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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2009-11-30 15:52:35 UTC
Update Date2021-09-14 15:37:02 UTC
HMDB IDHMDB0013302
Secondary Accession Numbers
  • HMDB13302
Metabolite Identification
Common NamePhenylalanylphenylalanine
DescriptionPhenylalanylphenylalanine (Phe-Phe) is a peptide made of two phenylalanine molecules. Phenylalanine is an essential amino acid and the precursor for the amino acid tyrosine. Like tyrosine, it is the precursor of catecholamines in the body (tyramine, dopamine, epinephrine and norepinephrine). The psychotropic drugs (mescaline, morphine, codeine, and papaverine) also have phenylalanine as a constituent. Phenylalanine is a precursor of the neurotransmitters called catecholamines, which are adrenalin-like substances. Phenylalanine is highly concentrated in the human brain and plasma. The Phe-Phe recognition motif of Alzheimer's amyloid-beta peptide is the smallest peptide able to assemble into higher-order structures (PMID: 17172307 ).
Structure
Data?1582753106
Synonyms
ValueSource
(2S)-2-{[(2S)-2-amino-3-phenylpropanoyl]amino}-3-phenylpropanoic acidChEBI
FFChEBI
H-L-Phe-L-phe-OHChEBI
H-Phe-phe-OHChEBI
L-Phe-L-pheChEBI
(2S)-2-{[(2S)-2-amino-3-phenylpropanoyl]amino}-3-phenylpropanoateGenerator
(Phenylalanyl)phenylalanineHMDB
DiphenylalanineHMDB
F-F DipeptideHMDB
FF DipeptideHMDB
L,L-DiphenylalanineHMDB
L-Phe-L-phe-OHHMDB
L-Phenylalanyl-L-phenylalanineHMDB
N-L-Phenylalanyl-L-phenylalanineHMDB
N-PhenylalanylphenylalanineHMDB
Phe-pheHMDB
Phenylalanine phenylalanine dipeptideHMDB
Phenylalanine-phenylalanine dipeptideHMDB
Phenylalanyl-phenylalanineHMDB
PhenylalanylphenylalanineChEBI
Chemical FormulaC18H20N2O3
Average Molecular Weight312.369
Monoisotopic Molecular Weight312.147392512
IUPAC Name(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-phenylpropanoic acid
Traditional Name(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-phenylpropanoic acid
CAS Registry Number2577-40-4
SMILES
N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
InChI Identifier
InChI=1S/C18H20N2O3/c19-15(11-13-7-3-1-4-8-13)17(21)20-16(18(22)23)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12,19H2,(H,20,21)(H,22,23)/t15-,16-/m0/s1
InChI KeyGKZIWHRNKRBEOH-HOTGVXAUSA-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
  • N-acyl-alpha-amino acid
  • N-acyl-l-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • 3-phenylpropanoic-acid
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • Aralkylamine
  • Monocyclic benzene moiety
  • Fatty amide
  • Fatty acyl
  • Benzenoid
  • Amino acid or derivatives
  • Carboxamide group
  • Carboxylic acid salt
  • Amino acid
  • Secondary carboxylic acid amide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic salt
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Amine
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Organic zwitterion
  • Primary amine
  • Organopnictogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

Route of exposure

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 Solubility0.043 g/LALOGPS
logP10(-0.27) g/LALOGPS
logP10(-0.067) g/LChemAxon
logS10(-3.9) g/LALOGPS
pKa (Strongest Acidic)3.78ChemAxon
pKa (Strongest Basic)8.01ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area92.42 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity87.03 m³·mol⁻¹ChemAxon
Polarizability33.56 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PhenylalanylphenylalanineN[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O4031.0Standard polar33892256
PhenylalanylphenylalanineN[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O2289.7Standard non polar33892256
PhenylalanylphenylalanineN[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O2782.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Phenylalanylphenylalanine,1TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC1=CC=CC=C12626.1Semi standard non polar33892256
Phenylalanylphenylalanine,1TMS,isomer #2C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O2689.5Semi standard non polar33892256
Phenylalanylphenylalanine,1TMS,isomer #3C[Si](C)(C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[C@@H](CC1=CC=CC=C1)C(=O)O2635.6Semi standard non polar33892256
Phenylalanylphenylalanine,2TMS,isomer #1C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C2659.3Semi standard non polar33892256
Phenylalanylphenylalanine,2TMS,isomer #1C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C2612.5Standard non polar33892256
Phenylalanylphenylalanine,2TMS,isomer #1C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C3506.1Standard polar33892256
Phenylalanylphenylalanine,2TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C2594.0Semi standard non polar33892256
Phenylalanylphenylalanine,2TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C2615.3Standard non polar33892256
Phenylalanylphenylalanine,2TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C3652.8Standard polar33892256
Phenylalanylphenylalanine,2TMS,isomer #3C[Si](C)(C)N([C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C2800.3Semi standard non polar33892256
Phenylalanylphenylalanine,2TMS,isomer #3C[Si](C)(C)N([C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C2725.0Standard non polar33892256
Phenylalanylphenylalanine,2TMS,isomer #3C[Si](C)(C)N([C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C3670.3Standard polar33892256
Phenylalanylphenylalanine,2TMS,isomer #4C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C2670.9Semi standard non polar33892256
Phenylalanylphenylalanine,2TMS,isomer #4C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C2678.7Standard non polar33892256
Phenylalanylphenylalanine,2TMS,isomer #4C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C3561.5Standard polar33892256
Phenylalanylphenylalanine,3TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C2793.4Semi standard non polar33892256
Phenylalanylphenylalanine,3TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C2718.6Standard non polar33892256
Phenylalanylphenylalanine,3TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C3321.2Standard polar33892256
Phenylalanylphenylalanine,3TMS,isomer #2C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C2647.3Semi standard non polar33892256
Phenylalanylphenylalanine,3TMS,isomer #2C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C2665.4Standard non polar33892256
Phenylalanylphenylalanine,3TMS,isomer #2C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C3264.5Standard polar33892256
