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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2009-04-06 16:21:45 UTC
Update Date2021-09-14 15:20:32 UTC
HMDB IDHMDB0012250
Secondary Accession Numbers
  • HMDB12250
Metabolite Identification
Common NameL-Aspartyl-4-phosphate
DescriptionL-Aspartyl-4-phosphate belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from a reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. L-Aspartyl-4-phosphate is a very strong basic compound (based on its pKa). L-Aspartyl-4-phosphate is involved in both the lysine biosynthesis I and homoserine biosynthesis pathways. L-Aspartyl-4-phosphate is produced from a reaction between L-aspartate and ATP, with ADP as a byproduct. The reaction is catalyzed by aspartate kinase. L-Aspartyl-4-phosphate reacts with NADPH to produce phosphate, L-aspartate-semialdehyde, and NADP+. Aspartate-semialdehyde dehydrogenase catalyzes this reaction.
Structure
Data?1583772928
Synonyms
ValueSource
L-4-Aspartyl phosphateChEBI
L-Aspart-4-yl phosphateChEBI
L-4-Aspartyl phosphoric acidGenerator
L-Aspart-4-yl phosphoric acidGenerator
L-Aspartyl-4-phosphoric acidGenerator
Phosphoaspartic acidHMDB
Aspartyl phosphateHMDB
beta-Aspartyl phosphateHMDB
4-Phospho-L-aspartic acidHMDB
4-Phospho-L-aspartateHMDB
(2S)-2-Amino-4-oxo-4-(phosphonooxy)butanoic acidHMDB
4-Phosphonato-L-aspartateHMDB
L-Aspartyl beta-phosphateHMDB
L-Aspartyl β-phosphateHMDB
L-Aspartyl-4-pHMDB
L-Aspartyl-beta-phosphateHMDB
L-Aspartyl-β-phosphateHMDB
L-beta-Aspartyl-pHMDB
L-beta-Aspartyl-phosphateHMDB
L-Β-aspartyl-pHMDB
L-Β-aspartyl-phosphateHMDB
beta-L-Aspartyl phosphateHMDB
Β-aspartyl phosphateHMDB
Β-L-aspartyl phosphateHMDB
L-Aspartyl-4-phosphateHMDB
Chemical FormulaC4H8NO7P
Average Molecular Weight213.0826
Monoisotopic Molecular Weight213.003838127
IUPAC Name(2S)-2-amino-4-oxo-4-(phosphonooxy)butanoic acid
Traditional Nameaspartyl phosphate
CAS Registry Number22138-53-0
SMILES
N[C@@H](CC(=O)OP(O)(O)=O)C(O)=O
InChI Identifier
InChI=1S/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/t2-/m0/s1
InChI KeyIXZNKTPIYKDIGG-REOHCLBHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAspartic acid and derivatives
Alternative Parents
Substituents
  • Aspartic acid or derivatives
  • Alpha-amino acid
  • L-alpha-amino acid
  • Acyl monophosphate
  • Acyl phosphate
  • Dicarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Fatty acid
  • Carboxylic acid salt
  • Amino acid
  • Carboxylic acid
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Organic oxide
  • Organic nitrogen compound
  • Organopnictogen compound
  • Carbonyl group
  • Amine
  • Organic oxygen compound
  • Organic salt
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility13.2 g/LALOGPS
logP-1.9ALOGPS
logP-3.4ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)1.08ChemAxon
pKa (Strongest Basic)8.6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area147.15 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity37.69 m³·mol⁻¹ChemAxon
Polarizability16.08 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]+128.41830932474
DeepCCS[M-H]-126.06830932474
DeepCCS[M-2H]-161.36630932474
DeepCCS[M+Na]+135.82630932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
L-Aspartyl-4-phosphate,1TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)OP(=O)(O)O1791.0Semi standard non polar33892256
L-Aspartyl-4-phosphate,1TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)OP(=O)(O)O1879.8Standard non polar33892256
L-Aspartyl-4-phosphate,1TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)OP(=O)(O)O3567.0Standard polar33892256
L-Aspartyl-4-phosphate,1TMS,isomer #2C[Si](C)(C)OP(=O)(O)OC(=O)C[C@H](N)C(=O)O1850.3Semi standard non polar33892256
L-Aspartyl-4-phosphate,1TMS,isomer #2C[Si](C)(C)OP(=O)(O)OC(=O)C[C@H](N)C(=O)O1869.8Standard non polar33892256
L-Aspartyl-4-phosphate,1TMS,isomer #2C[Si](C)(C)OP(=O)(O)OC(=O)C[C@H](N)C(=O)O3666.4Standard polar33892256
L-Aspartyl-4-phosphate,1TMS,isomer #3C[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O)C(=O)O1894.0Semi standard non polar33892256
L-Aspartyl-4-phosphate,1TMS,isomer #3C[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O)C(=O)O1916.5Standard non polar33892256
L-Aspartyl-4-phosphate,1TMS,isomer #3C[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O)C(=O)O3556.5Standard polar33892256
L-Aspartyl-4-phosphate,2TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)OP(=O)(O)O[Si](C)(C)C1822.0Semi standard non polar33892256
L-Aspartyl-4-phosphate,2TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)OP(=O)(O)O[Si](C)(C)C1933.6Standard non polar33892256
L-Aspartyl-4-phosphate,2TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)OP(=O)(O)O[Si](C)(C)C3003.9Standard polar33892256
L-Aspartyl-4-phosphate,2TMS,isomer #2C[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O)C(=O)O[Si](C)(C)C1865.7Semi standard non polar33892256
L-Aspartyl-4-phosphate,2TMS,isomer #2C[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O)C(=O)O[Si](C)(C)C1978.8Standard non polar33892256
L-Aspartyl-4-phosphate,2TMS,isomer #2C[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O)C(=O)O[Si](C)(C)C3056.6Standard polar33892256
L-Aspartyl-4-phosphate,2TMS,isomer #3C[Si](C)(C)OP(=O)(OC(=O)C[C@H](N)C(=O)O)O[Si](C)(C)C1878.7Semi standard non polar33892256
L-Aspartyl-4-phosphate,2TMS,isomer #3C[Si](C)(C)OP(=O)(OC(=O)C[C@H](N)C(=O)O)O[Si](C)(C)C1956.5Standard non polar33892256
L-Aspartyl-4-phosphate,2TMS,isomer #3C[Si](C)(C)OP(=O)(OC(=O)C[C@H](N)C(=O)O)O[Si](C)(C)C3095.7Standard polar33892256
L-Aspartyl-4-phosphate,2TMS,isomer #4C[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O[Si](C)(C)C)C(=O)O1942.8Semi standard non polar33892256
L-Aspartyl-4-phosphate,2TMS,isomer #4C[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O[Si](C)(C)C)C(=O)O1976.3Standard non polar33892256
L-Aspartyl-4-phosphate,2TMS,isomer #4C[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O[Si](C)(C)C)C(=O)O2877.4Standard polar33892256
L-Aspartyl-4-phosphate,2TMS,isomer #5C[Si](C)(C)N([C@@H](CC(=O)OP(=O)(O)O)C(=O)O)[Si](C)(C)C2029.3Semi standard non polar33892256
L-Aspartyl-4-phosphate,2TMS,isomer #5C[Si](C)(C)N([C@@H](CC(=O)OP(=O)(O)O)C(=O)O)[Si](C)(C)C2047.0Standard non polar33892256
L-Aspartyl-4-phosphate,2TMS,isomer #5C[Si](C)(C)N([C@@H](CC(=O)OP(=O)(O)O)C(=O)O)[Si](C)(C)C3188.6Standard polar33892256
L-Aspartyl-4-phosphate,3TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1881.4Semi standard non polar33892256
L-Aspartyl-4-phosphate,3TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1994.4Standard non polar33892256
L-Aspartyl-4-phosphate,3TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2698.4Standard polar33892256
L-Aspartyl-4-phosphate,3TMS,isomer #2C[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1940.2Semi standard non polar33892256
L-Aspartyl-4-phosphate,3TMS,isomer #2C[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2005.7Standard non polar33892256
L-Aspartyl-4-phosphate,3TMS,isomer #2C[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2573.8Standard polar33892256
L-Aspartyl-4-phosphate,3TMS,isomer #3C[Si](C)(C)OC(=O)[C@H](CC(=O)OP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C2018.6Semi standard non polar33892256
L-Aspartyl-4-phosphate,3TMS,isomer #3C[Si](C)(C)OC(=O)[C@H](CC(=O)OP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C2074.5Standard non polar33892256
L-Aspartyl-4-phosphate,3TMS,isomer #3C[Si](C)(C)OC(=O)[C@H](CC(=O)OP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C2842.4Standard polar33892256
L-Aspartyl-4-phosphate,3TMS,isomer #4C[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O1971.4Semi standard non polar33892256
L-Aspartyl-4-phosphate,3TMS,isomer #4C[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O2038.4Standard non polar33892256
L-Aspartyl-4-phosphate,3TMS,isomer #4C[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O2486.7Standard polar33892256
L-Aspartyl-4-phosphate,3TMS,isomer #5C[Si](C)(C)OP(=O)(O)OC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2055.1Semi standard non polar33892256
L-Aspartyl-4-phosphate,3TMS,isomer #5C[Si](C)(C)OP(=O)(O)OC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2081.0Standard non polar33892256
L-Aspartyl-4-phosphate,3TMS,isomer #5C[Si](C)(C)OP(=O)(O)OC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2673.5Standard polar33892256
L-Aspartyl-4-phosphate,4TMS,isomer #1C[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1994.7Semi standard non polar33892256
L-Aspartyl-4-phosphate,4TMS,isomer #1C[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2070.5Standard non polar33892256
L-Aspartyl-4-phosphate,4TMS,isomer #1C[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2285.4Standard polar33892256
L-Aspartyl-4-phosphate,4TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](CC(=O)OP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2085.2Semi standard non polar33892256
L-Aspartyl-4-phosphate,4TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](CC(=O)OP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2110.1Standard non polar33892256
L-Aspartyl-4-phosphate,4TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](CC(=O)OP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2454.4Standard polar33892256
L-Aspartyl-4-phosphate,4TMS,isomer #3C[Si](C)(C)OP(=O)(OC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2086.9Semi standard non polar33892256
L-Aspartyl-4-phosphate,4TMS,isomer #3C[Si](C)(C)OP(=O)(OC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2153.8Standard non polar33892256
L-Aspartyl-4-phosphate,4TMS,isomer #3C[Si](C)(C)OP(=O)(OC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2371.5Standard polar33892256
