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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-06 21:02:08 UTC
Update Date2021-09-14 15:41:37 UTC
HMDB IDHMDB0028694
Secondary Accession Numbers
  • HMDB28694
Metabolite Identification
Common NameAlanylphenylalanine
DescriptionAlanylphenylalanine, also known as AF or L-ala-L-phe, belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Alanylphenylalanine 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 alanylphenylalanine a potential biomarker for the consumption of these foods. Alanylphenylalanine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Alanylphenylalanine.
Structure
Data?1582753327
Synonyms
ValueSource
AFChEBI
L-Ala-L-pheChEBI
Alanylphenylalanine, (beta-ala)-isomerHMDB
L-Alanyl-L-phenylalanineHMDB
Alanylphenylalanine, (DL-pheala)-isomerHMDB
a-F DipeptideHMDB
AF dipeptideHMDB
Ala-pheHMDB
Alanine phenylalanine dipeptideHMDB
Alanine-phenylalanine dipeptideHMDB
Alanyl-phenylalanineHMDB
N-AlanylphenylalanineHMDB
N-L-Alanyl-L-phenylalanineHMDB
NSC 89630HMDB
AlanylphenylalanineChEBI
Chemical FormulaC12H16N2O3
Average Molecular Weight236.271
Monoisotopic Molecular Weight236.116092383
IUPAC Name(2S)-2-[(2S)-2-aminopropanamido]-3-phenylpropanoic acid
Traditional Name(2S)-2-[(2S)-2-aminopropanamido]-3-phenylpropanoic acid
CAS Registry Number3061-90-3
SMILES
C[C@H](N)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
InChI Identifier
InChI=1S/C12H16N2O3/c1-8(13)11(15)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)/t8-,10-/m0/s1
InChI KeyOMNVYXHOSHNURL-WPRPVWTQSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentPeptides
Alternative Parents
Substituents
  • Alpha peptide
  • Phenylalanine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • 3-phenylpropanoic-acid
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • Monocyclic benzene moiety
  • Benzenoid
  • Amino acid or derivatives
  • Amino acid
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Amine
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxide
  • Primary amine
  • 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-1.72Extrapolated
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.99 g/LALOGPS
logP-1ALOGPS
logP-1.7ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)3.79ChemAxon
pKa (Strongest Basic)8.39ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area92.42 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity62.41 m³·mol⁻¹ChemAxon
Polarizability24.41 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]+157.32430932474
DeepCCS[M-H]-154.92930932474
DeepCCS[M-2H]-187.84130932474
DeepCCS[M+Na]+163.31630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AlanylphenylalanineC[C@H](N)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O3451.9Standard polar33892256
AlanylphenylalanineC[C@H](N)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O1971.7Standard non polar33892256
AlanylphenylalanineC[C@H](N)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O2091.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Alanylphenylalanine,1TMS,isomer #1C[C@H](N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C2048.4Semi standard non polar33892256
Alanylphenylalanine,1TMS,isomer #2C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O2123.9Semi standard non polar33892256
Alanylphenylalanine,1TMS,isomer #3C[C@H](N)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C2051.6Semi standard non polar33892256
Alanylphenylalanine,2TMS,isomer #1C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C2117.6Semi standard non polar33892256
Alanylphenylalanine,2TMS,isomer #1C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C2107.2Standard non polar33892256
Alanylphenylalanine,2TMS,isomer #1C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C2709.4Standard polar33892256
Alanylphenylalanine,2TMS,isomer #2C[C@H](N)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C2048.3Semi standard non polar33892256
Alanylphenylalanine,2TMS,isomer #2C[C@H](N)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C2137.2Standard non polar33892256
Alanylphenylalanine,2TMS,isomer #2C[C@H](N)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C2930.1Standard polar33892256
Alanylphenylalanine,2TMS,isomer #3C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2271.1Semi standard non polar33892256
Alanylphenylalanine,2TMS,isomer #3C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2200.4Standard non polar33892256
Alanylphenylalanine,2TMS,isomer #3C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2885.5Standard polar33892256
Alanylphenylalanine,2TMS,isomer #4C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C2134.8Semi standard non polar33892256
Alanylphenylalanine,2TMS,isomer #4C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C2170.3Standard non polar33892256
