Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-06 21:03:16 UTC
Update Date2021-09-14 15:37:03 UTC
HMDB IDHMDB0028991
Secondary Accession Numbers
  • HMDB28991
Metabolite Identification
Common NamePhenylalanylaspartic acid
DescriptionPhenylalanylaspartic acid is a dipeptide composed of phenylalanine and aspartic acid. It is an incomplete breakdown product of protein digestion or protein catabolism. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Some dipeptides are known to have physiological or cell-signalling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.
Structure
Data?1582753363
Synonyms
ValueSource
F-DChEBI
FDChEBI
L-Phe-L-aspChEBI
PhenylalanylaspartateGenerator
F-D DipeptideHMDB
FD DipeptideHMDB
L-Phenylalanyl-L-aspartateHMDB
L-Phenylalanyl-L-aspartic acidHMDB
N-L-Phenylalanyl-L-aspartateHMDB
N-L-Phenylalanyl-L-aspartic acidHMDB
N-PhenylalanylaspartateHMDB
N-Phenylalanylaspartic acidHMDB
Phe-aspHMDB
Phenylalanine aspartate dipeptideHMDB
Phenylalanine aspartic acid dipeptideHMDB
Phenylalanine-aspartate dipeptideHMDB
Phenylalanine-aspartic acid dipeptideHMDB
Phenylalanyl-aspartateHMDB
Phenylalanyl-aspartic acidHMDB
Phenylalanylaspartic acidHMDB, ChEBI
Chemical FormulaC13H16N2O5
Average Molecular Weight280.28
Monoisotopic Molecular Weight280.105921623
IUPAC Name(2S)-2-[(2S)-2-amino-3-phenylpropanamido]butanedioic acid
Traditional Name(2S)-2-[(2S)-2-amino-3-phenylpropanamido]butanedioic acid
CAS Registry Number22828-05-3
SMILES
N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C13H16N2O5/c14-9(6-8-4-2-1-3-5-8)12(18)15-10(13(19)20)7-11(16)17/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1
InChI KeyHWMGTNOVUDIKRE-UWVGGRQHSA-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
  • Phenylalanine or derivatives
  • Aspartic acid or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Acyl-homoserine
  • N-acyl-l-alpha-amino acid
  • Acyl-l-homoserine
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • Aralkylamine
  • Fatty amide
  • Dicarboxylic acid or derivatives
  • Monocyclic benzene moiety
  • Fatty acyl
  • Benzenoid
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amino acid
  • Amino acid or derivatives
  • Carboxylic acid
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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-2.75Extrapolated
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.03 g/LALOGPS
logP-2.4ALOGPS
logP-2.5ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)3.41ChemAxon
pKa (Strongest Basic)8.01ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area129.72 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity68.45 m³·mol⁻¹ChemAxon
Polarizability27.12 ųChemAxon
Number of Rings1ChemAxon
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]+163.86930932474
DeepCCS[M-H]-161.51130932474
DeepCCS[M-2H]-194.9730932474
DeepCCS[M+Na]+170.19730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Phenylalanylaspartic acidN[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(O)=O)C(O)=O3891.6Standard polar33892256
Phenylalanylaspartic acidN[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(O)=O)C(O)=O2280.4Standard non polar33892256
Phenylalanylaspartic acidN[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(O)=O)C(O)=O2663.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Phenylalanylaspartic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)O2513.7Semi standard non polar33892256
Phenylalanylaspartic acid,1TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC1=CC=CC=C12452.0Semi standard non polar33892256
Phenylalanylaspartic acid,1TMS,isomer #3C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)O2499.7Semi standard non polar33892256
Phenylalanylaspartic acid,1TMS,isomer #4C[Si](C)(C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[C@@H](CC(=O)O)C(=O)O2442.4Semi standard non polar33892256
Phenylalanylaspartic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C2438.0Semi standard non polar33892256
Phenylalanylaspartic acid,2TMS,isomer #2C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O2511.6Semi standard non polar33892256
Phenylalanylaspartic acid,2TMS,isomer #3C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C2418.0Semi standard non polar33892256
Phenylalanylaspartic acid,2TMS,isomer #4C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C2480.5Semi standard non polar33892256
Phenylalanylaspartic acid,2TMS,isomer #5C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C2419.0Semi standard non polar33892256
Phenylalanylaspartic acid,2TMS,isomer #6C[Si](C)(C)N([C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C2616.9Semi standard non polar33892256
Phenylalanylaspartic acid,2TMS,isomer #7C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C2467.5Semi standard non polar33892256
Phenylalanylaspartic acid,3TMS,isomer #1C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2474.6Semi standard non polar33892256
Phenylalanylaspartic acid,3TMS,isomer #1C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2480.3Standard non polar33892256
Phenylalanylaspartic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C2392.2Semi standard non polar33892256
Phenylalanylaspartic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C2445.4Standard non polar33892256
Phenylalanylaspartic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2628.2Semi standard non polar33892256
Phenylalanylaspartic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2566.9Standard non polar33892256
Phenylalanylaspartic acid,3TMS,isomer #4C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C2448.3Semi standard non polar33892256
Phenylalanylaspartic acid,3TMS,isomer #4C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C2540.1Standard non polar33892256
Phenylalanylaspartic acid,3TMS,isomer #5C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C2601.9Semi standard non polar33892256
Phenylalanylaspartic acid,3TMS,isomer #5C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C2564.8Standard non polar33892256
Phenylalanylaspartic acid,3TMS,isomer #6C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C2455.7Semi standard non polar33892256
Phenylalanylaspartic acid,3TMS,isomer #6C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C2512.7Standard non polar33892256
Phenylalanylaspartic acid,3TMS,isomer #7C[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC(=O)O)C(=O)O2575.3Semi standard non polar33892256
Phenylalanylaspartic acid,3TMS,isomer #7C[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC(=O)O)C(=O)O2608.1Standard non polar33892256
Phenylalanylaspartic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2591.6Semi standard non polar33892256
