Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 21:02:53 UTC
Update Date2021-09-14 15:46:18 UTC
HMDB IDHMDB0028891
Secondary Accession Numbers
  • HMDB28891
Metabolite Identification
Common NameHistidylmethionine
DescriptionHistidylmethionine is a dipeptide composed of histidine and methionine. 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-methionineChEBI
HMChEBI
L-His-L-metChEBI
H-m DipeptideHMDB
HM DipeptideHMDB
His-metHMDB
Histidine methionine dipeptideHMDB
Histidine-methionine dipeptideHMDB
HistidinylmethionineHMDB
Histidyl-methionineHMDB
L-Histidinyl-L-methionineHMDB
L-Histidyl-L-methionineHMDB
N-HistidinylmethionineHMDB
N-HistidylmethionineHMDB
N-L-Histidinyl-L-methionineHMDB
N-L-Histidyl-L-methionineHMDB
HistidylmethionineChEBI
Chemical FormulaC11H18N4O3S
Average Molecular Weight286.35
Monoisotopic Molecular Weight286.10996163
IUPAC Name(2S)-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-4-(methylsulfanyl)butanoic acid
Traditional Name(2S)-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-4-(methylsulfanyl)butanoic acid
CAS Registry Number2488-11-1
SMILES
CSCC[C@H](NC(=O)[C@@H](N)CC1=CNC=N1)C(O)=O
InChI Identifier
InChI=1S/C11H18N4O3S/c1-19-3-2-9(11(17)18)15-10(16)8(12)4-7-5-13-6-14-7/h5-6,8-9H,2-4,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t8-,9-/m0/s1
InChI KeyAYIZHKDZYOSOGY-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
  • Isoleucine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • 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
  • Amino acid
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Carboxamide group
  • Azacycle
  • Carboxylic acid
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Primary amine
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organooxygen compound
  • Primary aliphatic amine
  • Organic oxide
  • Organonitrogen compound
  • 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-3.45Extrapolated
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.8 g/LALOGPS
logP-2ALOGPS
logP-3.1ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)3.5ChemAxon
pKa (Strongest Basic)7.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area121.1 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity71.88 m³·mol⁻¹ChemAxon
Polarizability29.47 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]+169.74130932474
DeepCCS[M-H]-167.38330932474
DeepCCS[M-2H]-200.2730932474
DeepCCS[M+Na]+175.83430932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
HistidylmethionineCSCC[C@H](NC(=O)[C@@H](N)CC1=CNC=N1)C(O)=O3477.4Standard polar33892256
HistidylmethionineCSCC[C@H](NC(=O)[C@@H](N)CC1=CNC=N1)C(O)=O2440.8Standard non polar33892256
HistidylmethionineCSCC[C@H](NC(=O)[C@@H](N)CC1=CNC=N1)C(O)=O2837.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Histidylmethionine,1TMS,isomer #1CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C2636.2Semi standard non polar33892256
Histidylmethionine,1TMS,isomer #2CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C)C(=O)O2696.6Semi standard non polar33892256
Histidylmethionine,1TMS,isomer #3CSCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C2559.0Semi standard non polar33892256
Histidylmethionine,1TMS,isomer #4CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)C(=O)O2790.6Semi standard non polar33892256
Histidylmethionine,2TMS,isomer #1CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C2673.9Semi standard non polar33892256
Histidylmethionine,2TMS,isomer #1CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C2625.4Standard non polar33892256
Histidylmethionine,2TMS,isomer #2CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C2547.4Semi standard non polar33892256
Histidylmethionine,2TMS,isomer #2CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C2533.4Standard non polar33892256
Histidylmethionine,2TMS,isomer #3CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C2774.4Semi standard non polar33892256
Histidylmethionine,2TMS,isomer #3CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C2515.3Standard non polar33892256
Histidylmethionine,2TMS,isomer #4CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C)[Si](C)(C)C2599.9Semi standard non polar33892256
Histidylmethionine,2TMS,isomer #4CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C)[Si](C)(C)C2655.3Standard non polar33892256
Histidylmethionine,2TMS,isomer #5CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N[Si](C)(C)C)C(=O)O2810.2Semi standard non polar33892256
Histidylmethionine,2TMS,isomer #5CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N[Si](C)(C)C)C(=O)O2633.2Standard non polar33892256
Histidylmethionine,2TMS,isomer #6CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2756.8Semi standard non polar33892256
Histidylmethionine,2TMS,isomer #6CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2775.4Standard non polar33892256
Histidylmethionine,2TMS,isomer #7CSCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C2673.5Semi standard non polar33892256
Histidylmethionine,2TMS,isomer #7CSCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C2584.7Standard non polar33892256
Histidylmethionine,3TMS,isomer #1CSCC[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)C2590.9Semi standard non polar33892256
Histidylmethionine,3TMS,isomer #1CSCC[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)C2636.1Standard non polar33892256
Histidylmethionine,3TMS,isomer #2CSCC[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)C2798.5Semi standard non polar33892256
Histidylmethionine,3TMS,isomer #2CSCC[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)C2607.9Standard non polar33892256
Histidylmethionine,3TMS,isomer #3CSCC[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)C2713.0Semi standard non polar33892256
Histidylmethionine,3TMS,isomer #3CSCC[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)C2710.9Standard non polar33892256
Histidylmethionine,3TMS,isomer #4CSCC[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)C2677.2Semi standard non polar33892256
Histidylmethionine,3TMS,isomer #4CSCC[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)C2593.4Standard non polar33892256
Histidylmethionine,3TMS,isomer #5CSCC[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)C2724.7Semi standard non polar33892256
Histidylmethionine,3TMS,isomer #5CSCC[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)C2666.5Standard non polar33892256
Histidylmethionine,3TMS,isomer #6CSCC[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)C2695.2Semi standard non polar33892256
Histidylmethionine,3TMS,isomer #6CSCC[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)C2748.8Standard non polar33892256
Histidylmethionine,3TMS,isomer #7CSCC[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)O2904.6Semi standard non polar33892256
Histidylmethionine,3TMS,isomer #7CSCC[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)O2761.7Standard non polar33892256
Histidylmethionine,4TMS,isomer #1CSCC[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)C2728.5Semi standard non polar33892256
Histidylmethionine,4TMS,isomer #1CSCC[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)C2680.3Standard non polar33892256
Histidylmethionine,4TMS,isomer #2CSCC[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)C2728.3Semi standard non polar33892256
Histidylmethionine,4TMS,isomer #2CSCC[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)C2739.5Standard non polar33892256
Histidylmethionine,4TMS,isomer #3CSCC[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)C2871.0Semi standard non polar33892256
Histidylmethionine,4TMS,isomer #3CSCC[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)C2754.7Standard non polar33892256
Histidylmethionine,4TMS,isomer #4CSCC[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)C2829.7Semi standard non polar33892256
Histidylmethionine,4TMS,isomer #4CSCC[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)C2812.5Standard non polar33892256
Histidylmethionine,5TMS,isomer #1CSCC[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)C2864.1Semi standard non polar33892256
Histidylmethionine,5TMS,isomer #1CSCC[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)C2818.5Standard non polar33892256
Histidylmethionine,1TBDMS,isomer #1CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C2866.9Semi standard non polar33892256
Histidylmethionine,1TBDMS,isomer #2CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C(C)(C)C)C(=O)O2898.3Semi standard non polar33892256
Histidylmethionine,1TBDMS,isomer #3CSCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C(C)(C)C2800.6Semi standard non polar33892256
Histidylmethionine,1TBDMS,isomer #4CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O3030.2Semi standard non polar33892256
Histidylmethionine,2TBDMS,isomer #1CSCC[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)C3125.1Semi standard non polar33892256
Histidylmethionine,2TBDMS,isomer #1CSCC[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)C3017.9Standard non polar33892256
Histidylmethionine,2TBDMS,isomer #2CSCC[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)C3050.2Semi standard non polar33892256
Histidylmethionine,2TBDMS,isomer #2CSCC[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)C2926.4Standard non polar33892256
Histidylmethionine,2TBDMS,isomer #3CSCC[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)C3263.6Semi standard non polar33892256
Histidylmethionine,2TBDMS,isomer #3CSCC[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)C2918.9Standard non polar33892256
Histidylmethionine,2TBDMS,isomer #4CSCC[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)C3054.0Semi standard non polar33892256
Histidylmethionine,2TBDMS,isomer #4CSCC[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)C3019.2Standard non polar33892256
Histidylmethionine,2TBDMS,isomer #5CSCC[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)O3259.2Semi standard non polar33892256
Histidylmethionine,2TBDMS,isomer #5CSCC[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)O3015.8Standard non polar33892256
Histidylmethionine,2TBDMS,isomer #6CSCC[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)O3213.0Semi standard non polar33892256
Histidylmethionine,2TBDMS,isomer #6CSCC[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)O3125.6Standard non polar33892256