Alanylphenylalanine,2TMS,isomer #4C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C2733.4Standard polar33892256
Alanylphenylalanine,3TMS,isomer #1C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2257.2Semi standard non polar33892256
Alanylphenylalanine,3TMS,isomer #1C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2252.8Standard non polar33892256
Alanylphenylalanine,3TMS,isomer #1C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2594.8Standard polar33892256
Alanylphenylalanine,3TMS,isomer #2C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C2113.2Semi standard non polar33892256
Alanylphenylalanine,3TMS,isomer #2C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C2195.8Standard non polar33892256
Alanylphenylalanine,3TMS,isomer #2C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C2510.1Standard polar33892256
Alanylphenylalanine,3TMS,isomer #3C[C@@H](C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2212.8Semi standard non polar33892256
Alanylphenylalanine,3TMS,isomer #3C[C@@H](C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2303.9Standard non polar33892256
Alanylphenylalanine,3TMS,isomer #3C[C@@H](C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2634.8Standard polar33892256
Alanylphenylalanine,4TMS,isomer #1C[C@@H](C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2281.7Semi standard non polar33892256
Alanylphenylalanine,4TMS,isomer #1C[C@@H](C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2344.2Standard non polar33892256
Alanylphenylalanine,4TMS,isomer #1C[C@@H](C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2445.7Standard polar33892256
Alanylphenylalanine,1TBDMS,isomer #1C[C@H](N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C2301.9Semi standard non polar33892256
Alanylphenylalanine,1TBDMS,isomer #2C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O2353.1Semi standard non polar33892256
Alanylphenylalanine,1TBDMS,isomer #3C[C@H](N)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C2294.1Semi standard non polar33892256
Alanylphenylalanine,2TBDMS,isomer #1C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C2576.4Semi standard non polar33892256
Alanylphenylalanine,2TBDMS,isomer #1C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C2518.9Standard non polar33892256
Alanylphenylalanine,2TBDMS,isomer #1C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C2899.0Standard polar33892256
Alanylphenylalanine,2TBDMS,isomer #2C[C@H](N)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2537.0Semi standard non polar33892256
Alanylphenylalanine,2TBDMS,isomer #2C[C@H](N)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2526.0Standard non polar33892256
Alanylphenylalanine,2TBDMS,isomer #2C[C@H](N)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3059.7Standard polar33892256
Alanylphenylalanine,2TBDMS,isomer #3C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2732.5Semi standard non polar33892256
Alanylphenylalanine,2TBDMS,isomer #3C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2576.4Standard non polar33892256
Alanylphenylalanine,2TBDMS,isomer #3C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2978.7Standard polar33892256
Alanylphenylalanine,2TBDMS,isomer #4C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C2595.9Semi standard non polar33892256
Alanylphenylalanine,2TBDMS,isomer #4C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C2556.9Standard non polar33892256
Alanylphenylalanine,2TBDMS,isomer #4C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C2914.4Standard polar33892256
Alanylphenylalanine,3TBDMS,isomer #1C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2957.3Semi standard non polar33892256
Alanylphenylalanine,3TBDMS,isomer #1C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2809.8Standard non polar33892256
Alanylphenylalanine,3TBDMS,isomer #1C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2873.7Standard polar33892256
Alanylphenylalanine,3TBDMS,isomer #2C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2804.4Semi standard non polar33892256
Alanylphenylalanine,3TBDMS,isomer #2C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2774.6Standard non polar33892256
Alanylphenylalanine,3TBDMS,isomer #2C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2853.1Standard polar33892256
Alanylphenylalanine,3TBDMS,isomer #3C[C@@H](C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2930.9Semi standard non polar33892256
Alanylphenylalanine,3TBDMS,isomer #3C[C@@H](C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2841.0Standard non polar33892256
Alanylphenylalanine,3TBDMS,isomer #3C[C@@H](C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2896.9Standard polar33892256
Alanylphenylalanine,4TBDMS,isomer #1C[C@@H](C(=O)N([C@@H](CC1=CC=CC=C1)C(=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)C3142.9Semi standard non polar33892256
