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Showing Compound beta-Sitostenone (FDB012138)

Record Information
Version1.0
Creation date2010-04-08 22:10:00 UTC
Update date2019-11-26 03:06:15 UTC
Primary IDFDB012138
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namebeta-Sitostenone
DescriptionAmmonia, also known as NH3 or amoniaco, belongs to the class of inorganic compounds known as homogeneous other non-metal compounds. These are inorganic non-metallic compounds in which the largest atom belongs to the class of 'other non-metals'. Ammonia is a very strong basic compound (based on its pKa). Ammonia exists in all living species, ranging from bacteria to humans. Ammonia is an ammoniacal tasting compound. Ammonia is found, on average, in the highest concentration within a few different foods, such as soy beans, barley, and white cabbages and in a lower concentration in tea, evening primroses, and cabbages. Ammonia has also been detected, but not quantified in, several different foods, such as green zucchinis, brazil nuts, nectarines, mexican groundcherries, and tamarinds. This could make ammonia a potential biomarker for the consumption of these foods. Ammonia is a potentially toxic compound. Ammonia, with regard to humans, has been found to be associated with several diseases such as mitochondrial complex I deficiency due to ACAD9 deficiency and cutis laxa, autosomal recessive, type iiia; ammonia has also been linked to several inborn metabolic disorders including n-acetylglutamate synthetase deficiency, argininosuccinic aciduria, and citrullinemia type I.
CAS Number1058-61-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
[NH3]ChEBI
AmmoniacChEBI
AmmoniakChEBI
AmoniacoChEBI
NH3ChEBI
R-717ChEBI
Spirit OF hartshornChEBI
Ammonia anhydrousHMDB
Ammonia inhalantHMDB
Ammonia solution strongHMDB
Ammonia waterHMDB
Liquid ammoniaHMDB
Am-folHMDB
Ammonia (CONC 20% or greater)HMDB
Ammonia gasHMDB
Ammonia solutionHMDB
Ammonia solution strong (NF)HMDB
Ammonia water (JP15)HMDB
Ammoniacum gummiHMDB
Ammoniak kconzentrierterHMDB
AmmoniakgasHMDB
Ammonium ionHMDB
Anhydrous ammoniaHMDB
Aromatic ammonia vaporoleHMDB
AzaneHMDB
NH(3)HMDB
Nitro-silHMDB
Primaeres aminHMDB
Sekundaeres aminHMDB
Tertiaeres aminHMDB
4-Stigmasten-3-oneHMDB
b-SitostenoneHMDB, Generator
laquo deltaraquo 4-Sitosterol-3-oneHMDB
Sitost-4-en-3-oneHMDB
SitostenoneHMDB
Β-sitostenoneGenerator
«DELTA»4-Sitosterol-3-onebiospider
beta-Sitostenonebiospider
Laquo deltaraquo 4-sitosterol-3-oneHMDB
Predicted Properties
PropertyValueSource
Water Solubility1.6e-05 g/LALOGPS
logP6.95ALOGPS
logP8.41ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)19.09ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity128.71 m³·mol⁻¹ChemAxon
Polarizability52.87 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC29H48O
IUPAC name(2R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one
InChI IdentifierInChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h18-21,24-27H,7-17H2,1-6H3/t20-,21-,24?,25?,26?,27?,28+,29-/m1/s1
InChI KeyRUVUHIUYGJBLGI-AXAJWWPKSA-N
Isomeric SMILESCC[C@H](CC[C@@H](C)C1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C)C(C)C
Average Molecular Weight412.6908
Monoisotopic Molecular Weight412.370516158
Classification
Description Belongs to the class of inorganic compounds known as homogeneous other non-metal compounds. These are inorganic non-metallic compounds in which the largest atom belongs to the class of 'other non-metals'.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassHomogeneous other non-metal compounds
Sub ClassNot Available
Direct ParentHomogeneous other non-metal compounds
Alternative ParentsNot Available
Substituents
  • Homogeneous other non metal
Molecular FrameworkNot Available
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 84.40%; H 11.72%; O 3.88%DFC
Melting PointMp 95-96.5°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]D +81.3DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSbeta-Sitostenone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000t-3129000000-15ebf2ee5480bfd577c7Spectrum
Predicted GC-MSbeta-Sitostenone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-1115900000-b4d381028de9800d2e43Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dj-7229200000-28c62fdbbd0322f6f3b5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0005-9045000000-88ed42bed31da02b16ccSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000900000-a3b18c4a22bf0e167d5fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0001900000-7c7eb5ad66f7a269c890Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-2019000000-9799ee0044320c2ac354Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0013900000-dd3f19a6784ecef0a3a8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0203-9236200000-f893636a370cd6916e85Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9620000000-d480b6411e0b1ddc74b5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000900000-363450e12a0ea926276eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0000900000-04f321f2b318172184dbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0btd-0029800000-808df1c4b5b606832bbaSpectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID60123241
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33934
CRC / DFC (Dictionary of Food Compounds) IDHDN90-F:HDN90-F
EAFUS IDNot Available
Dr. Duke IDSTIGMAST-4-EN-3-ONE|STIGMAST-4-ENE-3-ONE|BETA-SITOSTENONE
BIGG IDNot Available
KNApSAcK IDC00029821
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
anti prostatiticDUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.