Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 21:03:13 UTC
Update Date2021-09-14 15:45:52 UTC
HMDB IDHMDB0028975
Secondary Accession Numbers
  • HMDB28975
Metabolite Identification
Common NameMethionyl-Histidine
DescriptionMethionyl-Histidine is a dipeptide composed of methionine and histidine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite.
Structure
Data?1582753361
Synonyms
ValueSource
L-Methionyl-L-histidineHMDB
m-H DipeptideHMDB
Met-hisHMDB
Methionine histidine dipeptideHMDB
Methionine-histidine dipeptideHMDB
MethionylhistidineHMDB
MH DipeptideHMDB
MH PeptideHMDB
Wheylin-1 peptideHMDB
2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-3-(1H-imidazol-5-yl)propanoateHMDB
2-{[2-amino-1-hydroxy-4-(methylsulphanyl)butylidene]amino}-3-(1H-imidazol-5-yl)propanoateHMDB
2-{[2-amino-1-hydroxy-4-(methylsulphanyl)butylidene]amino}-3-(1H-imidazol-5-yl)propanoic acidHMDB
Chemical FormulaC11H18N4O3S
Average Molecular Weight286.351
Monoisotopic Molecular Weight286.109961152
IUPAC Name2-[2-amino-4-(methylsulfanyl)butanamido]-3-(1H-imidazol-5-yl)propanoic acid
Traditional Name2-[2-amino-4-(methylsulfanyl)butanamido]-3-(3H-imidazol-4-yl)propanoic acid
CAS Registry NumberNot Available
SMILES
CSCCC(N)C(=O)NC(CC1=CN=CN1)C(O)=O
InChI Identifier
InChI=1S/C11H18N4O3S/c1-19-3-2-8(12)10(16)15-9(11(17)18)4-7-5-13-6-14-7/h5-6,8-9H,2-4,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)
InChI KeyMWAYJIAKVUBKKP-UHFFFAOYSA-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
  • Methionine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Imidazolyl carboxylic acid derivative
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Heteroaromatic compound
  • Azole
  • Imidazole
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Organoheterocyclic compound
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Azacycle
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Amine
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic oxide
  • Organonitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Organosulfur compound
  • Primary amine
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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-3.27Extrapolated
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.74 g/LALOGPS
logP-2.2ALOGPS
logP-3.4ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)3.49ChemAxon
pKa (Strongest Basic)8.43ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area121.1 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity72.45 m³·mol⁻¹ChemAxon
Polarizability29.49 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
DarkChem[M+H]+166.26531661259
DarkChem[M-H]-164.54531661259
DeepCCS[M+H]+160.58430932474
DeepCCS[M-H]-158.22530932474
DeepCCS[M-2H]-191.11130932474
DeepCCS[M+Na]+166.95430932474
AllCCS[M+H]+164.232859911
AllCCS[M+H-H2O]+161.232859911
AllCCS[M+NH4]+167.032859911
AllCCS[M+Na]+167.832859911
AllCCS[M-H]-164.032859911
AllCCS[M+Na-2H]-164.432859911
AllCCS[M+HCOO]-164.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methionyl-HistidineCSCCC(N)C(=O)NC(CC1=CN=CN1)C(O)=O3450.0Standard polar33892256
Methionyl-HistidineCSCCC(N)C(=O)NC(CC1=CN=CN1)C(O)=O2407.0Standard non polar33892256
Methionyl-HistidineCSCCC(N)C(=O)NC(CC1=CN=CN1)C(O)=O2888.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Methionyl-Histidine,1TMS,isomer #1CSCCC(N)C(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C2712.4Semi standard non polar33892256
Methionyl-Histidine,1TMS,isomer #2CSCCC(N[Si](C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)O2764.7Semi standard non polar33892256
Methionyl-Histidine,1TMS,isomer #3CSCCC(N)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C2658.2Semi standard non polar33892256
Methionyl-Histidine,1TMS,isomer #4CSCCC(N)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O2779.9Semi standard non polar33892256
Methionyl-Histidine,2TMS,isomer #1CSCCC(N[Si](C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C2746.3Semi standard non polar33892256
Methionyl-Histidine,2TMS,isomer #1CSCCC(N[Si](C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C2510.5Standard non polar33892256
Methionyl-Histidine,2TMS,isomer #2CSCCC(N)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C2637.5Semi standard non polar33892256
Methionyl-Histidine,2TMS,isomer #2CSCCC(N)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C2525.8Standard non polar33892256
Methionyl-Histidine,2TMS,isomer #3CSCCC(N)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C2774.7Semi standard non polar33892256
Methionyl-Histidine,2TMS,isomer #3CSCCC(N)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C2504.7Standard non polar33892256
Methionyl-Histidine,2TMS,isomer #4CSCCC(C(=O)NC(CC1=CN=C[NH]1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2825.1Semi standard non polar33892256
Methionyl-Histidine,2TMS,isomer #4CSCCC(C(=O)NC(CC1=CN=C[NH]1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2697.9Standard non polar33892256
Methionyl-Histidine,2TMS,isomer #5CSCCC(N[Si](C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C2702.9Semi standard non polar33892256
Methionyl-Histidine,2TMS,isomer #5CSCCC(N[Si](C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C2605.2Standard non polar33892256
Methionyl-Histidine,2TMS,isomer #6CSCCC(N[Si](C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O2822.0Semi standard non polar33892256
Methionyl-Histidine,2TMS,isomer #6CSCCC(N[Si](C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O2590.7Standard non polar33892256
Methionyl-Histidine,2TMS,isomer #7CSCCC(N)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C2732.1Semi standard non polar33892256
