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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-07-04 19:04:00 UTC
Update Date2021-09-14 15:44:49 UTC
HMDB IDHMDB0060859
Secondary Accession Numbers
  • HMDB60859
Metabolite Identification
Common NameOP-1118
DescriptionOP-1118 belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group. OP-1118 is an extremely weak basic (essentially neutral) compound (based on its pKa). Fidaxomicin (trade name Dificid, and previously OPT-80 and PAR-101) is the first in a new class of narrow spectrum macrocyclic antibiotic drugs. OP-1118 is a metabolite of fidaxomicin. It is a fermentation product obtained from the actinomycete Dactylosporangium aurantiacum subspecies hamdenesis.
Structure
Data?1563866114
SynonymsNot Available
Chemical FormulaC48H68Cl2O17
Average Molecular Weight987.949
Monoisotopic Molecular Weight986.383356164
IUPAC Name(2R,3S,4S,5S,6R)-6-{[(3E,5E,8S,9E,11S,12R,13E,15E,18S)-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-12-{[(2R,3S,4S,5S)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxy}-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy}-4-hydroxy-5-methoxy-2-methyloxan-3-yl 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate
Traditional Name(2R,3S,4S,5S,6R)-6-{[(3E,5E,8S,9E,11S,12R,13E,15E,18S)-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-12-{[(2R,3S,4S,5S)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxy}-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy}-4-hydroxy-5-methoxy-2-methyloxan-3-yl 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate
CAS Registry NumberNot Available
SMILES
CC[C@H]1\C=C(C)\[C@@H](O)C\C=C\C=C(CO[C@@H]2O[C@H](C)[C@@H](OC(=O)C3=C(O)C(Cl)=C(O)C(Cl)=C3CC)[C@H](O)[C@@H]2OC)\C(=O)O[C@@H](C\C=C(/C)\C=C(C)\[C@@H]1O[C@@H]1OC(C)(C)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)O
InChI Identifier
InChI=1S/C48H68Cl2O17/c1-11-27-20-23(4)30(52)16-14-13-15-28(21-62-47-42(61-10)39(57)41(26(7)63-47)65-45(60)32-29(12-2)33(49)36(54)34(50)35(32)53)44(59)64-31(25(6)51)18-17-22(3)19-24(5)40(27)66-46-38(56)37(55)43(58)48(8,9)67-46/h13-15,17,19-20,25-27,30-31,37-43,46-47,51-58H,11-12,16,18,21H2,1-10H3/b14-13+,22-17+,23-20+,24-19+,28-15+/t25-,26-,27+,30+,31+,37-,38+,39+,40+,41-,42+,43+,46-,47-/m1/s1
InChI KeyMWZWKUKATWMWGS-KJJILEKPSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentAcetanilides
Alternative Parents
Substituents
  • Acetanilide
  • N-acetylarylamine
  • N-arylamide
  • Pyridazinone
  • Pyridazine
  • Acetamide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.019 g/LALOGPS
logP5.04ALOGPS
logP6.87ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)5.87ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area260.59 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity251.31 m³·mol⁻¹ChemAxon
Polarizability101.11 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+310.64130932474
DeepCCS[M-H]-308.91730932474
DeepCCS[M-2H]-342.94930932474
DeepCCS[M+Na]+316.9730932474
AllCCS[M+H]+306.432859911
AllCCS[M+H-H2O]+306.532859911
AllCCS[M+NH4]+306.432859911
AllCCS[M+Na]+306.432859911
AllCCS[M-H]-295.532859911
AllCCS[M+Na-2H]-302.332859911
AllCCS[M+HCOO]-309.832859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - OP-1118 10V, Positive-QTOFsplash10-0ar0-0021260279-8cbc164ee4544bc994162017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - OP-1118 20V, Positive-QTOFsplash10-0arr-0121950171-ece4894092585a7e14d62017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - OP-1118 40V, Positive-QTOFsplash10-00lr-3290850031-3ec00382f056962ba6222017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - OP-1118 10V, Negative-QTOFsplash10-000i-3042010069-e7aaef34c4cc23d998ce2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - OP-1118 20V, Negative-QTOFsplash10-0kxs-1381360279-8b038dd2e5f13f59e70e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - OP-1118 40V, Negative-QTOFsplash10-0f72-5090210020-2fad14d529685927ca5e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - OP-1118 10V, Positive-QTOFsplash10-0aou-0002060139-021d27f460498079ebc72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - OP-1118 20V, Positive-QTOFsplash10-0005-0539410621-25a52e52f4c591a499bf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - OP-1118 40V, Positive-QTOFsplash10-05o0-3973430132-21f407341a94f3b36fc52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - OP-1118 10V, Negative-QTOFsplash10-05n1-0021020109-135ec3d0c1120342f6852021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - OP-1118 20V, Negative-QTOFsplash10-0uxr-0291020002-0adb1db0a9542b2b02542021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - OP-1118 40V, Negative-QTOFsplash10-0f80-1329320002-6b44f16aa2e66a60c93f2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane (predicted from logP)
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53319961
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available