Phenylalanylphenylalanine,3TMS,isomer #3C[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CC=CC=C1)C(=O)O2791.7Semi standard non polar33892256
Phenylalanylphenylalanine,3TMS,isomer #3C[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CC=CC=C1)C(=O)O2781.2Standard non polar33892256
Phenylalanylphenylalanine,3TMS,isomer #3C[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CC=CC=C1)C(=O)O3395.0Standard polar33892256
Phenylalanylphenylalanine,4TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2819.2Semi standard non polar33892256
Phenylalanylphenylalanine,4TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2799.8Standard non polar33892256
Phenylalanylphenylalanine,4TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3149.5Standard polar33892256
Phenylalanylphenylalanine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC1=CC=CC=C12904.2Semi standard non polar33892256
Phenylalanylphenylalanine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O2905.9Semi standard non polar33892256
Phenylalanylphenylalanine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[C@@H](CC1=CC=CC=C1)C(=O)O2906.5Semi standard non polar33892256
Phenylalanylphenylalanine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C3101.6Semi standard non polar33892256
Phenylalanylphenylalanine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C3001.0Standard non polar33892256
Phenylalanylphenylalanine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C3623.7Standard polar33892256
Phenylalanylphenylalanine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C3120.1Semi standard non polar33892256
Phenylalanylphenylalanine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C3006.7Standard non polar33892256
Phenylalanylphenylalanine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C3731.4Standard polar33892256
Phenylalanylphenylalanine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N([C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C3261.2Semi standard non polar33892256
Phenylalanylphenylalanine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N([C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C3067.6Standard non polar33892256
Phenylalanylphenylalanine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N([C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C3686.8Standard polar33892256
Phenylalanylphenylalanine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C3119.6Semi standard non polar33892256
Phenylalanylphenylalanine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C3046.0Standard non polar33892256
Phenylalanylphenylalanine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C3659.0Standard polar33892256
Phenylalanylphenylalanine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3460.9Semi standard non polar33892256
Phenylalanylphenylalanine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3265.6Standard non polar33892256
Phenylalanylphenylalanine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3490.4Standard polar33892256
Phenylalanylphenylalanine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)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)C3298.0Semi standard non polar33892256
Phenylalanylphenylalanine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)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)C3222.6Standard non polar33892256
Phenylalanylphenylalanine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)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)C3491.3Standard polar33892256
Phenylalanylphenylalanine,3TBDMS,isomer #3CC(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](CC1=CC=CC=C1)C(=O)O3450.8Semi standard non polar33892256
Phenylalanylphenylalanine,3TBDMS,isomer #3CC(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](CC1=CC=CC=C1)C(=O)O3303.5Standard non polar33892256
Phenylalanylphenylalanine,3TBDMS,isomer #3CC(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](CC1=CC=CC=C1)C(=O)O3553.2Standard polar33892256
Phenylalanylphenylalanine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)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)C3622.3Semi standard non polar33892256
Phenylalanylphenylalanine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)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)C3485.4Standard non polar33892256
Phenylalanylphenylalanine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)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)C3427.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Phenylalanylphenylalanine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phenylalanylphenylalanine 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 - Phenylalanylphenylalanine 10V, Positive-QTOFsplash10-03di-0659000000-2ea890b75b0b712a28182021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylalanylphenylalanine 20V, Positive-QTOFsplash10-006x-7900000000-2c1f0b9be17a3ca8be0d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylalanylphenylalanine 40V, Positive-QTOFsplash10-002f-9600000000-f47c1b3ad7e2a330a7c22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylalanylphenylalanine 10V, Negative-QTOFsplash10-03di-0129000000-fb15b06ad7556b02f9e52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylalanylphenylalanine 20V, Negative-QTOFsplash10-03dm-4922000000-fcfe1e5ee3e54e1a7e9a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylalanylphenylalanine 40V, Negative-QTOFsplash10-0f96-6910000000-e05747bda02a2e69e53d2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Feces
  • Saliva
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot Available
Normal
      Not Available
details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedBoth
Normal
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
UrineDetected and Quantified0.03 umol/mmol creatinineAdult (>18 years old)BothNormal 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 IDFDB029369
KNApSAcK IDNot Available
Chemspider ID5361193
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6993089
PDB IDNot Available
ChEBI ID72723
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. Authors unspecified: [Proceedings of the Swiss Society of Gynecology and Obstetrics, annual meeting. Interlaken, 13-15 June 1991]. Arch Gynecol Obstet. 1991;249 Suppl:S1-189. [PubMed:1796831 ]
  2. de Groot NS, Parella T, Aviles FX, Vendrell J, Ventura S: Ile-phe dipeptide self-assembly: clues to amyloid formation. Biophys J. 2007 Mar 1;92(5):1732-41. doi: 10.1529/biophysj.106.096677. Epub 2006 Dec 15. [PubMed:17172307 ]