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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-06 21:02:54 UTC
Update Date2021-09-14 15:45:45 UTC
HMDB IDHMDB0028898
Secondary Accession Numbers
  • HMDB28898
Metabolite Identification
Common NameHistidylvaline
DescriptionHistidylvaline is a dipeptide composed of histidine and valine. 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?1582753352
Synonyms
ValueSource
Histidinyl-valineChEBI
HVChEBI
L-His-L-valChEBI
H-V DipeptideHMDB
HV DipeptideHMDB
His-valHMDB
Histidine valine dipeptideHMDB
Histidine-valine dipeptideHMDB
HistidinylvalineHMDB
Histidyl-valineHMDB
L-Histidinyl-L-valineHMDB
L-Histidyl-L-valineHMDB
N-HistidinylvalineHMDB
N-HistidylvalineHMDB
N-L-Histidinyl-L-valineHMDB
N-L-Histidyl-L-valineHMDB
HistidylvalineChEBI
Chemical FormulaC11H18N4O3
Average Molecular Weight254.29
Monoisotopic Molecular Weight254.137890456
IUPAC Name(2S)-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-3-methylbutanoic acid
Traditional Name(2S)-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-3-methylbutanoic acid
CAS Registry Number76019-15-3
SMILES
CC(C)[C@H](NC(=O)[C@@H](N)CC1=CNC=N1)C(O)=O
InChI Identifier
InChI=1S/C11H18N4O3/c1-6(2)9(11(17)18)15-10(16)8(12)3-7-4-13-5-14-7/h4-6,8-9H,3,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t8-,9-/m0/s1
InChI KeyVLDVBZICYBVQHB-IUCAKERBSA-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
  • Histidine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Valine or derivatives
  • N-acyl-l-alpha-amino acid
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Imidazolyl carboxylic acid derivative
  • Aralkylamine
  • Fatty amide
  • Fatty acyl
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Carboxamide group
  • Amino acid or derivatives
  • Amino acid
  • Secondary carboxylic acid amide
  • Carboxylic acid salt
  • Azacycle
  • Carboxylic acid
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Primary aliphatic amine
  • Organic zwitterion
  • Organic salt
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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-3.22Extrapolated
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility6.2 g/LALOGPS
logP-2.4ALOGPS
logP-2.9ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)3.54ChemAxon
pKa (Strongest Basic)7.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area121.1 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity63.79 m³·mol⁻¹ChemAxon
Polarizability26.23 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]+161.95630932474
DeepCCS[M-H]-159.59830932474
DeepCCS[M-2H]-192.48530932474
DeepCCS[M+Na]+168.04930932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
HistidylvalineCC(C)[C@H](NC(=O)[C@@H](N)CC1=CNC=N1)C(O)=O3195.5Standard polar33892256
HistidylvalineCC(C)[C@H](NC(=O)[C@@H](N)CC1=CNC=N1)C(O)=O2101.2Standard non polar33892256
HistidylvalineCC(C)[C@H](NC(=O)[C@@H](N)CC1=CNC=N1)C(O)=O2411.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Histidylvaline,1TMS,isomer #1CC(C)[C@H](NC(=O)[C@@H](N)CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C2341.5Semi standard non polar33892256
Histidylvaline,1TMS,isomer #2CC(C)[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C)C(=O)O2400.3Semi standard non polar33892256
Histidylvaline,1TMS,isomer #3CC(C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C2266.6Semi standard non polar33892256
Histidylvaline,1TMS,isomer #4CC(C)[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)C(=O)O2445.1Semi standard non polar33892256
Histidylvaline,2TMS,isomer #1CC(C)[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C2385.4Semi standard non polar33892256
Histidylvaline,2TMS,isomer #1CC(C)[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C2318.5Standard non polar33892256
Histidylvaline,2TMS,isomer #2CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C2278.0Semi standard non polar33892256
Histidylvaline,2TMS,isomer #2CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C2254.6Standard non polar33892256
Histidylvaline,2TMS,isomer #3CC(C)[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C2457.7Semi standard non polar33892256
Histidylvaline,2TMS,isomer #3CC(C)[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C2238.7Standard non polar33892256
Histidylvaline,2TMS,isomer #4CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C)[Si](C)(C)C2311.5Semi standard non polar33892256
Histidylvaline,2TMS,isomer #4CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C)[Si](C)(C)C2352.0Standard non polar33892256
Histidylvaline,2TMS,isomer #5CC(C)[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N[Si](C)(C)C)C(=O)O2484.4Semi standard non polar33892256
Histidylvaline,2TMS,isomer #5CC(C)[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N[Si](C)(C)C)C(=O)O2317.2Standard non polar33892256
Histidylvaline,2TMS,isomer #6CC(C)[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2494.7Semi standard non polar33892256