Phenylalanylaspartic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2590.0Standard non polar33892256
Phenylalanylaspartic acid,4TMS,isomer #2C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2453.1Semi standard non polar33892256
Phenylalanylaspartic acid,4TMS,isomer #2C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2547.1Standard non polar33892256
Phenylalanylaspartic acid,4TMS,isomer #3C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2589.5Semi standard non polar33892256
Phenylalanylaspartic acid,4TMS,isomer #3C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2648.2Standard non polar33892256
Phenylalanylaspartic acid,4TMS,isomer #4C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2599.3Semi standard non polar33892256
Phenylalanylaspartic acid,4TMS,isomer #4C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2624.9Standard non polar33892256
Phenylalanylaspartic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2658.7Semi standard non polar33892256
Phenylalanylaspartic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2661.6Standard non polar33892256
Phenylalanylaspartic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)O2763.0Semi standard non polar33892256
Phenylalanylaspartic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC1=CC=CC=C12702.4Semi standard non polar33892256
Phenylalanylaspartic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)O2698.3Semi standard non polar33892256
Phenylalanylaspartic acid,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[C@@H](CC(=O)O)C(=O)O2694.3Semi standard non polar33892256
Phenylalanylaspartic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C2926.9Semi standard non polar33892256
Phenylalanylaspartic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2959.5Semi standard non polar33892256
Phenylalanylaspartic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C2937.0Semi standard non polar33892256
Phenylalanylaspartic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2918.3Semi standard non polar33892256
Phenylalanylaspartic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C2926.4Semi standard non polar33892256
Phenylalanylaspartic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N([C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C3050.8Semi standard non polar33892256
Phenylalanylaspartic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2934.9Semi standard non polar33892256
Phenylalanylaspartic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3136.7Semi standard non polar33892256
Phenylalanylaspartic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3030.4Standard non polar33892256
Phenylalanylaspartic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C3138.0Semi standard non polar33892256
Phenylalanylaspartic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C3002.1Standard non polar33892256
Phenylalanylaspartic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3332.0Semi standard non polar33892256
Phenylalanylaspartic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3081.6Standard non polar33892256
Phenylalanylaspartic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3162.1Semi standard non polar33892256
Phenylalanylaspartic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3053.5Standard non polar33892256
Phenylalanylaspartic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3300.7Semi standard non polar33892256
Phenylalanylaspartic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3074.6Standard non polar33892256
Phenylalanylaspartic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3157.7Semi standard non polar33892256
Phenylalanylaspartic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3030.7Standard non polar33892256
Phenylalanylaspartic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC(=O)O)C(=O)O3282.3Semi standard non polar33892256
Phenylalanylaspartic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC(=O)O)C(=O)O3099.5Standard non polar33892256
Phenylalanylaspartic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3519.8Semi standard non polar33892256
Phenylalanylaspartic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3255.2Standard non polar33892256
Phenylalanylaspartic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)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)C3335.7Semi standard non polar33892256
Phenylalanylaspartic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)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)C3219.0Standard non polar33892256
Phenylalanylaspartic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3503.5Semi standard non polar33892256
Phenylalanylaspartic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3297.2Standard non polar33892256
Phenylalanylaspartic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3502.6Semi standard non polar33892256
Phenylalanylaspartic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3277.2Standard non polar33892256
Phenylalanylaspartic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3694.3Semi standard non polar33892256
Phenylalanylaspartic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3452.6Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Phenylalanylaspartic 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 - Phenylalanylaspartic acid 10V, Negative-QTOFsplash10-0170-0290000000-5309c9f78c8f610782a72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylalanylaspartic acid 20V, Negative-QTOFsplash10-000i-9610000000-fce958762e97a4c44a542021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylalanylaspartic acid 40V, Negative-QTOFsplash10-0006-9300000000-59ad5ef25724d19a265d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylalanylaspartic acid 10V, Positive-QTOFsplash10-01x0-0590000000-18c036617850b405c8ae2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylalanylaspartic acid 20V, Positive-QTOFsplash10-006x-6900000000-0c92d629fcdd99d528c02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylalanylaspartic acid 40V, Positive-QTOFsplash10-0006-9500000000-b0f83b14c11571c14ceb2021-09-23Wishart 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 Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer
details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
  2. Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
  3. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB112011
KNApSAcK IDNot Available
Chemspider ID5360768
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6992643
PDB IDNot Available
ChEBI ID73631
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