTOFsplash10-00dl-9000000000-1309578350f4ee60af702019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparaginylglycine 10V, Negative-QTOFsplash10-000i-0900000000-afc1d5c996cf1c11303c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparaginylglycine 20V, Negative-QTOFsplash10-00dl-9700000000-89ee0170aad7c0cebef22019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparaginylglycine 40V, Negative-QTOFsplash10-0006-9000000000-c80d27a218242e0ea7272019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparaginylglycine 10V, Positive-QTOFsplash10-00gu-3900000000-960a8562778de6de46772021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparaginylglycine 20V, Positive-QTOFsplash10-009i-9500000000-a9ff65a9cd1a193eec132021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparaginylglycine 40V, Positive-QTOFsplash10-05fv-9000000000-0782515690a2db56279a2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparaginylglycine 10V, Negative-QTOFsplash10-000l-1900000000-41187a6447204fce74042021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparaginylglycine 20V, Negative-QTOFsplash10-009l-9400000000-e41998ff7168f7b0a6622021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparaginylglycine 40V, Negative-QTOFsplash10-0596-9000000000-6a6bd119f83c3a2ed5cb2021-10-11Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111788
KNApSAcK IDNot Available
Chemspider ID8074707
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9899050
PDB IDNot Available
ChEBI ID73422
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]
  2. 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 ]