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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 02:41:26 UTC
Update Date2021-09-14 15:46:19 UTC
HMDB IDHMDB0062501
Secondary Accession Numbers
  • HMDB62501
Metabolite Identification
Common NameN-Acetyl-serylaspartic acid
DescriptionN-Acetyl-serylaspartic acid, also known as N-acetyl-serylaspartate, 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. N-Acetyl-serylaspartic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563866320
Synonyms
ValueSource
N-Acetyl-serylaspartateGenerator
N-Acetyl-L-seryl-L-aspartateHMDB
N-Acetyl-L-seryl-L-aspartic acidHMDB
N-Acetyl-serinyl-aspartateHMDB
N-Acetyl-serinyl-aspartic acidHMDB
N-Acetyl-serinylaspartateHMDB
N-Acetyl-serinylaspartic acidHMDB
N-Acetyl-seryl-aspartateHMDB
N-Acetyl-seryl-aspartic acidHMDB
N-Acetyl-serylaspartic acidHMDB
Chemical FormulaC9H14N2O7
Average Molecular Weight262.218
Monoisotopic Molecular Weight262.080100799
IUPAC Name(2S)-2-[(2S)-2-acetamido-3-hydroxypropanamido]butanedioic acid
Traditional Name(2S)-2-[(2S)-2-acetamido-3-hydroxypropanamido]butanedioic acid
CAS Registry Number127103-06-4
SMILES
CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C9H14N2O7/c1-4(13)10-6(3-12)8(16)11-5(9(17)18)2-7(14)15/h5-6,12H,2-3H2,1H3,(H,10,13)(H,11,16)(H,14,15)(H,17,18)/t5-,6-/m0/s1
InChI KeyGFPWFSOXDSNMDC-WDSKDSINSA-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
  • Aspartic acid or derivatives
  • N-acyl-l-alpha-amino acid
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Serine or derivatives
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Fatty acid
  • Dicarboxylic acid or derivatives
  • Acetamide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Alcohol
  • Organonitrogen compound
  • Organooxygen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility644 g/lALOGPS
LogP-0.95ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP10(-1.7) g/LALOGPS
logP10(-3) g/LChemAxon
logS10(-1.5) g/LALOGPS
pKa (Strongest Acidic)3.42ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area153.03 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity54.82 m³·mol⁻¹ChemAxon
Polarizability23.39 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]+156.03330932474
DeepCCS[M-H]-153.63730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-Acetyl-serylaspartic acidCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(O)=O3730.6Standard polar33892256
N-Acetyl-serylaspartic acidCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(O)=O2027.6Standard non polar33892256
N-Acetyl-serylaspartic acidCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(O)=O2509.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Acetyl-serylaspartic acid,1TMS,isomer #1CC(=O)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O2130.4Semi standard non polar33892256
N-Acetyl-serylaspartic acid,1TMS,isomer #2CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O2208.6Semi standard non polar33892256
N-Acetyl-serylaspartic acid,1TMS,isomer #3CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C2163.7Semi standard non polar33892256
N-Acetyl-serylaspartic acid,1TMS,isomer #4CC(=O)N([C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C2220.9Semi standard non polar33892256
N-Acetyl-serylaspartic acid,1TMS,isomer #5CC(=O)N[C@@H](CO)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C2199.2Semi standard non polar33892256
N-Acetyl-serylaspartic acid,2TMS,isomer #1CC(=O)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O2197.1Semi standard non polar33892256
N-Acetyl-serylaspartic acid,2TMS,isomer #10CC(=O)N([C@@H](CO)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)[Si](C)(C)C2186.0Semi standard non polar33892256
N-Acetyl-serylaspartic acid,2TMS,isomer #2CC(=O)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C2168.6Semi standard non polar33892256
N-Acetyl-serylaspartic acid,2TMS,isomer #3CC(=O)N([C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C2221.7Semi standard non polar33892256
N-Acetyl-serylaspartic acid,2TMS,isomer #4CC(=O)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C2193.0Semi standard non polar33892256
N-Acetyl-serylaspartic acid,2TMS,isomer #5CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2234.9Semi standard non polar33892256
N-Acetyl-serylaspartic acid,2TMS,isomer #6CC(=O)N([C@@H](CO)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C2242.4Semi standard non polar33892256
N-Acetyl-serylaspartic acid,2TMS,isomer #7CC(=O)N[C@@H](CO)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C2214.3Semi standard non polar33892256
N-Acetyl-serylaspartic acid,2TMS,isomer #8CC(=O)N([C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C2224.4Semi standard non polar33892256
N-Acetyl-serylaspartic acid,2TMS,isomer #9CC(=O)N[C@@H](CO)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C2221.9Semi standard non polar33892256
N-Acetyl-serylaspartic acid,3TMS,isomer #1CC(=O)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2230.3Semi standard non polar33892256
N-Acetyl-serylaspartic acid,3TMS,isomer #10CC(=O)N([C@@H](CO)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2232.7Semi standard non polar33892256
N-Acetyl-serylaspartic acid,3TMS,isomer #2CC(=O)N([C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C2248.5Semi standard non polar33892256