Methionyl-Histidine,2TMS,isomer #7CSCCC(N)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C2616.8Standard non polar33892256
Methionyl-Histidine,3TMS,isomer #1CSCCC(C(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2787.0Semi standard non polar33892256
Methionyl-Histidine,3TMS,isomer #1CSCCC(C(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2645.9Standard non polar33892256
Methionyl-Histidine,3TMS,isomer #2CSCCC(N[Si](C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C2676.3Semi standard non polar33892256
Methionyl-Histidine,3TMS,isomer #2CSCCC(N[Si](C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C2589.5Standard non polar33892256
Methionyl-Histidine,3TMS,isomer #3CSCCC(N[Si](C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C2794.9Semi standard non polar33892256
Methionyl-Histidine,3TMS,isomer #3CSCCC(N[Si](C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C2589.2Standard non polar33892256
Methionyl-Histidine,3TMS,isomer #4CSCCC(N)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2711.9Semi standard non polar33892256
Methionyl-Histidine,3TMS,isomer #4CSCCC(N)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2633.3Standard non polar33892256
Methionyl-Histidine,3TMS,isomer #5CSCCC(C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2778.3Semi standard non polar33892256
Methionyl-Histidine,3TMS,isomer #5CSCCC(C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2724.3Standard non polar33892256
Methionyl-Histidine,3TMS,isomer #6CSCCC(C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2939.9Semi standard non polar33892256
Methionyl-Histidine,3TMS,isomer #6CSCCC(C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2735.1Standard non polar33892256
Methionyl-Histidine,3TMS,isomer #7CSCCC(N[Si](C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C2801.5Semi standard non polar33892256
Methionyl-Histidine,3TMS,isomer #7CSCCC(N[Si](C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C2684.9Standard non polar33892256
Methionyl-Histidine,4TMS,isomer #1CSCCC(C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2787.8Semi standard non polar33892256
Methionyl-Histidine,4TMS,isomer #1CSCCC(C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2722.6Standard non polar33892256
Methionyl-Histidine,4TMS,isomer #2CSCCC(C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2887.4Semi standard non polar33892256
Methionyl-Histidine,4TMS,isomer #2CSCCC(C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2743.7Standard non polar33892256
Methionyl-Histidine,4TMS,isomer #3CSCCC(N[Si](C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2757.5Semi standard non polar33892256
Methionyl-Histidine,4TMS,isomer #3CSCCC(N[Si](C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2701.2Standard non polar33892256
Methionyl-Histidine,4TMS,isomer #4CSCCC(C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2927.3Semi standard non polar33892256
Methionyl-Histidine,4TMS,isomer #4CSCCC(C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2827.2Standard non polar33892256
Methionyl-Histidine,5TMS,isomer #1CSCCC(C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2924.1Semi standard non polar33892256
Methionyl-Histidine,5TMS,isomer #1CSCCC(C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2845.4Standard non polar33892256
Methionyl-Histidine,1TBDMS,isomer #1CSCCC(N)C(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C2963.3Semi standard non polar33892256
Methionyl-Histidine,1TBDMS,isomer #2CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)O2982.0Semi standard non polar33892256
Methionyl-Histidine,1TBDMS,isomer #3CSCCC(N)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C2895.1Semi standard non polar33892256
Methionyl-Histidine,1TBDMS,isomer #4CSCCC(N)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O3038.9Semi standard non polar33892256
Methionyl-Histidine,2TBDMS,isomer #1CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C3210.6Semi standard non polar33892256
Methionyl-Histidine,2TBDMS,isomer #1CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C2930.7Standard non polar33892256
Methionyl-Histidine,2TBDMS,isomer #2CSCCC(N)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3123.3Semi standard non polar33892256
Methionyl-Histidine,2TBDMS,isomer #2CSCCC(N)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2940.1Standard non polar33892256
Methionyl-Histidine,2TBDMS,isomer #3CSCCC(N)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3285.3Semi standard non polar33892256
Methionyl-Histidine,2TBDMS,isomer #3CSCCC(N)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2951.1Standard non polar33892256
Methionyl-Histidine,2TBDMS,isomer #4CSCCC(C(=O)NC(CC1=CN=C[NH]1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3257.9Semi standard non polar33892256
Methionyl-Histidine,2TBDMS,isomer #4CSCCC(C(=O)NC(CC1=CN=C[NH]1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3048.2Standard non polar33892256
Methionyl-Histidine,2TBDMS,isomer #5CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C3167.1Semi standard non polar33892256
Methionyl-Histidine,2TBDMS,isomer #5CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C2984.6Standard non polar33892256
Methionyl-Histidine,2TBDMS,isomer #6CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O3314.9Semi standard non polar33892256
Methionyl-Histidine,2TBDMS,isomer #6CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O2998.9Standard non polar33892256
Methionyl-Histidine,2TBDMS,isomer #7CSCCC(N)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3243.1Semi standard non polar33892256
