Omphalotin B (CHEM026876)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:17:55 UTC
Update Date2016-11-09 01:18:21 UTC
Accession NumberCHEM026876
Identification
Common NameOmphalotin B
ClassSmall Molecule
DescriptionOmphalotin B is found in mushrooms. Omphalotin B is produced by Omphalotus olearius (common chanterelle
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-[7,31-Bis(butan-2-yl)-5,25,26,45-tetrahydroxy-19-(2-hydroxypropan-2-yl)-3,9,12,15,18,21,24,30,33-nonamethyl-2,8,11,14,17,20,23,29,32,35-decaoxo-4,10,13,28-tetrakis(propan-2-yl)-3,6,9,12,15,18,21,24,27,30,33,36,38-tridecaazatetracyclo[34.10.0.0³⁷,⁴⁵.0³⁹,⁴⁴]hexatetraconta-5,26,39,41,43-pentaen-22-yl]butan-2-yl 3-hydroxy-3-methylbutanoic acidHMDB
Chemical FormulaC74H123N13O18
Average Molecular Mass1482.845 g/mol
Monoisotopic Mass1481.911 g/mol
CAS Registry Number208394-46-1
IUPAC Name3-[7,31-bis(butan-2-yl)-25,45-dihydroxy-19-(2-hydroxypropan-2-yl)-3,9,12,15,18,21,24,30,33-nonamethyl-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-4,10,13,28-tetrakis(propan-2-yl)-3,6,9,12,15,18,21,24,27,30,33,36,38-tridecaazatetracyclo[34.10.0.0³⁷,⁴⁵.0³⁹,⁴⁴]hexatetraconta-39(44),40,42-trien-22-yl]butan-2-yl 3-hydroxy-3-methylbutanoate
Traditional Name3-[25,45-dihydroxy-19-(2-hydroxypropan-2-yl)-4,10,13,28-tetraisopropyl-3,9,12,15,18,21,24,30,33-nonamethyl-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-7,31-bis(sec-butyl)-3,6,9,12,15,18,21,24,27,30,33,36,38-tridecaazatetracyclo[34.10.0.0³⁷,⁴⁵.0³⁹,⁴⁴]hexatetraconta-39(44),40,42-trien-22-yl]butan-2-yl 3-hydroxy-3-methylbutanoate
SMILESCCC(C)C1NC(=O)C(C(C)C)N(C)C(=O)C2CC3(O)C(NC4=C3C=CC=C4)N2C(=O)CN(C)C(=O)C(C(C)CC)N(C)C(=O)C(NC(=O)C(O)N(C)C(=O)C(C(C)C(C)OC(=O)CC(C)(C)O)N(C)C(=O)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)O)C(C)C
InChI IdentifierInChI=1S/C74H123N13O18/c1-28-42(11)53-64(95)82(23)56(41(9)10)67(98)83(24)55(40(7)8)65(96)78(19)36-49(88)80(21)59(73(17,18)103)69(100)85(26)58(44(13)45(14)105-51(90)35-72(15,16)102)68(99)86(27)70(101)61(92)76-52(38(3)4)63(94)84(25)57(43(12)29-2)66(97)79(20)37-50(89)87-48(62(93)81(22)54(39(5)6)60(91)77-53)34-74(104)46-32-30-31-33-47(46)75-71(74)87/h30-33,38-45,48,52-59,70-71,75,101-104H,28-29,34-37H2,1-27H3,(H,76,92)(H,77,91)
InChI KeyOXFJMJABEYYCPG-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
  • Pyrroloindole
  • Alpha-amino acid or derivatives
  • Indole
  • Indole or derivatives
  • Dihydroindole
  • Fatty acid ester
  • Secondary aliphatic/aromatic amine
  • Fatty acyl
  • Benzenoid
  • Pyrrole
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Tertiary alcohol
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Lactam
  • Carboxamide group
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Alkanolamine
  • Secondary amine
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • 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 Solubility0.017 g/LALOGPS
logP3.91ALOGPS
logP0.31ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)11.29ChemAxon
pKa (Strongest Basic)0.58ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area380.55 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity389.46 m³·mol⁻¹ChemAxon
Polarizability157.96 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, Positivesplash10-03dj-0001900000-4c8e75d47b9669d7cfbcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ot-3107900000-6b5422b15fbd56338052Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06r2-8209500000-fc65542571b5bd3a448bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01x0-1001900000-85546228192bb71a033dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0r6s-1023900000-d952877eabe3cc75227eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-4009400000-71ae18f56bb0b6895ec8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000t-9101400000-f691d67ee15a7f734d76Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4j-9100000000-5313a555935a68bd0380Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052b-9107200000-bf432ca8cc10b4a0aed7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03e9-0009800000-ee88216b206d28830527Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0009000000-30fb958849284d68cc41Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01po-6209700000-402e9b6790da42569a3eSpectrum
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 IDHMDB0032096
FooDB IDFDB008813
Phenol Explorer IDNot Available
KNApSAcK IDC00019981
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID19051694
ChEBI IDNot Available
PubChem Compound ID22954531
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.