Omphalotin D (CHEM026882)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:18:07 UTC
Update Date2016-11-09 01:18:21 UTC
Accession NumberCHEM026882
Identification
Common NameOmphalotin D
ClassSmall Molecule
DescriptionOmphalotin D is found in mushrooms. Omphalotin D is produced by Omphalotus olearius (common chanterelle
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
28-[Glucosyl-(1->6)-glucosyl]oleanolate 3-arabinosideHMDB
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 acetic acidHMDB
Chemical FormulaC73H119N13O18
Average Molecular Mass1466.802 g/mol
Monoisotopic Mass1465.880 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 acetate
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 acetate
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(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/C73H119N13O18/c1-28-41(11)53-64(95)81(23)56(40(9)10)67(98)82(24)55(39(7)8)65(96)77(19)35-50(89)79(21)59(72(17,18)101)69(100)84(26)58(43(13)44(14)103-45(15)87)68(99)85(27)70(104-46(16)88)61(92)75-52(37(3)4)63(94)83(25)57(42(12)29-2)66(97)78(20)36-51(90)86-49(62(93)80(22)54(38(5)6)60(91)76-53)34-73(102)47-32-30-31-33-48(47)74-71(73)86/h30-33,37-44,49,52-59,70-71,74,101-102H,28-29,34-36H2,1-27H3,(H,75,92)(H,76,91)
InChI KeyLZXREDXOPNVYFH-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
  • Secondary aliphatic/aromatic amine
  • Dicarboxylic acid or derivatives
  • Benzenoid
  • Tertiary alcohol
  • Pyrrolidine
  • Pyrrole
  • Tertiary carboxylic acid amide
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Carboxamide group
  • Lactam
  • Carboxylic acid ester
  • Secondary amine
  • Organoheterocyclic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Organonitrogen compound
  • Amine
  • Organooxygen compound
  • 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 Solubility0.011 g/LALOGPS
logP4.38ALOGPS
logP0.64ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)11.71ChemAxon
pKa (Strongest Basic)0.58ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area366.39 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity383.15 m³·mol⁻¹ChemAxon
Polarizability153.4 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, Positivesplash10-0002-0000900000-65a25a20ddc0e2c1e98cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4j-0003900000-05c78b736a72a09b07b4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0540-5005900000-9117762cb679741247baSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-08fu-1000900000-d1814f7fb9c1b742a421Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-1019500000-dd3276075b37fc9382e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-7004900000-1842bc7688b5cd0b704fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-066r-0000900000-0816064e40008c089477Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066r-0004900000-56dec4f9e13afc05f3f7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-3102900000-b7dff163c2ba167e7d42Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0001900000-93f395940c035ea68b6cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9002600000-244ff7b19b3ed353adf7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9001100000-0a568a2fd2e1946d2d38Spectrum
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 IDHMDB0032101
FooDB IDFDB008819
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID19051695
ChEBI IDNot Available
PubChem Compound ID22954532
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.