Omphalotin A (CHEM026738)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:12:28 UTC
Update Date2016-11-09 01:18:19 UTC
Accession NumberCHEM026738
Identification
Common NameOmphalotin A
ClassSmall Molecule
DescriptionOmphalotin A is found in mushrooms. Omphalotin A is produced by Omphalotus olearius (common chanterelle
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Omphalotin aMeSH
Chemical FormulaC69H115N13O12
Average Molecular Mass1318.731 g/mol
Monoisotopic Mass1317.879 g/mol
CAS Registry Number186511-50-2
IUPAC Name9,21,30-tris(butan-2-yl)-15-(1H-indol-3-ylmethyl)-1,4,7,13,19,22,28,31,34-nonamethyl-3,6,12,24,33-pentakis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
Traditional Name15-(1H-indol-3-ylmethyl)-3,6,12,24,33-pentaisopropyl-1,4,7,13,19,22,28,31,34-nonamethyl-9,21,30-tris(sec-butyl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
SMILESCCC(C)C1NC(=O)C(C(C)C)N(C)C(=O)C(CC2=CNC3=C2C=CC=C3)NC(=O)CN(C)C(=O)C(C(C)CC)N(C)C(=O)C(NC(=O)CN(C)C(=O)C(C(C)CC)N(C)C(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C1=O)C(C)C
InChI IdentifierInChI=1S/C69H115N13O12/c1-26-43(14)54-64(89)79(22)58(42(12)13)69(94)80(23)56(40(8)9)65(90)76(19)37-52(85)77(20)57(41(10)11)68(93)82(25)60(45(16)28-3)67(92)75(18)36-51(84)72-53(38(4)5)63(88)81(24)59(44(15)27-2)66(91)74(17)35-50(83)71-49(33-46-34-70-48-32-30-29-31-47(46)48)62(87)78(21)55(39(6)7)61(86)73-54/h29-32,34,38-45,49,53-60,70H,26-28,33,35-37H2,1-25H3,(H,71,83)(H,72,84)(H,73,86)
InChI KeyRPRXGEAIZUOLRT-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
  • 3-alkylindole
  • Indole
  • Indole or derivatives
  • Substituted pyrrole
  • Benzenoid
  • Pyrrole
  • Tertiary carboxylic acid amide
  • Heteroaromatic compound
  • Secondary carboxylic acid amide
  • Lactam
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • 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 Solubility0.0098 g/LALOGPS
logP4.9ALOGPS
logP4.06ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)11.99ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area285.88 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity359.63 m³·mol⁻¹ChemAxon
Polarizability144.08 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, Positivesplash10-00kb-9268002313-fa4063fa1a5b5c6d5086Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zni-8934021421-aa62e5391edb187aa9a8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f8l-8931021014-a8a8d872fa5abbad6fe4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0219000000-b6bb7806edd2c857ca6eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0l70-0495000000-f8068a2724b08a8b000fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kml-0964000000-9043f5cfc23a7e1b703fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0009000000-b235552cbfb20775c7e7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014r-0926000000-5b2924f7138985403ddaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05aj-0901000000-6740365bf2917dc8afc1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0009000000-4e2882c137e3f8202510Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014r-0904000000-8b54d7540261c1653884Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-0900000000-1366476062daa0ab5fdbSpectrum
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 IDHMDB0031915
FooDB IDFDB008603
Phenol Explorer IDNot Available
KNApSAcK IDC00026880
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID19706660
ChEBI IDNot Available
PubChem Compound ID23590061
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.