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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:46:06 UTC
Update Date2022-03-07 02:53:09 UTC
HMDB IDHMDB0031877
Secondary Accession Numbers
  • HMDB31877
Metabolite Identification
Common NameAcetylsalvipisone
DescriptionAcetylsalvipisone belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). Based on a literature review very few articles have been published on Acetylsalvipisone.
Structure
Thumb
Synonyms
ValueSource
7-Methyl-8-(4-methylpent-4-en-1-yl)-1,4-dioxo-3-(propan-2-yl)-1,4-dihydronaphthalen-2-yl acetic acidHMDB
Chemical FormulaC22H26O4
Average Molecular Weight354.4394
Monoisotopic Molecular Weight354.18310932
IUPAC Name7-methyl-8-(4-methylpent-4-en-1-yl)-1,4-dioxo-3-(propan-2-yl)-1,4-dihydronaphthalen-2-yl acetate
Traditional Name3-isopropyl-7-methyl-8-(4-methylpent-4-en-1-yl)-1,4-dioxonaphthalen-2-yl acetate
CAS Registry NumberNot Available
SMILES
CC(C)C1=C(OC(C)=O)C(=O)C2=C(C=CC(C)=C2CCCC(C)=C)C1=O
InChI Identifier
InChI=1S/C22H26O4/c1-12(2)8-7-9-16-14(5)10-11-17-19(16)21(25)22(26-15(6)23)18(13(3)4)20(17)24/h10-11,13H,1,7-9H2,2-6H3
InChI KeyMCXIDKIJSQDYCT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthoquinones
Direct ParentNaphthoquinones
Alternative Parents
Substituents
  • Naphthoquinone
  • Aryl ketone
  • Quinone
  • Enol ester
  • Ketone
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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 Solubility0.0015 g/LALOGPS
logP4.11ALOGPS
logP4.76ChemAxon
logS-5.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area60.44 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity103.62 m³·mol⁻¹ChemAxon
Polarizability39.54 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+187.58731661259
DarkChem[M-H]-180.62131661259
DeepCCS[M+H]+188.72230932474
DeepCCS[M-H]-186.36430932474
DeepCCS[M-2H]-220.55130932474
DeepCCS[M+Na]+195.77930932474
AllCCS[M+H]+186.232859911
AllCCS[M+H-H2O]+183.332859911
AllCCS[M+NH4]+188.932859911
AllCCS[M+Na]+189.632859911
AllCCS[M-H]-193.932859911
AllCCS[M+Na-2H]-194.432859911
AllCCS[M+HCOO]-195.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AcetylsalvipisoneCC(C)C1=C(OC(C)=O)C(=O)C2=C(C=CC(C)=C2CCCC(C)=C)C1=O3435.7Standard polar33892256
AcetylsalvipisoneCC(C)C1=C(OC(C)=O)C(=O)C2=C(C=CC(C)=C2CCCC(C)=C)C1=O2425.3Standard non polar33892256
AcetylsalvipisoneCC(C)C1=C(OC(C)=O)C(=O)C2=C(C=CC(C)=C2CCCC(C)=C)C1=O2485.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Acetylsalvipisone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9263000000-46670e0b7a405b2105a52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acetylsalvipisone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acetylsalvipisone 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 - Acetylsalvipisone 10V, Positive-QTOFsplash10-0bt9-0029000000-50382d844377c4329d5d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylsalvipisone 20V, Positive-QTOFsplash10-0gvn-9488000000-3d5c59bbb5b1eb2e40f02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylsalvipisone 40V, Positive-QTOFsplash10-066r-9450000000-9aea0e9c3908e42fbc732016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylsalvipisone 10V, Negative-QTOFsplash10-0w29-2009000000-41db8ba9988cd81be0302016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylsalvipisone 20V, Negative-QTOFsplash10-0nmi-3029000000-8893f854ef502d97059e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylsalvipisone 40V, Negative-QTOFsplash10-0a4j-9241000000-92b5ed12346a73dc3ee42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylsalvipisone 10V, Positive-QTOFsplash10-08fr-0059000000-a4da0f331dd5b716c7592021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylsalvipisone 20V, Positive-QTOFsplash10-0a4j-0092000000-c45687e0d435ae2de9ba2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylsalvipisone 40V, Positive-QTOFsplash10-0pvu-6190000000-5d9236a4eaf096b83ab02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylsalvipisone 10V, Negative-QTOFsplash10-0udi-0009000000-a31f967ed32470ac7a832021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylsalvipisone 20V, Negative-QTOFsplash10-0w29-0019000000-1f498be7e961f7607cd52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylsalvipisone 40V, Negative-QTOFsplash10-0k92-0091000000-16ea219cd1f8f2d5b7362021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB008562
KNApSAcK IDC00055171
Chemspider ID30776918
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102066549
PDB IDNot Available
ChEBI ID172580
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .