Showing metabocard for 7,11-Dioxolanost-8-en-3-yl acetate (BMDB0062542)

IdentificationTaxonomyPhysical propertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-07-17 17:47:45 UTC
Update Date2020-03-13 17:36:40 UTC
MCDB ID BMDB0062542
Secondary Accession Numbers
  • BMDB62542
Metabolite Identification
Common Name7,11-Dioxolanost-8-en-3-yl acetate
Description7,11-Dioxolanost-8-en-3-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 7,11-Dioxolanost-8-en-3-yl acetate is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,6,6,11,15-Pentamethyl-14-(6-methylheptan-2-yl)-9,17-dioxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-5-yl acetic acidGenerator
7,11-Dioxolanost-8-en-3-yl acetic acidGenerator
Chemical FormulaC32H50O4
Average Molecular Weight498.748
Monoisotopic Molecular Weight498.37091009
IUPAC Name2,6,6,11,15-pentamethyl-14-(6-methylheptan-2-yl)-9,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl acetate
Traditional Name2,6,6,11,15-pentamethyl-14-(6-methylheptan-2-yl)-9,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl acetate
CAS Registry NumberNot Available
SMILES
CC(C)CCCC(C)C1CCC2(C)C3=C(C(=O)CC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3=O
InChI Identifier
InChI=1S/C32H50O4/c1-19(2)11-10-12-20(3)22-13-16-31(8)28-23(34)17-25-29(5,6)26(36-21(4)33)14-15-30(25,7)27(28)24(35)18-32(22,31)9/h19-20,22,25-26H,10-18H2,1-9H3
InChI KeyMMVITYGCRCBTDU-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Steroid ester
  • 11-oxosteroid
  • Oxosteroid
  • 7-oxosteroid
  • Steroid
  • Cyclohexenone
  • Ketone
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP6.42ALOGPS
logP7.22ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)19.31ChemAxon
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area60.44 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity144.23 m³·mol⁻¹ChemAxon
Polarizability60.35 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052b-0000900000-2302e938b7389ef807652019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ads-1002900000-6715a9645d22f90925b02019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ba-8342900000-4e8122b62b4d303947b42019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052b-0000900000-7cedd3a59763e93b237c2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-2000900000-621fea1bae50d6bae64b2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4u-5010900000-0bcd7e90e075864c7c0d2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000b-9106800000-5e975fb5553e85c3d2a92021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aor-9003100000-1b71cf9715880473ed6d2021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9106000000-24b3764bca9cdde04a7c2021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052b-8000900000-cda26d475bce243130bf2021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000200000-5523ea838adec1aed5922021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052b-4000900000-8e571999b69ea76f0d992021-10-22View Spectrum
Concentrations
StatusValueReferenceDetails
Detected but not QuantifiedNot Applicable details
HMDB IDHMDB0304794
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB098375
KNApSAcK IDNot Available
Chemspider ID196673
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound226177
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Xi X, Kwok LY, Wang Y, Ma C, Mi Z, Zhang H: Ultra-performance liquid chromatography-quadrupole-time of flight mass spectrometry MS(E)-based untargeted milk metabolomics in dairy cows with subclinical or clinical mastitis. J Dairy Sci. 2017 Jun;100(6):4884-4896. doi: 10.3168/jds.2016-11939. Epub 2017 Mar 23. [PubMed:28342601 ]