Alanylphenylalanine,4TBDMS,isomer #1C[C@@H](C(=O)N([C@@H](CC1=CC=CC=C1)C(=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)C3056.2Standard non polar33892256
Alanylphenylalanine,4TBDMS,isomer #1C[C@@H](C(=O)N([C@@H](CC1=CC=CC=C1)C(=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)C2821.2Standard polar33892256
Spectra

GC-MS Spectra

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

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Alanylphenylalanine 20V, Negative-QTOFsplash10-000i-9010000000-35b82a5fa10913c68b292021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alanylphenylalanine 40V, Negative-QTOFsplash10-000i-9000000000-3f50df9b1236f653ab8c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alanylphenylalanine 40V, Positive-QTOFsplash10-000i-9000000000-5f7975bc57e1c7ec14522021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alanylphenylalanine 40V, Positive-QTOFsplash10-00di-1900000000-d576b7f32fb9c0c8e48b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alanylphenylalanine 10V, Negative-QTOFsplash10-000i-0090000000-abe4533c9175841ed0d82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alanylphenylalanine 20V, Positive-QTOFsplash10-01b9-0900000000-ad37a96fb9621075d0d72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alanylphenylalanine 10V, Positive-QTOFsplash10-014r-0960000000-7188f4870eda4b395c922021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylphenylalanine 10V, Positive-QTOFsplash10-00ko-6390000000-06a5c5d24cbf9f8f9d3e2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylphenylalanine 20V, Positive-QTOFsplash10-0006-9400000000-10a33d249a0709c9d3fb2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylphenylalanine 40V, Positive-QTOFsplash10-0006-9200000000-c95b823b2dd3aad1d9732019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylphenylalanine 10V, Negative-QTOFsplash10-000i-0290000000-305480b31b247d5b73422019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylphenylalanine 20V, Negative-QTOFsplash10-01w3-4940000000-a04ffceef8a736629f912019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylphenylalanine 40V, Negative-QTOFsplash10-00dl-9500000000-adbfcaebd9533f1bc99b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylphenylalanine 10V, Positive-QTOFsplash10-00ri-0940000000-9b765485cf6a374ec2b62021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylphenylalanine 20V, Positive-QTOFsplash10-00di-2900000000-37bd2aaf097f5fe95b092021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylphenylalanine 40V, Positive-QTOFsplash10-006x-9800000000-e605b708c3dae274b0882021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylphenylalanine 10V, Negative-QTOFsplash10-000i-4190000000-b42e4f708b9e1d53fbc92021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylphenylalanine 20V, Negative-QTOFsplash10-000g-9500000000-8aa4d216248eb13b0b1a2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylphenylalanine 40V, Negative-QTOFsplash10-0006-9500000000-ae0fc27c4db5d3de85912021-10-11Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart 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 IDFDB111753
KNApSAcK IDNot Available
Chemspider ID87414
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound96814
PDB IDNot Available
ChEBI ID73807
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. Pingitore F, Wesdemiotis C: Characterization of dipeptide isomers by tandem mass spectrometry of their mono- versus dilithiated complexes. Anal Chem. 2005 Mar 15;77(6):1796-806. [PubMed:15762588 ]
  2. Dunbar RC, Steill JD, Polfer NC, Oomens J: Peptide length, steric effects, and ion solvation govern zwitterion stabilization in barium-chelated di- and tripeptides. J Phys Chem B. 2009 Aug 6;113(31):10552-4. doi: 10.1021/jp905060n. [PubMed:19606889 ]
  3. Li J, Waldron KC: Estimation of the pH-independent binding constants of alanylphenylalanine and leucylphenylalanine stereoisomers with beta-cyclodextrin in the presence of urea. Electrophoresis. 1999 Jan;20(1):171-9. [PubMed:10065974 ]
  4. David VA, Deutch AH, Sloma A, Pawlyk D, Ally A, Durham DR: Cloning, sequencing and expression of the gene encoding the extracellular neutral protease, vibriolysin, of Vibrio proteolyticus. Gene. 1992 Mar 1;112(1):107-12. [PubMed:1551587 ]
  5. Polfer NC, Oomens J, Dunbar RC: Alkali metal complexes of the dipeptides PheAla and AlaPhe: IRMPD spectroscopy. Chemphyschem. 2008 Mar 14;9(4):579-89. doi: 10.1002/cphc.200700700. [PubMed:18293344 ]
  6. Verteeg DH, Witter A: Isolation and identification of alpha-aspartyl-serine, alanylphenylalanine and isoleucylleucine from calf brain stem. J Neurochem. 1970 Jan;17(1):41-52. [PubMed:5494038 ]
  7. Dragomir IC, Measey TJ, Hagarman AM, Schweitzer-Stenner R: Environment-controlled interchromophore charge transfer transitions in dipeptides probed by UV Absorption and electronic circular dichroism spectroscopy. J Phys Chem B. 2006 Jul 6;110(26):13235-41. [PubMed:16805637 ]