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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 10:47:46 UTC
Update Date2021-10-01 21:54:56 UTC
HMDB IDHMDB0252762
Secondary Accession NumbersNone
Metabolite Identification
Common NameGlucagon
DescriptionFT-0626717 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 very few articles have been published on FT-0626717. This compound has been identified in human blood as reported by (PMID: 31557052 ). Glucagon is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Glucagon 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 FormulaC153H225N43O49S
Average Molecular Weight3482.8
Monoisotopic Molecular Weight3480.615701971
IUPAC Name2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(6-amino-2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-amino-3-(1H-imidazol-5-yl)propanamido]-3-hydroxypropanamido}-4-carbamoylbutanamido)acetamido]-3-hydroxybutanamido}-3-phenylpropanamido)-3-hydroxybutanamido]-3-hydroxypropanamido}-3-carboxypropanamido)-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido}hexanamido)-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido}-3-carboxypropanamido)-3-hydroxypropanamido]-5-carbamimidamidopentanamido}-5-carbamimidamidopentanamido)propanamido]-4-carbamoylbutanamido}-3-carboxypropanamido)-3-phenylpropanamido]-3-methylbutanamido}-4-carbamoylbutanamido)-3-(1H-indol-3-yl)propanamido]-4-methylpentanamido}-4-(methylsulfanyl)butanamido)-3-carbamoylpropanamido]-3-hydroxybutanoic acid
Traditional Name2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(6-amino-2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-amino-3-(3H-imidazol-4-yl)propanamido]-3-hydroxypropanamido}-4-carbamoylbutanamido)acetamido]-3-hydroxybutanamido}-3-phenylpropanamido)-3-hydroxybutanamido]-3-hydroxypropanamido}-3-carboxypropanamido)-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido}hexanamido)-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido}-3-carboxypropanamido)-3-hydroxypropanamido]-5-carbamimidamidopentanamido}-5-carbamimidamidopentanamido)propanamido]-4-carbamoylbutanamido}-3-carboxypropanamido)-3-phenylpropanamido]-3-methylbutanamido}-4-carbamoylbutanamido)-3-(1H-indol-3-yl)propanamido]-4-methylpentanamido}-4-(methylsulfanyl)butanamido)-3-carbamoylpropanamido]-3-hydroxybutanoic acid
CAS Registry NumberNot Available
SMILES
CSCCC(NC(=O)C(CC(C)C)NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(O)=O)NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C(CO)NC(=O)C(CC(O)=O)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CC(O)=O)NC(=O)C(CO)NC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C(N)CC1=CN=CN1)C(C)O)C(C)O)C(C)C)C(=O)NC(CC(N)=O)C(=O)NC(C(C)O)C(O)=O
InChI Identifier
InChI=1S/C153H225N43O49S/c1-72(2)52-97(133(226)176-96(47-51-246-11)132(225)184-104(60-115(159)209)143(236)196-123(78(10)203)151(244)245)179-137(230)103(58-83-64-167-89-29-19-18-28-87(83)89)183-131(224)95(43-46-114(158)208)177-148(241)120(74(5)6)194-141(234)101(54-79-24-14-12-15-25-79)182-138(231)105(61-117(211)212)185-130(223)94(42-45-113(157)207)171-124(217)75(7)170-127(220)91(31-22-49-165-152(160)161)172-128(221)92(32-23-50-166-153(162)163)174-146(239)110(69-199)191-140(233)107(63-119(215)216)186-134(227)98(53-73(3)4)178-135(228)99(56-81-33-37-85(204)38-34-81)180-129(222)90(30-20-21-48-154)173-145(238)109(68-198)190-136(229)100(57-82-35-39-86(205)40-36-82)181-139(232)106(62-118(213)214)187-147(240)111(70-200)192-150(243)122(77(9)202)195-142(235)102(55-80-26-16-13-17-27-80)188-149(242)121(76(8)201)193-116(210)66-168-126(219)93(41-44-112(156)206)175-144(237)108(67-197)189-125(218)88(155)59-84-65-164-71-169-84/h12-19,24-29,33-40,64-65,71-78,88,90-111,120-123,167,197-205H,20-23,30-32,41-63,66-70,154-155H2,1-11H3,(H2,156,206)(H2,157,207)(H2,158,208)(H2,159,209)(H,164,169)(H,168,219)(H,170,220)(H,171,217)(H,172,221)(H,173,238)(H,174,239)(H,175,237)(H,176,226)(H,177,241)(H,178,228)(H,179,230)(H,180,222)(H,181,232)(H,182,231)(H,183,224)(H,184,225)(H,185,223)(H,186,227)(H,187,240)(H,188,242)(H,189,218)(H,190,229)(H,191,233)(H,192,243)(H,193,210)(H,194,234)(H,195,235)(H,196,236)(H,211,212)(H,213,214)(H,215,216)(H,244,245)(H4,160,161,165)(H4,162,163,166)
InChI KeyMASNOZXLGMXCHN-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
  • Tyrosine or derivatives
  • Arginine or derivatives
  • Phenylalanine or derivatives
  • Histidine or derivatives
  • Glutamine or derivatives
  • Methionine or derivatives
  • Asparagine or derivatives
  • Aspartic acid or derivatives
  • Leucine or derivatives
  • Tetracarboxylic acid or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Valine or derivatives
  • Triptan
  • Alpha-amino acid amide
  • Serine or derivatives
  • Alanine or derivatives
  • Amphetamine or derivatives
  • N-substituted-alpha-amino acid
  • 3-alkylindole
  • Alpha-amino acid or derivatives
  • Indole
  • Indole or derivatives
  • Imidazolyl carboxylic acid derivative
  • Beta-hydroxy acid
  • Aralkylamine
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Fatty amide
  • Hydroxy acid
  • Fatty acyl
  • N-acyl-amine
  • Benzenoid
  • Substituted pyrrole
  • Pyrrole
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Amino acid
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Amino acid or derivatives
  • Primary carboxylic acid amide
  • Carboxamide group
  • Guanidine
  • Thioether
  • Carboximidamide
  • Sulfenyl compound
  • Dialkylthioether
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organoheterocyclic compound
  • Azacycle
  • Organosulfur compound
  • Primary amine
  • Primary alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Alcohol
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Amine
  • Primary aliphatic amine
  • Imine
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP10(-0.72) g/LALOGPS
logP10(-28) g/LChemAxon
logS10(-4.7) g/LALOGPS
pKa (Strongest Acidic)2.81ChemAxon
pKa (Strongest Basic)12.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count58ChemAxon
Hydrogen Donor Count55ChemAxon
Polar Surface Area1538.74 ŲChemAxon
Rotatable Bond Count113ChemAxon
Refractivity881.49 m³·mol⁻¹ChemAxon
Polarizability349 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available
Spectra

