3-Ethoxyniveusin B (CHEM025944)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 22:41:40 UTC
Update Date2016-11-09 01:18:11 UTC
Accession NumberCHEM025944
Identification
Common Name3-Ethoxyniveusin B
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(1S,2Z,8R,9R,11S)-2-(Ethoxymethyl)-1-hydroxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0,]tetradec-2-en-9-yl (2Z)-2-methylbut-2-enoic acidGenerator
(1S,2Z,8R,9R,11S)-2-(Ethoxymethyl)-1-hydroxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradec-2-en-9-yl (2Z)-2-methylbut-2-enoic acidGenerator
Chemical FormulaC22H30O7
Average Molecular Mass406.475 g/mol
Monoisotopic Mass406.199 g/mol
CAS Registry NumberNot Available
IUPAC Name(1S,2Z,8R,9R,11S)-2-(ethoxymethyl)-1-hydroxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradec-2-en-9-yl (2Z)-2-methylbut-2-enoate
Traditional Name(1S,2Z,8R,9R,11S)-2-(ethoxymethyl)-1-hydroxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradec-2-en-9-yl (2Z)-2-methylbut-2-enoate
SMILES[H]\C(C)=C(/C)C(=O)O[C@]1([H])C[C@]2(C)CC[C@](O)(O2)\C(COCC)=C([H])/C2([H])OC(=O)C(=C)[C@]12[H]
InChI IdentifierInChI=1S/C22H30O7/c1-6-13(3)19(23)28-17-11-21(5)8-9-22(25,29-21)15(12-26-7-2)10-16-18(17)14(4)20(24)27-16/h6,10,16-18,25H,4,7-9,11-12H2,1-3,5H3/b13-6-,15-10-/t16?,17-,18+,21+,22+/m1/s1
InChI KeyGMQOWRODWOCBTO-SRQWKRRFSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene lactones
Direct ParentTerpene lactones
Alternative Parents
Substituents
  • Terpene lactone
  • Sesquiterpenoid
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Gamma butyrolactone
  • Fatty acyl
  • Tetrahydrofuran
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Lactone
  • Hemiacetal
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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 Solubility0.14 g/LALOGPS
logP2.4ALOGPS
logP2.86ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)11.41ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area91.29 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity107.07 m³·mol⁻¹ChemAxon
Polarizability43.16 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-3009500000-0a0ec2b43bccdecd9e91Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a59-9047000000-8d90b5f10d131bf874f1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f89-9020000000-66d4f960e65327dc19b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-2006900000-ffb770e5e835578a8e9fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4j-6019200000-f693bdaf1c630af57d24Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9222000000-bccba76d30f2c5b17161Spectrum
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 IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available