L-Aspartyl-4-phosphate,5TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CC(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2140.0Semi standard non polar33892256
L-Aspartyl-4-phosphate,5TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CC(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2161.1Standard non polar33892256
L-Aspartyl-4-phosphate,5TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CC(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2260.6Standard polar33892256
L-Aspartyl-4-phosphate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC(=O)OP(=O)(O)O2056.2Semi standard non polar33892256
L-Aspartyl-4-phosphate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC(=O)OP(=O)(O)O2083.3Standard non polar33892256
L-Aspartyl-4-phosphate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC(=O)OP(=O)(O)O3601.5Standard polar33892256
L-Aspartyl-4-phosphate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O)OC(=O)C[C@H](N)C(=O)O2104.4Semi standard non polar33892256
L-Aspartyl-4-phosphate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O)OC(=O)C[C@H](N)C(=O)O2120.1Standard non polar33892256
L-Aspartyl-4-phosphate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O)OC(=O)C[C@H](N)C(=O)O3644.0Standard polar33892256
L-Aspartyl-4-phosphate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O)C(=O)O2138.0Semi standard non polar33892256
L-Aspartyl-4-phosphate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O)C(=O)O2127.7Standard non polar33892256
L-Aspartyl-4-phosphate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O)C(=O)O3500.5Standard polar33892256
L-Aspartyl-4-phosphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC(=O)OP(=O)(O)O[Si](C)(C)C(C)(C)C2258.8Semi standard non polar33892256
L-Aspartyl-4-phosphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC(=O)OP(=O)(O)O[Si](C)(C)C(C)(C)C2343.7Standard non polar33892256
L-Aspartyl-4-phosphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC(=O)OP(=O)(O)O[Si](C)(C)C(C)(C)C3116.6Standard polar33892256
L-Aspartyl-4-phosphate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O)C(=O)O[Si](C)(C)C(C)(C)C2322.8Semi standard non polar33892256
L-Aspartyl-4-phosphate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O)C(=O)O[Si](C)(C)C(C)(C)C2359.8Standard non polar33892256
L-Aspartyl-4-phosphate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O)C(=O)O[Si](C)(C)C(C)(C)C3136.5Standard polar33892256
L-Aspartyl-4-phosphate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(OC(=O)C[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C2292.4Semi standard non polar33892256
L-Aspartyl-4-phosphate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(OC(=O)C[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C2384.5Standard non polar33892256
L-Aspartyl-4-phosphate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(OC(=O)C[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C3140.3Standard polar33892256
L-Aspartyl-4-phosphate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O2350.2Semi standard non polar33892256
L-Aspartyl-4-phosphate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O2379.6Standard non polar33892256
L-Aspartyl-4-phosphate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O2989.3Standard polar33892256
L-Aspartyl-4-phosphate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N([C@@H](CC(=O)OP(=O)(O)O)C(=O)O)[Si](C)(C)C(C)(C)C2459.3Semi standard non polar33892256
L-Aspartyl-4-phosphate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N([C@@H](CC(=O)OP(=O)(O)O)C(=O)O)[Si](C)(C)C(C)(C)C2423.0Standard non polar33892256
L-Aspartyl-4-phosphate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N([C@@H](CC(=O)OP(=O)(O)O)C(=O)O)[Si](C)(C)C(C)(C)C3185.6Standard polar33892256
L-Aspartyl-4-phosphate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2478.0Semi standard non polar33892256
L-Aspartyl-4-phosphate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2539.6Standard non polar33892256
L-Aspartyl-4-phosphate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2875.4Standard polar33892256
L-Aspartyl-4-phosphate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2555.8Semi standard non polar33892256
L-Aspartyl-4-phosphate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2565.1Standard non polar33892256
L-Aspartyl-4-phosphate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2834.4Standard polar33892256
L-Aspartyl-4-phosphate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)OP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2684.7Semi standard non polar33892256
L-Aspartyl-4-phosphate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)OP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2644.7Standard non polar33892256