N-Acetyl-serylaspartic acid,3TMS,isomer #3CC(=O)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C2243.2Semi standard non polar33892256
N-Acetyl-serylaspartic acid,3TMS,isomer #4CC(=O)N([C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C2253.9Semi standard non polar33892256
N-Acetyl-serylaspartic acid,3TMS,isomer #5CC(=O)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C2258.7Semi standard non polar33892256
N-Acetyl-serylaspartic acid,3TMS,isomer #6CC(=O)N([C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)[Si](C)(C)C2254.1Semi standard non polar33892256
N-Acetyl-serylaspartic acid,3TMS,isomer #7CC(=O)N([C@@H](CO)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2250.4Semi standard non polar33892256
N-Acetyl-serylaspartic acid,3TMS,isomer #8CC(=O)N[C@@H](CO)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2255.8Semi standard non polar33892256
N-Acetyl-serylaspartic acid,3TMS,isomer #9CC(=O)N([C@@H](CO)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C2214.6Semi standard non polar33892256
N-Acetyl-serylaspartic acid,4TMS,isomer #1CC(=O)N([C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2265.6Semi standard non polar33892256
N-Acetyl-serylaspartic acid,4TMS,isomer #1CC(=O)N([C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2347.6Standard non polar33892256
N-Acetyl-serylaspartic acid,4TMS,isomer #1CC(=O)N([C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2817.3Standard polar33892256
N-Acetyl-serylaspartic acid,4TMS,isomer #2CC(=O)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2276.9Semi standard non polar33892256
N-Acetyl-serylaspartic acid,4TMS,isomer #2CC(=O)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2339.1Standard non polar33892256
N-Acetyl-serylaspartic acid,4TMS,isomer #2CC(=O)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2821.6Standard polar33892256
N-Acetyl-serylaspartic acid,4TMS,isomer #3CC(=O)N([C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C2276.0Semi standard non polar33892256
N-Acetyl-serylaspartic acid,4TMS,isomer #3CC(=O)N([C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C2407.9Standard non polar33892256
N-Acetyl-serylaspartic acid,4TMS,isomer #3CC(=O)N([C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C2837.7Standard polar33892256
N-Acetyl-serylaspartic acid,4TMS,isomer #4CC(=O)N([C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2296.7Semi standard non polar33892256
N-Acetyl-serylaspartic acid,4TMS,isomer #4CC(=O)N([C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2377.9Standard non polar33892256
N-Acetyl-serylaspartic acid,4TMS,isomer #4CC(=O)N([C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2753.2Standard polar33892256
N-Acetyl-serylaspartic acid,4TMS,isomer #5CC(=O)N([C@@H](CO)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2254.5Semi standard non polar33892256
N-Acetyl-serylaspartic acid,4TMS,isomer #5CC(=O)N([C@@H](CO)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2361.9Standard non polar33892256
N-Acetyl-serylaspartic acid,4TMS,isomer #5CC(=O)N([C@@H](CO)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2757.2Standard polar33892256
N-Acetyl-serylaspartic acid,5TMS,isomer #1CC(=O)N([C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2317.0Semi standard non polar33892256
N-Acetyl-serylaspartic acid,5TMS,isomer #1CC(=O)N([C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2408.6Standard non polar33892256
N-Acetyl-serylaspartic acid,5TMS,isomer #1CC(=O)N([C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2561.9Standard polar33892256
N-Acetyl-serylaspartic acid,1TBDMS,isomer #1CC(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O2366.1Semi standard non polar33892256
N-Acetyl-serylaspartic acid,1TBDMS,isomer #2CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2461.5Semi standard non polar33892256
N-Acetyl-serylaspartic acid,1TBDMS,isomer #3CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2415.2Semi standard non polar33892256
N-Acetyl-serylaspartic acid,1TBDMS,isomer #4CC(=O)N([C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2449.2Semi standard non polar33892256
N-Acetyl-serylaspartic acid,1TBDMS,isomer #5CC(=O)N[C@@H](CO)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2456.8Semi standard non polar33892256
N-Acetyl-serylaspartic acid,2TBDMS,isomer #1CC(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2636.7Semi standard non polar33892256
N-Acetyl-serylaspartic acid,2TBDMS,isomer #10CC(=O)N([C@@H](CO)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2662.4Semi standard non polar33892256
N-Acetyl-serylaspartic acid,2TBDMS,isomer #2CC(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2605.9Semi standard non polar33892256
N-Acetyl-serylaspartic acid,2TBDMS,isomer #3CC(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2667.4Semi standard non polar33892256
N-Acetyl-serylaspartic acid,2TBDMS,isomer #4CC(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2659.8Semi standard non polar33892256
N-Acetyl-serylaspartic acid,2TBDMS,isomer #5CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2678.9Semi standard non polar33892256
N-Acetyl-serylaspartic acid,2TBDMS,isomer #6CC(=O)N([C@@H](CO)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2719.1Semi standard non polar33892256
N-Acetyl-serylaspartic acid,2TBDMS,isomer #7CC(=O)N[C@@H](CO)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2701.4Semi standard non polar33892256
