Showing metabocard for Arginine vasopressin 1-8 (BMDB0095966)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 16:58:59 UTC
Update Date2020-04-22 18:55:13 UTC
BMDB IDBMDB0095966
Secondary Accession Numbers
  • BMDB95966
Metabolite Identification
Common NameArginine vasopressin 1-8
DescriptionArginine vasopressin 1-8 belongs to the class of organic compounds known as long-chain 3-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a long-chain 3-enoyl chain of 13 to 21 carbon atoms. Based on a literature review very few articles have been published on Arginine vasopressin 1-8.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Cys-tyr-phe-GLN-asn-cys-pro-argHMDB
Des-gly-NH(,2)('9),[arg('8)]-vasopressinHMDB
(2R)-2-({[(2R)-1-[(4R,10R,13R,16R)-19-amino-13-benzyl-6,9,12,15,18-pentahydroxy-10-[2-(C-hydroxycarbonimidoyl)ethyl]-7-[(C-hydroxycarbonimidoyl)methyl]-16-[(4-hydroxyphenyl)methyl]-1,2-dithia-5,8,11,14,17-pentaazacycloicosa-5,8,11,14,17-pentaene-4-carbonyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-5-carbamimidamidopentanoateGenerator
Chemical FormulaC44H61N13O12S2
Average Molecular Weight1028.165
Monoisotopic Molecular Weight1027.400405861
IUPAC Name(2R)-2-{[(2R)-1-[(4R,10R,13R,16R)-19-amino-13-benzyl-10-[2-(C-hydroxycarbonimidoyl)ethyl]-7-[(C-hydroxycarbonimidoyl)methyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanoic acid
Traditional Name(2R)-2-{[(2R)-1-[(4R,10R,13R,16R)-19-amino-13-benzyl-10-[2-(C-hydroxycarbonimidoyl)ethyl]-7-(C-hydroxycarbonimidoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanoic acid
CAS Registry NumberNot Available
SMILES
NC1CSSC[C@H](NC(=O)C(CC(O)=N)NC(=O)[C@@H](CCC(O)=N)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC2=CC=C(O)C=C2)NC1=O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCNC(N)=N)C(O)=O
InChI Identifier
InChI=1S/C44H61N13O12S2/c45-26-21-70-71-22-32(42(67)57-17-5-9-33(57)41(66)52-28(43(68)69)8-4-16-50-44(48)49)56-40(65)31(20-35(47)60)55-37(62)27(14-15-34(46)59)51-38(63)30(18-23-6-2-1-3-7-23)54-39(64)29(53-36(26)61)19-24-10-12-25(58)13-11-24/h1-3,6-7,10-13,26-33,58H,4-5,8-9,14-22,45H2,(H2,46,59)(H2,47,60)(H,51,63)(H,52,66)(H,53,61)(H,54,64)(H,55,62)(H,56,65)(H,68,69)(H4,48,49,50)/t26?,27-,28-,29-,30-,31?,32+,33-/m1/s1
InChI KeySXYIOPJBWYQZRQ-VMPYSSHJSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as long-chain 3-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a long-chain 3-enoyl chain of 13 to 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentLong-chain 3-enoyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Octadecanoid
  • Long-chain fatty acid
  • Cysteine or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Hydroxy fatty acid
  • Monoalkyl phosphate
  • Thia fatty acid
  • Fatty acid
  • Imidolactam
  • Dicarboxylic acid or derivatives
  • Alkyl phosphate
  • Monosaccharide
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Unsaturated fatty acid
  • Phosphoric acid ester
  • Pyrimidine
  • Imidazole
  • Oxolane
  • Azole
  • Heteroaromatic compound
  • Amino acid
  • Secondary alcohol
  • Thiocarboxylic acid ester
  • Carbothioic s-ester
  • Amino acid or derivatives
  • Dialkylthioether
  • Sulfenyl compound
  • Oxacycle
  • Thioether
  • Carboximidic acid
  • Azacycle
  • Thiocarboxylic acid or derivatives
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidic acid derivative
  • Organic 1,3-dipolar compound
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Alcohol
  • Organic oxygen compound
  • Organic oxide
  • Primary aliphatic amine
  • Primary amine
  • Amine
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Organosulfur compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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-1.7ALOGPS
logP-10ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)-1.3ChemAxon
pKa (Strongest Basic)12.79ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count16ChemAxon
Polar Surface Area428.52 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity290.13 m³·mol⁻¹ChemAxon
Polarizability102.37 ųChemAxon
Number of Rings4ChemAxon
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, Positivesplash10-03di-9110000025-1d304e1782b2b9291198View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03fr-9410000648-470eae3d17a7f7d705bbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0229-9100000100-4b40efe5af3314f71a4bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a7i-8000000009-b503dd2d74647ca7d085View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-9110000017-bd06143bf9064ccc775eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9100000000-4e293036f769e50bf0f8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000001-b63902d3b4c23aa08ec7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05mo-6100000009-7777e6244da2676c85acView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000010-2cc8a7f561fd1c804ae0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01t9-9000000020-ae807e7e466480b191d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03e9-9010000315-5e0e5a761015a74ef4faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01x3-6200000930-54c5785551341cad6b32View 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 IDHMDB0012895
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029201
KNApSAcK IDNot Available
Chemspider ID35032552
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481539
PDB IDNot Available
ChEBI ID89492
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available