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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:36:46 UTC
Update Date2021-10-01 22:05:34 UTC
HMDB IDHMDB0253760
Secondary Accession NumbersNone
Metabolite Identification
Common NameKallidin
DescriptionKallidin belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Based on a literature review a significant number of articles have been published on Kallidin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Kallidin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Kallidin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC56H85N17O12
Average Molecular Weight1188.403
Monoisotopic Molecular Weight1187.656361245
IUPAC Name2-[2-({1-[2-(2-{2-[(1-{1-[2-(2,6-diaminohexanamido)-5-[(diaminomethylidene)amino]pentanoyl]pyrrolidine-2-carbonyl}pyrrolidin-2-yl)formamido]acetamido}-3-phenylpropanamido)-3-hydroxypropanoyl]pyrrolidin-2-yl}formamido)-3-phenylpropanamido]-5-[(diaminomethylidene)amino]pentanoic acid
Traditional Namekallidin
CAS Registry NumberNot Available
SMILES
NCCCCC(N)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(O)=O
InChI Identifier
InChI=1S/C56H85N17O12/c57-24-8-7-18-36(58)46(76)67-37(19-9-25-63-55(59)60)51(81)73-29-13-23-44(73)53(83)72-28-11-21-42(72)49(79)65-32-45(75)66-39(30-34-14-3-1-4-15-34)47(77)70-41(33-74)52(82)71-27-12-22-43(71)50(80)69-40(31-35-16-5-2-6-17-35)48(78)68-38(54(84)85)20-10-26-64-56(61)62/h1-6,14-17,36-44,74H,7-13,18-33,57-58H2,(H,65,79)(H,66,75)(H,67,76)(H,68,78)(H,69,80)(H,70,77)(H,84,85)(H4,59,60,63)(H4,61,62,64)
InChI KeyFYSKZKQBTVLYEQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.
KingdomOrganic compounds
Super ClassOrganic Polymers
ClassPolypeptides
Sub ClassNot Available
Direct ParentPolypeptides
Alternative Parents
Substituents
  • Polypeptide
  • Alpha peptide
  • Phenylalanine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Proline or derivatives
  • Alpha-amino acid amide
  • N-substituted-alpha-amino acid
  • Amphetamine or derivatives
  • Alpha-amino acid or derivatives
  • Pyrrolidine-2-carboxamide
  • Pyrrolidine carboxylic acid or derivatives
  • N-acylpyrrolidine
  • Monocyclic benzene moiety
  • Fatty acyl
  • Fatty amide
  • Benzenoid
  • N-acyl-amine
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Secondary carboxylic acid amide
  • Guanidine
  • Carboxamide group
  • Amino acid
  • Amino acid or derivatives
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Monocarboxylic acid or derivatives
  • Carboximidamide
  • Amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Alcohol
  • Organic oxide
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Primary amine
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP10(-1.8) g/LALOGPS
logP10(-7) g/LChemAxon
logS10(-4.4) g/LALOGPS
pKa (Strongest Acidic)3.39ChemAxon
pKa (Strongest Basic)11.31ChemAxon
Physiological Charge3ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area473.9 ŲChemAxon
Rotatable Bond Count33ChemAxon
Refractivity309.11 m³·mol⁻¹ChemAxon
Polarizability125.31 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Spectral Properties

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9194
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkKallidin
METLIN IDNot Available
PubChem Compound9569
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 References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Enzymes

General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
High affinity receptor for INSL5. Also acts as receptor for RLN3/relaxin-3, as well as bradykinin and kallidin. Binding of the ligand inhibit cAMP accumulation
Gene Name:
RXFP4
Uniprot ID:
Q8TDU9
Molecular weight:
41141.0
General function:
Involved in catalytic activity
Specific function:
Plays a role in the cellular breakdown of insulin, IAPP, glucagon, bradykinin, kallidin and other peptides, and thereby plays a role in intercellular peptide signaling. Degrades amyloid formed by APP and IAPP. May play a role in the degradation and clearance of naturally secreted amyloid beta-protein by neurons and microglia
Gene Name:
IDE
Uniprot ID:
P14735
Molecular weight:
117967.5
General function:
Not Available
Specific function:
High affinity receptor for INSL5. Also acts as receptor for RLN3/relaxin-3, as well as bradykinin and kallidin. Binding of the ligand inhibit cAMP accumulation (By similarity).
Gene Name:
RXFP4
Uniprot ID:
Q7TQP4
Molecular weight:
45459.635
General function:
Not Available
Specific function:
Glandular kallikreins cleave Met-Lys and Arg-Ser bonds in kininogen to release Lys-bradykinin.
Gene Name:
KLK2
Uniprot ID:
P20151
Molecular weight:
28670.77
General function:
Not Available
Specific function:
Glandular kallikreins cleave Met-Lys and Arg-Ser bonds in kininogen to release Lys-bradykinin.
Gene Name:
KLK1
Uniprot ID:
Q07276
Molecular weight:
28236.69
General function:
Not Available
Specific function:
Glandular kallikreins cleave Met-Lys and Arg-Ser bonds in kininogen to release Lys-bradykinin.
Gene Name:
KLK1
Uniprot ID:
P06870
Molecular weight:
28889.425
General function:
Not Available
Specific function:
Glandular kallikreins cleave Met-Lys and Arg-Ser bonds in kininogen to release Lys-bradykinin.
Gene Name:
KLK1E2
Uniprot ID:
Q6H321
Molecular weight:
29392.2