Histidylvaline,2TMS,isomer #6CC(C)[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2421.2Standard non polar33892256
Histidylvaline,2TMS,isomer #7CC(C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C2386.8Semi standard non polar33892256
Histidylvaline,2TMS,isomer #7CC(C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C2301.3Standard non polar33892256
Histidylvaline,3TMS,isomer #1CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C)[Si](C)(C)C2319.2Semi standard non polar33892256
Histidylvaline,3TMS,isomer #1CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C)[Si](C)(C)C2372.3Standard non polar33892256
Histidylvaline,3TMS,isomer #2CC(C)[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C2487.2Semi standard non polar33892256
Histidylvaline,3TMS,isomer #2CC(C)[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C2335.2Standard non polar33892256
Histidylvaline,3TMS,isomer #3CC(C)[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2442.5Semi standard non polar33892256
Histidylvaline,3TMS,isomer #3CC(C)[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2431.1Standard non polar33892256
Histidylvaline,3TMS,isomer #4CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C2395.6Semi standard non polar33892256
Histidylvaline,3TMS,isomer #4CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C2334.2Standard non polar33892256
Histidylvaline,3TMS,isomer #5CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N[Si](C)(C)C)[Si](C)(C)C2425.2Semi standard non polar33892256
Histidylvaline,3TMS,isomer #5CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N[Si](C)(C)C)[Si](C)(C)C2391.5Standard non polar33892256
Histidylvaline,3TMS,isomer #6CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2418.0Semi standard non polar33892256
Histidylvaline,3TMS,isomer #6CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2484.6Standard non polar33892256
Histidylvaline,3TMS,isomer #7CC(C)[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2624.2Semi standard non polar33892256
Histidylvaline,3TMS,isomer #7CC(C)[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2458.9Standard non polar33892256
Histidylvaline,4TMS,isomer #1CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N[Si](C)(C)C)[Si](C)(C)C2442.6Semi standard non polar33892256
Histidylvaline,4TMS,isomer #1CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N[Si](C)(C)C)[Si](C)(C)C2428.1Standard non polar33892256
Histidylvaline,4TMS,isomer #2CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2467.6Semi standard non polar33892256
Histidylvaline,4TMS,isomer #2CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2495.5Standard non polar33892256
Histidylvaline,4TMS,isomer #3CC(C)[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2597.4Semi standard non polar33892256
Histidylvaline,4TMS,isomer #3CC(C)[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2485.6Standard non polar33892256
Histidylvaline,4TMS,isomer #4CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2549.9Semi standard non polar33892256
Histidylvaline,4TMS,isomer #4CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2547.7Standard non polar33892256
Histidylvaline,5TMS,isomer #1CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2618.7Semi standard non polar33892256
Histidylvaline,5TMS,isomer #1CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2576.6Standard non polar33892256
Histidylvaline,1TBDMS,isomer #1CC(C)[C@H](NC(=O)[C@@H](N)CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C2585.5Semi standard non polar33892256
Histidylvaline,1TBDMS,isomer #2CC(C)[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C(C)(C)C)C(=O)O2600.3Semi standard non polar33892256
Histidylvaline,1TBDMS,isomer #3CC(C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C(C)(C)C2502.4Semi standard non polar33892256
Histidylvaline,1TBDMS,isomer #4CC(C)[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O2704.8Semi standard non polar33892256
Histidylvaline,2TBDMS,isomer #1CC(C)[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2816.9Semi standard non polar33892256
Histidylvaline,2TBDMS,isomer #1CC(C)[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2739.4Standard non polar33892256
Histidylvaline,2TBDMS,isomer #2CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C(C)(C)C2761.0Semi standard non polar33892256
Histidylvaline,2TBDMS,isomer #2CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C(C)(C)C2670.9Standard non polar33892256
Histidylvaline,2TBDMS,isomer #3CC(C)[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C2923.4Semi standard non polar33892256
Histidylvaline,2TBDMS,isomer #3CC(C)[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C2622.3Standard non polar33892256
Histidylvaline,2TBDMS,isomer #4CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2759.5Semi standard non polar33892256
Histidylvaline,2TBDMS,isomer #4CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2757.3Standard non polar33892256