N-Acetyl-serylaspartic acid,2TBDMS,isomer #8CC(=O)N([C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2688.1Semi standard non polar33892256
N-Acetyl-serylaspartic acid,2TBDMS,isomer #9CC(=O)N[C@@H](CO)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2692.7Semi standard non polar33892256
N-Acetyl-serylaspartic acid,3TBDMS,isomer #1CC(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2901.0Semi standard non polar33892256
N-Acetyl-serylaspartic acid,3TBDMS,isomer #10CC(=O)N([C@@H](CO)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2902.2Semi standard non polar33892256
N-Acetyl-serylaspartic acid,3TBDMS,isomer #2CC(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2937.4Semi standard non polar33892256
N-Acetyl-serylaspartic acid,3TBDMS,isomer #3CC(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2912.5Semi standard non polar33892256
N-Acetyl-serylaspartic acid,3TBDMS,isomer #4CC(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2914.9Semi standard non polar33892256
N-Acetyl-serylaspartic acid,3TBDMS,isomer #5CC(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2905.2Semi standard non polar33892256
N-Acetyl-serylaspartic acid,3TBDMS,isomer #6CC(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2898.6Semi standard non polar33892256
N-Acetyl-serylaspartic acid,3TBDMS,isomer #7CC(=O)N([C@@H](CO)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2940.9Semi standard non polar33892256
N-Acetyl-serylaspartic acid,3TBDMS,isomer #8CC(=O)N[C@@H](CO)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2935.3Semi standard non polar33892256
N-Acetyl-serylaspartic acid,3TBDMS,isomer #9CC(=O)N([C@@H](CO)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2913.9Semi standard non polar33892256
N-Acetyl-serylaspartic acid,4TBDMS,isomer #1CC(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3146.7Semi standard non polar33892256
N-Acetyl-serylaspartic acid,4TBDMS,isomer #1CC(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3046.9Standard non polar33892256
N-Acetyl-serylaspartic acid,4TBDMS,isomer #1CC(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3159.1Standard polar33892256
N-Acetyl-serylaspartic acid,4TBDMS,isomer #2CC(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3136.2Semi standard non polar33892256
N-Acetyl-serylaspartic acid,4TBDMS,isomer #2CC(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3035.6Standard non polar33892256
N-Acetyl-serylaspartic acid,4TBDMS,isomer #2CC(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3161.2Standard polar33892256
N-Acetyl-serylaspartic acid,4TBDMS,isomer #3CC(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3128.7Semi standard non polar33892256
N-Acetyl-serylaspartic acid,4TBDMS,isomer #3CC(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3084.9Standard non polar33892256
N-Acetyl-serylaspartic acid,4TBDMS,isomer #3CC(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3168.8Standard polar33892256
N-Acetyl-serylaspartic acid,4TBDMS,isomer #4CC(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3127.4Semi standard non polar33892256
N-Acetyl-serylaspartic acid,4TBDMS,isomer #4CC(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3067.0Standard non polar33892256
N-Acetyl-serylaspartic acid,4TBDMS,isomer #4CC(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3121.4Standard polar33892256
N-Acetyl-serylaspartic acid,4TBDMS,isomer #5CC(=O)N([C@@H](CO)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3117.7Semi standard non polar33892256
N-Acetyl-serylaspartic acid,4TBDMS,isomer #5CC(=O)N([C@@H](CO)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3075.7Standard non polar33892256
N-Acetyl-serylaspartic acid,4TBDMS,isomer #5CC(=O)N([C@@H](CO)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3113.8Standard polar33892256
N-Acetyl-serylaspartic acid,5TBDMS,isomer #1CC(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3344.4Semi standard non polar33892256
N-Acetyl-serylaspartic acid,5TBDMS,isomer #1CC(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3245.9Standard non polar33892256
N-Acetyl-serylaspartic acid,5TBDMS,isomer #1CC(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3085.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-serylaspartic acid 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 - N-Acetyl-serylaspartic acid 10V, Positive-QTOFsplash10-03e9-0590000000-aac8f5a54220796df4fa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-serylaspartic acid 20V, Positive-QTOFsplash10-0gx9-8910000000-2f21f8f0e11415e3502f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-serylaspartic acid 40V, Positive-QTOFsplash10-01vw-9200000000-4b6b3cbb5135bd3eac132021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-serylaspartic acid 10V, Negative-QTOFsplash10-03ec-3960000000-709c786d6bd3a8bbb14b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-serylaspartic acid 20V, Negative-QTOFsplash10-052r-9700000000-7203741f1661541ba8fe2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-serylaspartic acid 40V, Negative-QTOFsplash10-0a4r-9100000000-b8be58d22579ce25b6582021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14752828
PDB IDNot Available
ChEBI IDNot Available
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 ReferencesNot Available