Methionyl-Histidine,2TBDMS,isomer #7CSCCC(N)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3006.6Standard non polar33892256
Methionyl-Histidine,3TBDMS,isomer #1CSCCC(C(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3471.4Semi standard non polar33892256
Methionyl-Histidine,3TBDMS,isomer #1CSCCC(C(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3179.3Standard non polar33892256
Methionyl-Histidine,3TBDMS,isomer #2CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3359.6Semi standard non polar33892256
Methionyl-Histidine,3TBDMS,isomer #2CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3145.4Standard non polar33892256
Methionyl-Histidine,3TBDMS,isomer #3CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3480.1Semi standard non polar33892256
Methionyl-Histidine,3TBDMS,isomer #3CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3189.0Standard non polar33892256
Methionyl-Histidine,3TBDMS,isomer #4CSCCC(N)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3418.4Semi standard non polar33892256
Methionyl-Histidine,3TBDMS,isomer #4CSCCC(N)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3215.2Standard non polar33892256
Methionyl-Histidine,3TBDMS,isomer #5CSCCC(C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3440.1Semi standard non polar33892256
Methionyl-Histidine,3TBDMS,isomer #5CSCCC(C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3235.1Standard non polar33892256
Methionyl-Histidine,3TBDMS,isomer #6CSCCC(C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3626.6Semi standard non polar33892256
Methionyl-Histidine,3TBDMS,isomer #6CSCCC(C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3284.8Standard non polar33892256
Methionyl-Histidine,3TBDMS,isomer #7CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3502.3Semi standard non polar33892256
Methionyl-Histidine,3TBDMS,isomer #7CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3242.2Standard non polar33892256
Methionyl-Histidine,4TBDMS,isomer #1CSCCC(C(=O)N(C(CC1=CN=C[NH]1)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)C3634.1Semi standard non polar33892256
Methionyl-Histidine,4TBDMS,isomer #1CSCCC(C(=O)N(C(CC1=CN=C[NH]1)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)C3377.3Standard non polar33892256
Methionyl-Histidine,4TBDMS,isomer #2CSCCC(C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3771.3Semi standard non polar33892256
Methionyl-Histidine,4TBDMS,isomer #2CSCCC(C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3441.8Standard non polar33892256
Methionyl-Histidine,4TBDMS,isomer #3CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3628.3Semi standard non polar33892256
Methionyl-Histidine,4TBDMS,isomer #3CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3415.1Standard non polar33892256
Methionyl-Histidine,4TBDMS,isomer #4CSCCC(C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3798.2Semi standard non polar33892256
Methionyl-Histidine,4TBDMS,isomer #4CSCCC(C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3492.5Standard non polar33892256
Methionyl-Histidine,5TBDMS,isomer #1CSCCC(C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)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)C3952.9Semi standard non polar33892256
Methionyl-Histidine,5TBDMS,isomer #1CSCCC(C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)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)C3658.2Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methionyl-Histidine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uec-9620000000-a8dbfe4936b3c17b71f12017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methionyl-Histidine GC-MS (1 TMS) - 70eV, Positivesplash10-0h9u-9412000000-03a7c9374a71d8b45cbd2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methionyl-Histidine 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 - Methionyl-Histidine 10V, Positive-QTOFsplash10-0f79-0590000000-250773a0b88cbf6bc4da2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methionyl-Histidine 20V, Positive-QTOFsplash10-0k9i-5920000000-b051167737e88b5de7112017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methionyl-Histidine 40V, Positive-QTOFsplash10-0pbl-9200000000-c041078fe4875cf468c32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methionyl-Histidine 10V, Negative-QTOFsplash10-000j-5190000000-b74a554dca708ee306562017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methionyl-Histidine 20V, Negative-QTOFsplash10-0002-9220000000-4d1df50ae3ce169d1ad22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methionyl-Histidine 40V, Negative-QTOFsplash10-0002-9200000000-255fa5aba54cd0130c7b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methionyl-Histidine 10V, Positive-QTOFsplash10-000i-0090000000-6260ee24f6c007b8accd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methionyl-Histidine 20V, Positive-QTOFsplash10-01p9-7960000000-6e022336805bfee2cb8c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methionyl-Histidine 40V, Positive-QTOFsplash10-0btc-9100000000-01025f6ce6a4175b6eb22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methionyl-Histidine 10V, Negative-QTOFsplash10-000i-0090000000-28a7f15222d73033a7db2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methionyl-Histidine 20V, Negative-QTOFsplash10-0r00-5900000000-47d32705f205b173e9e22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methionyl-Histidine 40V, Negative-QTOFsplash10-07vi-9600000000-c3eee207d136e2b8985b2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111996
KNApSAcK IDNot Available
Chemspider ID13641015
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21263171
PDB IDNot Available
ChEBI IDNot Available
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