Histidylvaline,2TBDMS,isomer #5CC(C)[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N[Si](C)(C)C(C)(C)C)C(=O)O2948.7Semi standard non polar33892256
Histidylvaline,2TBDMS,isomer #5CC(C)[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N[Si](C)(C)C(C)(C)C)C(=O)O2691.8Standard non polar33892256
Histidylvaline,2TBDMS,isomer #6CC(C)[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2908.4Semi standard non polar33892256
Histidylvaline,2TBDMS,isomer #6CC(C)[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2808.3Standard non polar33892256
Histidylvaline,2TBDMS,isomer #7CC(C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C2850.0Semi standard non polar33892256
Histidylvaline,2TBDMS,isomer #7CC(C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C2659.8Standard non polar33892256
Histidylvaline,3TBDMS,isomer #1CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2986.6Semi standard non polar33892256
Histidylvaline,3TBDMS,isomer #1CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2918.7Standard non polar33892256
Histidylvaline,3TBDMS,isomer #2CC(C)[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3120.1Semi standard non polar33892256
Histidylvaline,3TBDMS,isomer #2CC(C)[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2899.9Standard non polar33892256
Histidylvaline,3TBDMS,isomer #3CC(C)[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3137.4Semi standard non polar33892256
Histidylvaline,3TBDMS,isomer #3CC(C)[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2967.2Standard non polar33892256
Histidylvaline,3TBDMS,isomer #4CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C3055.8Semi standard non polar33892256
Histidylvaline,3TBDMS,isomer #4CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C2875.1Standard non polar33892256
Histidylvaline,3TBDMS,isomer #5CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3102.0Semi standard non polar33892256
Histidylvaline,3TBDMS,isomer #5CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2937.1Standard non polar33892256
Histidylvaline,3TBDMS,isomer #6CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3082.3Semi standard non polar33892256
Histidylvaline,3TBDMS,isomer #6CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3016.4Standard non polar33892256
Histidylvaline,3TBDMS,isomer #7CC(C)[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3282.2Semi standard non polar33892256
Histidylvaline,3TBDMS,isomer #7CC(C)[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2980.0Standard non polar33892256
Histidylvaline,4TBDMS,isomer #1CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3283.1Semi standard non polar33892256
Histidylvaline,4TBDMS,isomer #1CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3129.8Standard non polar33892256
Histidylvaline,4TBDMS,isomer #2CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3328.9Semi standard non polar33892256
Histidylvaline,4TBDMS,isomer #2CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3163.5Standard non polar33892256
Histidylvaline,4TBDMS,isomer #3CC(C)[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3454.7Semi standard non polar33892256
Histidylvaline,4TBDMS,isomer #3CC(C)[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3175.5Standard non polar33892256
Histidylvaline,4TBDMS,isomer #4CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3440.0Semi standard non polar33892256
Histidylvaline,4TBDMS,isomer #4CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3205.3Standard non polar33892256
Histidylvaline,5TBDMS,isomer #1CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3646.0Semi standard non polar33892256
Histidylvaline,5TBDMS,isomer #1CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3412.9Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Histidylvaline 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 - Histidylvaline 10V, Negative-QTOFsplash10-0udi-0190000000-8bf9ff39c58c497d35fe2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Histidylvaline 20V, Negative-QTOFsplash10-014i-4920000000-e60123d830c30d0229362021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Histidylvaline 40V, Negative-QTOFsplash10-00kf-9100000000-a79d3cced8d3e5dab7cc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Histidylvaline 10V, Positive-QTOFsplash10-08g0-0940000000-102d3931ebb3be5b89fc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Histidylvaline 20V, Positive-QTOFsplash10-03di-3900000000-7dbc163af9a44079a6fa2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Histidylvaline 40V, Positive-QTOFsplash10-03di-9800000000-a0e7246046297ca4c7812021-09-24Wishart 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)BothColorectal Cancer details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal 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 IDFDB111927
KNApSAcK IDNot Available
Chemspider ID5384763
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7021870
PDB IDNot Available
ChEBI ID74060
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