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
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 ID14038683
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16133228
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 ]

Only showing the first 10 proteins. There are 24 proteins in total.

Enzymes

General function:
Involved in hormone activity
Specific function:
Somatostatin inhibits the release of somatotropin
Gene Name:
SST
Uniprot ID:
P61278
Molecular weight:
12735.4
General function:
Involved in transmembrane receptor activity
Specific function:
This is a receptor for glucagon which plays a central role in regulating the level of blood glucose by controlling the rate of hepatic glucose production and insulin secretion. The activity of this receptor is mediated by G proteins which activate adenylyl cyclase and also a phosphatidylinositol-calcium second messenger system
Gene Name:
GCGR
Uniprot ID:
P47871
Molecular weight:
54008.4
General function:
Involved in transporter activity
Specific function:
May be involved in Ca(2+)-dependent exocytosis of secretory vesicles through Ca(2+) and phospholipid binding to the C2 domain or may serve as Ca(2+) sensors in the process of vesicular trafficking and exocytosis
Gene Name:
SYT7
Uniprot ID:
O43581
Molecular weight:
45501.0
General function:
Involved in ion channel activity
Specific function:
Mediates the voltage-dependent sodium ion permeability of excitable membranes. Assuming opened or closed conformations in response to the voltage difference across the membrane, the protein forms a sodium-selective channel through which Na(+) ions may pass in accordance with their electrochemical gradient
Gene Name:
SCN3A
Uniprot ID:
Q9NY46
Molecular weight:
226291.9
General function:
Involved in signal transducer activity
Specific function:
Not Available
Gene Name:
PASK
Uniprot ID:
Q96RG2
Molecular weight:
123076.4
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:
Transcriptional repressor which coordinates circadian rhythm and metabolic pathways in a heme-dependent manner. Integral component of the complex transcription machinery that governs circadian rhythmicity and forms a critical negative limb of the circadian clock by directly repressing the expression of core clock components ARTNL/BMAL1, CLOCK and CRY1. Also regulates genes involved in metabolic functions, including lipid and bile acid metabolism, adipogenesis, gluconeogenesis and the macrophage inflammatory response. Acts as a receptor for heme which stimulates its interaction with the NCOR1/HDAC3 corepressor complex, enhancing transcriptional repression. Recognizes two classes of DNA response elements within the promoter of its target genes and can bind to DNA as either monomers or homodimers, depending on the nature of the response element. Binds as a monomer to a response element composed of the consensus half-site motif 5'-[A/G]GGTCA-3' preceded by an A/T-rich 5' sequence (RevRE), or as a homodimer to a direct repeat of the core motif spaced by two nucleotides (RevDR-2). Acts as a potent competitive repressor of ROR alpha (RORA) function and regulates the levels of its ligand heme by repressing the expression of PPARGC1A, a potent inducer of heme synthesis. Regulates lipid metabolism by repressing the expression of APOC3 and by influencing the activity of sterol response element binding proteins (SREBPs); represses INSIG2 which interferes with the proteolytic activation of SREBPs which in turn govern the rhythmic expression of enzymes with key functions in sterol and fatty acid synthesis. Regulates gluconeogenesis via repression of G6PC1 and PEPCK and adipocyte differentiation via repression of PPARG. Regulates glucagon release in pancreatic alpha-cells via the AMPK-NAMPT-SIRT1 pathway and the proliferation, glucose-induced insulin secretion and expression of key lipogenic genes in pancreatic-beta cells. Positively regulates bile acid synthesis by increasing hepatic expression of CYP7A1 via repression of NR0B2 and NFIL3 which are negative regulators of CYP7A1. Modulates skeletal muscle oxidative capacity by regulating mitochondrial biogenesis and autophagy; controls