L-Aspartyl-4-phosphate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)OP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3005.1Standard polar33892256
L-Aspartyl-4-phosphate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O2583.0Semi standard non polar33892256
L-Aspartyl-4-phosphate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O2578.0Standard non polar33892256
L-Aspartyl-4-phosphate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O2772.9Standard polar33892256
L-Aspartyl-4-phosphate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OP(=O)(O)OC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2694.8Semi standard non polar33892256
L-Aspartyl-4-phosphate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OP(=O)(O)OC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2647.5Standard non polar33892256
L-Aspartyl-4-phosphate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OP(=O)(O)OC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2884.7Standard polar33892256
L-Aspartyl-4-phosphate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2756.6Semi standard non polar33892256
L-Aspartyl-4-phosphate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2714.3Standard non polar33892256
L-Aspartyl-4-phosphate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2704.2Standard polar33892256
L-Aspartyl-4-phosphate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2910.5Semi standard non polar33892256
L-Aspartyl-4-phosphate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2802.4Standard non polar33892256
L-Aspartyl-4-phosphate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2784.4Standard polar33892256
L-Aspartyl-4-phosphate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(OC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2932.2Semi standard non polar33892256
L-Aspartyl-4-phosphate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(OC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2795.0Standard non polar33892256
L-Aspartyl-4-phosphate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(OC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2728.8Standard polar33892256
L-Aspartyl-4-phosphate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3119.8Semi standard non polar33892256
L-Aspartyl-4-phosphate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2940.5Standard non polar33892256
L-Aspartyl-4-phosphate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2726.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - L-Aspartyl-4-phosphate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9100000000-a1228d9e19b509003dab2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Aspartyl-4-phosphate 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 - L-Aspartyl-4-phosphate 10V, Positive-QTOFsplash10-00kb-5910000000-922e9c4170d8c8b3a82e2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Aspartyl-4-phosphate 20V, Positive-QTOFsplash10-00xs-9400000000-136ddd947143dbaa36042016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Aspartyl-4-phosphate 40V, Positive-QTOFsplash10-0006-9000000000-f6bd39834e4c4068a5182016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Aspartyl-4-phosphate 10V, Negative-QTOFsplash10-004i-9120000000-3c9abfbc799f15bf75312016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Aspartyl-4-phosphate 20V, Negative-QTOFsplash10-004i-9000000000-988aefb0bcb1d498234e2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Aspartyl-4-phosphate 40V, Negative-QTOFsplash10-004i-9000000000-3845ebba5ef8ddf56b402016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Aspartyl-4-phosphate 10V, Positive-QTOFsplash10-0300-8950000000-318aca26c3ebeeab67492021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Aspartyl-4-phosphate 20V, Positive-QTOFsplash10-00di-9100000000-b10f8d4da4a1d8226ec42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Aspartyl-4-phosphate 40V, Positive-QTOFsplash10-00dj-9000000000-b185b7cda6908131ad952021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Aspartyl-4-phosphate 10V, Negative-QTOFsplash10-004i-9000000000-a5e502a2627af2048a1f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Aspartyl-4-phosphate 20V, Negative-QTOFsplash10-004i-9000000000-a5e502a2627af2048a1f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Aspartyl-4-phosphate 40V, Negative-QTOFsplash10-004i-9000000000-a5e502a2627af2048a1f2021-09-25Wishart 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 Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNot Available details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB01857
Phenol Explorer Compound IDNot Available
FooDB IDFDB028892
KNApSAcK IDC00007471
Chemspider ID134354
KEGG Compound IDC03082
BioCyc IDL-BETA-ASPARTYL-P
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound152441
PDB IDNot Available
ChEBI ID15836
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