Annomuricatin B (CHEM026886)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:18:14 UTC
Update Date2016-11-09 01:18:21 UTC
Accession NumberCHEM026886
Identification
Common NameAnnomuricatin B
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-[1,4,7,10,13,16-Hexahydroxy-18-(1-hydroxyethyl)-9-[(1H-indol-3-yl)methyl]-6-methyl-12-(2-methylpropyl)-19-oxo-3H,6H,9H,12H,15H,18H,19H,21H,22H,23H,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-3-yl]ethanimidateGenerator
Chemical FormulaC35H49N9O9
Average Molecular Mass739.831 g/mol
Monoisotopic Mass739.365 g/mol
CAS Registry NumberNot Available
IUPAC Name2-[18-(1-hydroxyethyl)-9-[(1H-indol-3-yl)methyl]-6-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaoxo-docosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-3-yl]acetamide
Traditional Name2-[18-(1-hydroxyethyl)-9-(1H-indol-3-ylmethyl)-6-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaoxo-hexadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-3-yl]acetamide
SMILESCC(C)CC1NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(NC(=O)CNC1=O)C(C)O
InChI IdentifierInChI=1S/C35H49N9O9/c1-17(2)12-23-31(49)38-16-28(47)43-29(19(4)45)35(53)44-11-7-10-26(44)34(52)42-25(14-27(36)46)32(50)39-18(3)30(48)40-24(33(51)41-23)13-20-15-37-22-9-6-5-8-21(20)22/h5-6,8-9,15,17-19,23-26,29,37,45H,7,10-14,16H2,1-4H3,(H2,36,46)(H,38,49)(H,39,50)(H,40,48)(H,41,51)(H,42,52)(H,43,47)
InChI KeyDHPZPVONGOOZPQ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Cyclic alpha peptide
  • Macrolactam
  • Alpha-amino acid or derivatives
  • 3-alkylindole
  • Indole
  • Indole or derivatives
  • Benzenoid
  • Substituted pyrrole
  • Heteroaromatic compound
  • Pyrrole
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Lactam
  • Primary carboxylic acid amide
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Azacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.19 g/LALOGPS
logP-0.2ALOGPS
logP-3.1ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)11.43ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area274.02 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity187.48 m³·mol⁻¹ChemAxon
Polarizability74.95 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000900-91fb58bbf103b0e5839cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kmi-0000002900-e6a42d5ee2f7956ea466Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0api-9720100000-8e3218b31f61e46078e9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00ds-5100008900-2e5a5a5e8939035e862bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dl-6112019400-eb22ac470fddf57eada6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dl-9632000000-5e1a5c0d9cdef4d85847Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000900-f51c09eafb4a055440b8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-007o-0200005900-71395f419798a9913245Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-1900012000-856bdc1fa6c9c48645aeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000000900-80d068da2cb320269cadSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1200033900-905f85cef09a9bc08578Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f9x-5900050100-2b6c2a87d7678355560cSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0303182
FooDB IDFDB008823
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available