mitochondrial biogenesis and respiration by interfering with the STK11-PRKAA1/2-SIRT1-PPARGC1A signaling pathway. Represses the expression of SERPINE1/PAI1, an important modulator of cardiovascular disease and the expression of inflammatory cytokines and chemokines in macrophages. Represses gene expression at a distance in macrophages by inhibiting the transcription of enhancer-derived RNAs (eRNAs). Plays a role in the circadian regulation of body temperature and negatively regulates thermogenic transcriptional programs in brown adipose tissue (BAT); imposes a circadian oscillation in BAT activity, increasing body temperature when awake and depressing thermogenesis during sleep. In concert with NR2E3, regulates transcriptional networks critical for photoreceptor development and function. In addition to its activity as a repressor, can also act as a transcriptional activator. In the ovarian granulosa cells acts as a transcriptional activator of STAR which plays a role in steroid biosynthesis. In collaboration with SP1, activates GJA1 transcription in a heme-independent manner. Represses the transcription of CYP2B10, CYP4A10 and CYP4A14 (By similarity). Represses the transcription of CES2 (By similarity). Represses and regulates the circadian expression of TSHB in a NCOR1-dependent manner (By similarity). Negatively regulates the protein stability of NR3C1 and influences the time-dependent subcellular distribution of NR3C1, thereby affecting its transcriptional regulatory activity (By similarity). Plays a critical role in the circadian control of neutrophilic inflammation in the lung; under resting, non-stress conditions, acts as a rhythmic repressor to limit inflammatory activity whereas in the presence of inflammatory triggers undergoes ubiquitin-mediated degradation thereby relieving inhibition of the inflammatory response (By similarity). Plays a key role in the circadian regulation of microglial activation and neuroinflammation; suppresses microglial activation through the NF-kappaB pathway in the central nervous system (By similarity). Plays a role in the regulation of the diurnal rhythms of lipid and protein metabolism in the skeletal muscle via transcriptional repression of genes controlling lipid and amino acid metabolism in the muscle (By similarity).
Gene Name:
NR1D1
Uniprot ID:
P20393
Molecular weight:
66804.595
General function:
Not Available
Specific function:
Has been proposed to act as a receptor for neuronostatin, a peptide derived from the somatostatin/SST precursor (PubMed:22933024). Involved in blood sugar regulation through the induction of glucagon in response to low glucose (By similarity).(Microbial infection) Required for intoxication by Pseudomonas aeruginosa exotoxin A and Campylobacter jejuni CDT. May contribute to the retrograde transport of bacterial toxins, including cholera toxin, from the trans-Golgi network to the endoplasmic reticulum.
Gene Name:
GPR107
Uniprot ID:
Q5VW38
Molecular weight:
66989.725
General function:
Not Available
Specific function:
Transcription factor with important functions in the development of the eye, nose, central nervous system and pancreas. Required for the differentiation of pancreatic islet alpha cells (PubMed:9163426). Competes with PAX4 in binding to a common element in the glucagon, insulin and somatostatin promoters. Regulates specification of the ventral neuron subtypes by establishing the correct progenitor domains (By similarity). Acts as a transcriptional repressor of NFATC1-mediated gene expression (PubMed:23990468).
Gene Name:
PAX6
Uniprot ID:
P63015
Molecular weight:
46683.075
General function:
Not Available
Specific function:
Plays an important role in the differentiation and development of pancreatic islet beta cells. Transcriptional repressor that binds to a common element in the glucagon, insulin and somatostatin promoters. Competes with PAX6 for this same promoter binding site. Isoform 2 appears to be a dominant negative form antagonizing PAX4 transcriptional activity.
Gene Name:
PAX4
Uniprot ID:
O43316
Molecular weight:
37832.295

Only showing the first 10 proteins. There are 24 proteins in total.