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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:30:49 UTC
Update Date2022-03-07 02:55:15 UTC
HMDB IDHMDB0037270
Secondary Accession Numbers
  • HMDB37270
Metabolite Identification
Common NameFenpropimorph
DescriptionFenpropimorph (CAS: 67564-91-4) belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Fenpropimorph is possibly neutral. Fenpropimorph is an agricultural fungicide used against powdery mildews on sugar beets, beans, and leek.
Structure
Data?1584551525
Synonyms
ValueSource
(S)-(-)-FenpropimorphChEBI
(S)-cis-FenpropimorphChEBI
(2R,6S)-4-[(2S)-3-[4-(1,1-Dimethylethyl)phenyl]-2-methylpropyl]-2,6-dimethylmorpholineHMDB
(S)-FenpropimorphHMDB
4-[3-[4-(1,1-Dimethylethyl)phenyl]-2-methylpropyl]-2,6-dimethylmorpholineHMDB
cis-4-[3-(4-Tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholineHMDB
cis-FenpropimorphHMDB
FenpropimorphHMDB
Chemical FormulaC20H33NO
Average Molecular Weight303.49
Monoisotopic Molecular Weight303.256214687
IUPAC Name(2R,6S)-4-[(2S)-2-[(4-tert-butylphenyl)methyl]propyl]-2,6-dimethylmorpholine
Traditional Namepower task
CAS Registry Number76492-90-5
SMILES
C[C@H](CN1C[C@H](C)O[C@H](C)C1)CC1=CC=C(C=C1)C(C)(C)C
InChI Identifier
InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15-,16-,17+/m0/s1
InChI KeyRYAUSSKQMZRMAI-YESZJQIVSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • Aralkylamine
  • Morpholine
  • Oxazinane
  • Tertiary amine
  • Tertiary aliphatic amine
  • Organoheterocyclic compound
  • Ether
  • Dialkyl ether
  • Azacycle
  • Oxacycle
  • Hydrocarbon derivative
  • Amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
  • 4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine (CHEBI:50146 )
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point< 25 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1 mg/mLNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.002 g/LALOGPS
logP5.7ALOGPS
logP5.17ChemAxon
logS-5.2ALOGPS
pKa (Strongest Basic)8.49ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.47 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity95.01 m³·mol⁻¹ChemAxon
Polarizability38.15 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+184.20930932474
DeepCCS[M-H]-181.85130932474
DeepCCS[M-2H]-215.91930932474
DeepCCS[M+Na]+191.02430932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
FenpropimorphC[C@H](CN1C[C@H](C)O[C@H](C)C1)CC1=CC=C(C=C1)C(C)(C)C2341.5Standard polar33892256
FenpropimorphC[C@H](CN1C[C@H](C)O[C@H](C)C1)CC1=CC=C(C=C1)C(C)(C)C2032.9Standard non polar33892256
FenpropimorphC[C@H](CN1C[C@H](C)O[C@H](C)C1)CC1=CC=C(C=C1)C(C)(C)C2038.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Fenpropimorph GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fenpropimorph GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fenpropimorph 10V, Negative-QTOFsplash10-0udi-0009000000-5d1b755e72ad09db567a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fenpropimorph 20V, Negative-QTOFsplash10-004i-0901000000-0630898cf1601552e9942021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fenpropimorph 40V, Negative-QTOFsplash10-0udi-1976000000-25e57e2ba9dba1374d5f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fenpropimorph 10V, Positive-QTOFsplash10-0udi-1109000000-4ef1ff6466396c6005472021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fenpropimorph 20V, Positive-QTOFsplash10-0udi-2493000000-185c2d5184f3a664b51a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fenpropimorph 40V, Positive-QTOFsplash10-0aou-7940000000-25175d64c01d7c7e9b392021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016288
KNApSAcK IDNot Available
Chemspider ID10008267
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkFenpropimorph
METLIN IDNot Available
PubChem Compound11833620
PDB IDNot Available
ChEBI ID50146
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 References
  1. Stolz J, Sauer N: The fenpropimorph resistance gene FEN2 from Saccharomyces cerevisiae encodes a plasma membrane H+-pantothenate symporter. J Biol Chem. 1999 Jun 25;274(26):18747-52. [PubMed:10373490 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .