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Human Metabolome Database Version 3.5

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Showing metabocard for Tetragastrin (HMDB05775)

Record Information
Version 3.5
Creation Date 2006-12-19 14:02:33 -0700
Update Date 2013-02-08 17:14:16 -0700
HMDB ID HMDB05775
Secondary Accession Numbers None
Metabolite Identification
Common Name Tetragastrin
Description Tetragastrin is the C-terminal tetrapeptide of gastrin. It is the smallest peptide fragment of gastrin which has the same physiological and pharmacological activity as gastrin.
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. Carbobenzoxy-TRP-met-asp-phe-amide
  2. Gatratet
  3. L-Tryptophyl-L-methionyl-L-aspartylphenyl-Alaninamide
Chemical Formula C29H36N6O6S
Average Molecular Weight 596.698
Monoisotopic Molecular Weight 596.241703604
IUPAC Name (3S)-3-[(2S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanamido]-3-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}propanoic acid
Traditional IUPAC Name (3S)-3-[(2S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanamido]-3-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}propanoic acid
CAS Registry Number 1947-37-1
SMILES CSCC[C@H](NC(=O)[C@@H](N)CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O
InChI Identifier InChI=1S/C29H36N6O6S/c1-42-12-11-22(33-27(39)20(30)14-18-16-32-21-10-6-5-9-19(18)21)28(40)35-24(15-25(36)37)29(41)34-23(26(31)38)13-17-7-3-2-4-8-17/h2-10,16,20,22-24,32H,11-15,30H2,1H3,(H2,31,38)(H,33,39)(H,34,41)(H,35,40)(H,36,37)/t20-,22-,23-,24-/m0/s1
InChI Key RGYLYUZOGHTBRF-BIHRQFPBSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Amino Acids, Peptides, and Analogues
Class Peptides
Sub Class N/A
Other Descriptors
  • Aromatic Heteropolycyclic Compounds
Substituents
  • 1,3 Aminoalcohol
  • Amphetamine Or Derivative
  • Carboxamide Group
  • Carboxylic Acid
  • Indole
  • N Acyl Alpha Amino Acid
  • N Substituted Alpha Amino Acid
  • Primary Aliphatic Amine (Alkylamine)
  • Primary Carboxylic Acid Amide
  • Pyrrole
  • Secondary Carboxylic Acid Amide
  • Thioether
  • Triptan
  • Tryptamine
Direct Parent Peptides
Ontology
Status Expected and Not Quantified
Origin
  • Endogenous
Biofunction Not Available
Application Not Available
Cellular locations Not Available
Physical Properties
State Solid
Experimental Properties
Property Value Reference
Melting Point Not Available Not Available
Boiling Point Not Available Not Available
Water Solubility Not Available Not Available
LogP Not Available Not Available
Predicted Properties
Property Value Source
Water Solubility 0.0048 g/L ALOGPS
LogP -0.41 ALOGPS
LogP -1.8 ChemAxon
LogS -5.09 ALOGPS
pKa (strongest acidic) 3.7 ChemAxon
pKa (strongest basic) 7.66 ChemAxon
Hydrogen Acceptor Count 7 ChemAxon
Hydrogen Donor Count 7 ChemAxon
Polar Surface Area 209.5 A2 ChemAxon
Rotatable Bond Count 16 ChemAxon
Refractivity 157.66 ChemAxon
Polarizability 62.16 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge 0 ChemAxon
Spectra
Not Available
Biological Properties
Cellular Locations Not Available
Biofluid Locations Not Available
Tissue Location Not Available
Pathways Not Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease References None
Associated OMIM IDs None
DrugBank ID Not Available
Phenol Explorer Compound ID Not Available
Phenol Explorer Metabolite ID Not Available
FoodDB ID FDB023765
KNApSAcK ID Not Available
Chemspider ID 393888 Link_out
KEGG Compound ID Not Available
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
NuGOwiki Link HMDB05775 Link_out
Metagene Link HMDB05775 Link_out
METLIN ID Not Available
PubChem Compound 446569 Link_out
PDB ID Not Available
ChEBI ID 298115 Link_out
References
Synthesis Reference Hardy, P. M.; Kenner, G. W.; Sheppard, R. C.; MacLeod, J. K.; Morley, J. S. Therapeutical acylated tetrapeptides. (1965), 58 pp. BE 665591 19651217 CAN 64:104706 AN 1966:104706
Material Safety Data Sheet (MSDS) Download (PDF)
General References Not Available