Histidylmethionine,2TBDMS,isomer #7CSCC[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)C3166.8Semi standard non polar33892256
Histidylmethionine,2TBDMS,isomer #7CSCC[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)C2951.6Standard non polar33892256
Histidylmethionine,3TBDMS,isomer #1CSCC[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)C3271.8Semi standard non polar33892256
Histidylmethionine,3TBDMS,isomer #1CSCC[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)C3156.2Standard non polar33892256
Histidylmethionine,3TBDMS,isomer #2CSCC[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)C3458.3Semi standard non polar33892256
Histidylmethionine,3TBDMS,isomer #2CSCC[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)C3184.8Standard non polar33892256
Histidylmethionine,3TBDMS,isomer #3CSCC[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)C3433.1Semi standard non polar33892256
Histidylmethionine,3TBDMS,isomer #3CSCC[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)C3225.4Standard non polar33892256
Histidylmethionine,3TBDMS,isomer #4CSCC[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)C3370.8Semi standard non polar33892256
Histidylmethionine,3TBDMS,isomer #4CSCC[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)C3136.9Standard non polar33892256
Histidylmethionine,3TBDMS,isomer #5CSCC[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)C3409.2Semi standard non polar33892256
Histidylmethionine,3TBDMS,isomer #5CSCC[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)C3198.0Standard non polar33892256
Histidylmethionine,3TBDMS,isomer #6CSCC[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)C3372.5Semi standard non polar33892256
Histidylmethionine,3TBDMS,isomer #6CSCC[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)C3248.8Standard non polar33892256
Histidylmethionine,3TBDMS,isomer #7CSCC[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)O3602.2Semi standard non polar33892256
Histidylmethionine,3TBDMS,isomer #7CSCC[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)O3287.3Standard non polar33892256
Histidylmethionine,4TBDMS,isomer #1CSCC[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)C3578.9Semi standard non polar33892256
Histidylmethionine,4TBDMS,isomer #1CSCC[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)C3364.4Standard non polar33892256
Histidylmethionine,4TBDMS,isomer #2CSCC[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)C3605.8Semi standard non polar33892256
Histidylmethionine,4TBDMS,isomer #2CSCC[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)C3376.2Standard non polar33892256
Histidylmethionine,4TBDMS,isomer #3CSCC[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)C3777.8Semi standard non polar33892256
Histidylmethionine,4TBDMS,isomer #3CSCC[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)C3436.2Standard non polar33892256
Histidylmethionine,4TBDMS,isomer #4CSCC[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)C3740.2Semi standard non polar33892256
Histidylmethionine,4TBDMS,isomer #4CSCC[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)C3463.1Standard non polar33892256
Histidylmethionine,5TBDMS,isomer #1CSCC[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)C3937.3Semi standard non polar33892256
Histidylmethionine,5TBDMS,isomer #1CSCC[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)C3618.9Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Histidylmethionine 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 - Histidylmethionine 10V, Negative-QTOFsplash10-000i-0090000000-f44e68032047a6874c6c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Histidylmethionine 20V, Negative-QTOFsplash10-0002-9540000000-a38c945abc974732cbab2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Histidylmethionine 40V, Negative-QTOFsplash10-0005-9100000000-415e160943af75f64fba2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Histidylmethionine 10V, Positive-QTOFsplash10-000i-0490000000-8715b20c3180936149ce2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Histidylmethionine 20V, Positive-QTOFsplash10-03dr-3940000000-e7fd2a4bb6fd6d8787fb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Histidylmethionine 40V, Positive-QTOFsplash10-03di-9400000000-9dcb5204bd52c11ab3ff2021-09-22Wishart 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 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 IDFDB111920
KNApSAcK IDNot Available
Chemspider ID5730867
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7408103
PDB IDNot Available
ChEBI ID74053
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. Milovic NM, Kostic NM: Palladium(II) complexes, as synthetic peptidases, regioselectively cleave the second peptide bond "upstream" from methionine and histidine side chains. J Am Chem Soc. 2002 May 1;124(17):4759-69. [PubMed:11971725 ]
  2. Milovic NM, Dutca LM, Kostic NM: Transition-metal complexes as enzyme-like reagents for protein cleavage: complex cis-[Pt(en)(H2O)2]2+ as a new methionine-specific protease. Chemistry. 2003 Oct 17;9(20):5097-106. [PubMed:14562327 ]