Omphalotin C (CHEM026881)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:18:05 UTC
Update Date2016-11-09 01:18:21 UTC
Accession NumberCHEM026881
Identification
Common NameOmphalotin C
ClassSmall Molecule
DescriptionProduction by Omphalotus olearius (common chanterelle). Omphalotin C is found in mushrooms.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-[25-(Acetyloxy)-7,31-bis(butan-2-yl)-5,26,45-trihydroxy-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 acidGenerator
Chemical FormulaC76H125N13O19
Average Molecular Mass1524.881 g/mol
Monoisotopic Mass1523.921 g/mol
CAS Registry NumberNot Available
IUPAC Name3-[25-(acetyloxy)-7,31-bis(butan-2-yl)-45-hydroxy-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-(acetyloxy)-45-hydroxy-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(OC(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/C76H125N13O19/c1-29-43(11)55-66(98)84(24)58(42(9)10)69(101)85(25)57(41(7)8)67(99)80(20)37-51(91)82(22)61(75(18,19)105)71(103)87(27)60(45(13)46(14)107-53(93)36-74(16,17)104)70(102)88(28)72(108-47(15)90)63(95)78-54(39(3)4)65(97)86(26)59(44(12)30-2)68(100)81(21)38-52(92)89-50(64(96)83(23)56(40(5)6)62(94)79-55)35-76(106)48-33-31-32-34-49(48)77-73(76)89/h31-34,39-46,50,54-61,72-73,77,104-106H,29-30,35-38H2,1-28H3,(H,78,95)(H,79,94)
InChI KeyNYCXYCGYQNIQSJ-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 ParentsNot Available
SubstituentsNot Available
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 Solubility0.0097 g/LALOGPS
logP4.14ALOGPS
logP0.75ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)11.71ChemAxon
pKa (Strongest Basic)0.58ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area386.62 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity398.61 m³·mol⁻¹ChemAxon
Polarizability161.83 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, Positivesplash10-0a4r-1000980000-da2255da2604557c76e6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-2101920000-671a7635855d19867b84Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4r-7203910000-c0be3b73c220a0da1da9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-4000960000-70481230b78ac2c5e70bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-2012910000-23990f7c4deeb27f1dfeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-8001920000-8db39af20303727cbc88Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-0001980000-045ba9c8eda77b065d1fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0009510000-6292f2d396516ce296d9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01vo-9408770000-d3cb16b682231e36f7ecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-006t-9100130000-ad32114a010792b5f4abSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4j-9100000000-faa3a018ee5ab4648797Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9001000000-426cf70914b74bb82dcaSpectrum
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 IDHMDB0032100
FooDB IDFDB008818
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID19051696
ChEBI IDNot Available
PubChem Compound ID22954533
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.