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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:40:15 UTC
Update Date2021-09-26 22:57:27 UTC
HMDB IDHMDB0247646
Secondary Accession NumbersNone
Metabolite Identification
Common NameAtrial natriuretic factor prohormone (8-33)
DescriptionBased on a literature review very few articles have been published on Atrial natriuretic factor prohormone (8-33). This compound has been identified in human blood as reported by (PMID: 31557052 ). Atrial natriuretic factor prohormone (8-33) is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Atrial natriuretic factor prohormone (8-33) 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 FormulaC104H168N38O33S2
Average Molecular Weight2542.84
Monoisotopic Molecular Weight2541.20774237
IUPAC Name2-[2-(2-{2-[(52-{2-[2-(2-amino-5-carbamimidamidopentanamido)-3-hydroxypropanamido]-3-hydroxypropanamido}-49-benzyl-28,37-bis(butan-2-yl)-31,40-bis(3-carbamimidamidopropyl)-19-(2-carbamoylethyl)-34-(carboxymethyl)-16-(hydroxymethyl)-22-methyl-10-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaazacyclotripentacontan-4-yl)formamido]-3-carbamoylpropanamido}-3-hydroxypropanamido)-3-phenylpropanamido]-5-carbamimidamidopentanoic acid
Traditional Name2-[2-(2-{2-[(52-{2-[2-(2-amino-5-carbamimidamidopentanamido)-3-hydroxypropanamido]-3-hydroxypropanamido}-49-benzyl-31,40-bis(3-carbamimidamidopropyl)-19-(2-carbamoylethyl)-34-(carboxymethyl)-16-(hydroxymethyl)-22-methyl-10-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecaoxo-28,37-bis(sec-butyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaazacyclotripentacontan-4-yl)formamido]-3-carbamoylpropanamido}-3-hydroxypropanamido)-3-phenylpropanamido]-5-carbamimidamidopentanoic acid
CAS Registry NumberNot Available
SMILES
CCC(C)C1NC(=O)C(CCCNC(N)=N)NC(=O)C(CC(O)=O)NC(=O)C(NC(=O)C(CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CSSCC(NC(=O)CNC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)CNC1=O)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCNC(N)=N)C(O)=O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(N)CCCNC(N)=N)C(C)CC
InChI Identifier
InChI=1S/C104H168N38O33S2/c1-8-51(5)80-98(172)124-41-75(150)125-53(7)82(156)129-59(28-29-72(106)147)87(161)137-66(44-143)86(160)123-42-77(152)127-61(34-50(3)4)84(158)122-43-78(153)128-70(96(170)134-64(37-73(107)148)91(165)138-68(46-145)93(167)133-63(36-55-22-14-11-15-23-55)90(164)131-60(100(174)175)27-19-33-119-104(114)115)48-176-177-49-71(140-95(169)69(47-146)139-94(168)67(45-144)136-83(157)56(105)24-16-30-116-101(108)109)97(171)132-62(35-54-20-12-10-13-21-54)85(159)121-39-74(149)120-40-76(151)126-57(25-17-31-117-102(110)111)88(162)142-81(52(6)9-2)99(173)135-65(38-79(154)155)92(166)130-58(89(163)141-80)26-18-32-118-103(112)113/h10-15,20-23,50-53,56-71,80-81,143-146H,8-9,16-19,24-49,105H2,1-7H3,(H2,106,147)(H2,107,148)(H,120,149)(H,121,159)(H,122,158)(H,123,160)(H,124,172)(H,125,150)(H,126,151)(H,127,152)(H,128,153)(H,129,156)(H,130,166)(H,131,164)(H,132,171)(H,133,167)(H,134,170)(H,135,173)(H,136,157)(H,137,161)(H,138,165)(H,139,168)(H,140,169)(H,141,163)(H,142,162)(H,154,155)(H,174,175)(H4,108,109,116)(H4,110,111,117)(H4,112,113,118)(H4,114,115,119)
InChI KeyWUFHQKHAKHCKJG-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot 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
logP-1.7ALOGPS
logP-24ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)-0.75ChemAxon
pKa (Strongest Basic)12.58ChemAxon
Physiological Charge3ChemAxon
Hydrogen Acceptor Count46ChemAxon
Hydrogen Donor Count44ChemAxon
Polar Surface Area1184.62 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity666.23 m³·mol⁻¹ChemAxon
Polarizability257.57 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Atrial natriuretic factor prohormone (8-33) 10V, Positive-QTOFsplash10-006x-0020190000-2932cc6c9c3a07324ebd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Atrial natriuretic factor prohormone (8-33) 20V, Positive-QTOFsplash10-05dl-0142190000-bddd7add3466d1e2b1d42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Atrial natriuretic factor prohormone (8-33) 40V, Positive-QTOFsplash10-01qc-8893210001-5351c886aad973532a752021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Atrial natriuretic factor prohormone (8-33) 10V, Negative-QTOFsplash10-0006-0011390000-77f0999177957a7df9d82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Atrial natriuretic factor prohormone (8-33) 20V, Negative-QTOFsplash10-00b9-1020930000-f72cb617842e705f0a772021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Atrial natriuretic factor prohormone (8-33) 40V, Negative-QTOFsplash10-006x-9521400001-a42919e33d70aef17f582021-10-12Wishart LabView Spectrum

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 NMR1H NMR Spectrum (1D, 200 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, 300 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 NMR13C NMR Spectrum (1D, 400 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 NMR1H NMR Spectrum (1D, 500 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 NMR13C NMR Spectrum (1D, 600 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 NMR1H NMR Spectrum (1D, 700 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, 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 NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound155886892
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 ]