Showing metabocard for Urodilatin (BMDB0096162)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:02:13 UTC
Update Date2020-04-22 18:56:27 UTC
BMDB IDBMDB0096162
Secondary Accession Numbers
  • BMDB96162
Metabolite Identification
Common NameUrodilatin
DescriptionUrodilatin 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 Urodilatin.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
ANF (95-126)MeSH, HMDB
Atrial natriuretic peptide (95-126)MeSH, HMDB
UlaritideMeSH, HMDB
Atrial natriuretic factor prohormone (95-126)MeSH, HMDB
Atriopeptin (95-126)MeSH, HMDB
ANP (95-126)MeSH, HMDB
Chemical FormulaC145H234N52O44S3
Average Molecular Weight3505.926
Monoisotopic Molecular Weight3503.683361186
IUPAC Name2-[2-(2-{2-[2-({52-[2-(2-{2-[2-(2-{2-[2-({1-[2-(2-amino-3-hydroxybutanamido)propanoyl]pyrrolidin-2-yl}formamido)-5-carbamimidamidopentanamido]-3-hydroxypropanamido}-4-methylpentanamido)-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido}-3-hydroxypropanamido)-3-hydroxypropanamido]-49-benzyl-28-(butan-2-yl)-31,40-bis(3-carbamimidamidopropyl)-19-(2-carbamoylethyl)-34-(carboxymethyl)-16-(hydroxymethyl)-22-methyl-10-(2-methylpropyl)-37-[2-(methylsulfanyl)ethyl]-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-carbamimidamidopentanamido]-3-(4-hydroxyphenyl)propanoic acid
Traditional Nameurodilatin
CAS Registry NumberNot Available
SMILES
CCC(C)C1NC(=O)C(CCCNC(N)=N)NC(=O)C(CC(O)=O)NC(=O)C(CCSC)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)NC(CC1=CC=C(O)C=C1)C(O)=O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(N)C(C)O
InChI Identifier
InChI=1S/C145H234N52O44S3/c1-11-72(6)112-137(238)171-60-106(208)172-73(7)113(214)177-86(40-41-103(146)205)122(223)190-95(63-198)116(217)170-61-108(210)175-88(51-70(2)3)114(215)169-62-109(211)176-100(133(234)187-92(56-104(147)206)127(228)193-97(65-200)130(231)186-91(54-77-27-16-13-17-28-77)126(227)180-82(31-20-45-163-142(153)154)119(220)189-94(139(240)241)55-78-36-38-79(204)39-37-78)68-243-244-69-101(134(235)185-90(53-76-25-14-12-15-26-76)115(216)168-58-105(207)167-59-107(209)174-80(29-18-43-161-140(149)150)117(218)182-87(42-50-242-10)123(224)188-93(57-110(212)213)128(229)181-85(124(225)196-112)34-23-48-166-145(159)160)195-132(233)99(67-202)194-131(232)98(66-201)192-120(221)83(32-21-46-164-143(155)156)178-118(219)81(30-19-44-162-141(151)152)179-125(226)89(52-71(4)5)184-129(230)96(64-199)191-121(222)84(33-22-47-165-144(157)158)183-135(236)102-35-24-49-197(102)138(239)74(8)173-136(237)111(148)75(9)203/h12-17,25-28,36-39,70-75,80-102,111-112,198-204H,11,18-24,29-35,40-69,148H2,1-10H3,(H2,146,205)(H2,147,206)(H,167,207)(H,168,216)(H,169,215)(H,170,217)(H,171,238)(H,172,208)(H,173,237)(H,174,209)(H,175,210)(H,176,211)(H,177,214)(H,178,219)(H,179,226)(H,180,227)(H,181,229)(H,182,218)(H,183,236)(H,184,230)(H,185,235)(H,186,231)(H,187,234)(H,188,224)(H,189,220)(H,190,223)(H,191,222)(H,192,221)(H,193,228)(H,194,232)(H,195,233)(H,196,225)(H,212,213)(H,240,241)(H4,149,150,161)(H4,151,152,162)(H4,153,154,163)(H4,155,156,164)(H4,157,158,165)(H4,159,160,166)
InChI KeyIUCCYQIEZNQWRS-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
  • Cyclic alpha peptide
  • Tyrosine or derivatives
  • Arginine or derivatives
  • Phenylalanine or derivatives
  • Asparagine or derivatives
  • Leucine or derivatives
  • Proline or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Serine or derivatives
  • 3-phenylpropanoic-acid
  • Alpha-amino acid or derivatives
  • N-substituted-alpha-amino acid
  • Amphetamine or derivatives
  • Pyrrolidine-2-carboxamide
  • N-acylpyrrolidine
  • Pyrrolidine carboxylic acid or derivatives
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Benzenoid
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Guanidine
  • Amino acid or derivatives
  • Primary carboxylic acid amide
  • Amino acid
  • Lactam
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Organic disulfide
  • Organoheterocyclic compound
  • Azacycle
  • Dialkylthioether
  • Carboxylic acid derivative
  • Carboxylic acid
  • Thioether
  • Carboximidamide
  • Sulfenyl compound
  • Primary amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Imine
  • Primary aliphatic amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Alcohol
  • Organic oxide
  • Amine
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Primary alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.94ALOGPS
logP-29ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)3.13ChemAxon
pKa (Strongest Basic)12.68ChemAxon
Physiological Charge5ChemAxon
Hydrogen Acceptor Count63ChemAxon
Hydrogen Donor Count60ChemAxon
Polar Surface Area1593.12 ŲChemAxon
Rotatable Bond Count82ChemAxon
Refractivity930.43 m³·mol⁻¹ChemAxon
Polarizability357.84 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ue9-5100950002-cdcac15430f268123eaeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-2000900000-211e586a9dcd66de54eeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-3311930122-5e6807725a9df12441fcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1001900001-a29064eaf2d303e1df62View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1002910003-2d71c1888fdb9b30d492View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-2309730042-4d93528de15d4154c5d8View in MoNA
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0259394
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111695
KNApSAcK IDNot Available
Chemspider ID29786141
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkUrodilatin
METLIN IDNot Available
PubChem Compound57320831
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available