Rhizonin A (CHEM024525)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:45:47 UTC
Update Date2016-11-09 01:17:54 UTC
Accession NumberCHEM024525
Identification
Common NameRhizonin A
ClassSmall Molecule
DescriptionRhizonin A is a mycotoxin produced by Rhizopus microsporus. It is isolated from infected peanut
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Rhizonin aMeSH
Chemical FormulaC42H65N7O9
Average Molecular Mass812.007 g/mol
Monoisotopic Mass811.484 g/mol
CAS Registry Number85803-92-5
IUPAC Name18-(butan-2-yl)-9,21-bis(furan-3-ylmethyl)-1,3,4,10-tetramethyl-6-(2-methylpropyl)-12,15-bis(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone
Traditional Name9,21-bis(furan-3-ylmethyl)-12,15-diisopropyl-1,3,4,10-tetramethyl-6-(2-methylpropyl)-18-(sec-butyl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone
SMILESCCC(C)C1NC(=O)C(CC2=COC=C2)N(C)C(=O)C(C)N(C)C(=O)C(CC(C)C)NC(=O)C(CC2=COC=C2)N(C)C(=O)C(NC(=O)C(NC1=O)C(C)C)C(C)C
InChI IdentifierInChI=1S/C42H65N7O9/c1-13-26(8)35-39(53)44-33(24(4)5)38(52)45-34(25(6)7)42(56)49(12)31(19-28-14-16-57-21-28)36(50)43-30(18-23(2)3)41(55)47(10)27(9)40(54)48(11)32(37(51)46-35)20-29-15-17-58-22-29/h14-17,21-27,30-35H,13,18-20H2,1-12H3,(H,43,50)(H,44,53)(H,45,52)(H,46,51)
InChI KeyMHYASXKHPXOUMD-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
  • Macrolactam
  • Alpha-amino acid or derivatives
  • Furan
  • Tertiary carboxylic acid amide
  • Heteroaromatic compound
  • Carboxamide group
  • Lactam
  • Secondary carboxylic acid amide
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Organic oxide
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.031 g/LALOGPS
logP3.39ALOGPS
logP2.87ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)11.54ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area203.61 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity215.3 m³·mol⁻¹ChemAxon
Polarizability86.05 ųChemAxon
Number of Rings3ChemAxon
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, Positivesplash10-03di-0011001790-e8d3e4838e4c242490afSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9212000200-bdd99dc9efab032b6eecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-3954200000-9cb5b0d1b7e78b291bcbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03fu-5321104970-9a70aad59252de0ff1c4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-2100000900-b4806d2587e6e3bd0769Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00si-6794536200-2db08f52aee0c16d2d3fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000000090-c61ed3d7eb09123fb1aeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0000000590-ecc4d8a1258a13953ea7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000004600-bcb7c4c88448c13b45a0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000090-84a52440065ac27115efSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000290-410bfe0c4133579c5887Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-3000001900-579aa8a7268493cfef9dSpectrum
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 IDHMDB0030525
FooDB IDFDB002397
Phenol Explorer IDNot Available
KNApSAcK IDC00024796
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID143417
ChEBI IDNot Available
PubChem Compound ID163494
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.