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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:06:24 UTC
Update Date2022-03-07 02:54:23 UTC
HMDB IDHMDB0035160
Secondary Accession Numbers
  • HMDB35160
Metabolite Identification
Common Namebeta-Boswellic acid acetate
Descriptionbeta-Boswellic acid acetate, also known as b-boswellate acetate or β-boswellic acid acetic acid, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on beta-Boswellic acid acetate.
Structure
Data?1563862675
Synonyms
ValueSource
b-Boswellate acetateGenerator
b-Boswellic acid acetic acidGenerator
beta-Boswellate acetateGenerator
beta-Boswellic acid acetic acidGenerator
Β-boswellate acetateGenerator
Β-boswellic acid acetic acidGenerator
3-(Acetyloxy)-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylateGenerator
3-O-Acetyl-beta-boswellic acidMeSH
Acetyl-beta-boswellic acidMeSH
Chemical FormulaC32H50O4
Average Molecular Weight498.737
Monoisotopic Molecular Weight498.370910088
IUPAC Name3-(acetyloxy)-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid
Traditional Name3-(acetyloxy)-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid
CAS Registry Number5968-70-7
SMILES
CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(OC(C)=O)C(C)(C5CCC34C)C(O)=O)C2C1C
InChI Identifier
InChI=1S/C32H50O4/c1-19-11-14-28(4)17-18-30(6)22(26(28)20(19)2)9-10-23-29(5)15-13-25(36-21(3)33)32(8,27(34)35)24(29)12-16-31(23,30)7/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)
InChI KeyYJBVHJIKNLBFDX-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
  • Hydroxysteroid
  • 15-hydroxysteroid
  • Steroid
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point273 - 275 °CNot Available
Boiling Point566.80 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility4.3e-05 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP10.270 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0001 g/LALOGPS
logP7.17ALOGPS
logP7.02ChemAxon
logS-6.7ALOGPS
pKa (Strongest Acidic)4.47ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity142.85 m³·mol⁻¹ChemAxon
Polarizability59.73 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+214.68931661259
DarkChem[M-H]-203.75931661259
DeepCCS[M-2H]-252.36830932474
DeepCCS[M+Na]+227.85830932474
AllCCS[M+H]+224.532859911
AllCCS[M+H-H2O]+223.032859911
AllCCS[M+NH4]+225.832859911
AllCCS[M+Na]+226.232859911
AllCCS[M-H]-215.632859911
AllCCS[M+Na-2H]-218.132859911
AllCCS[M+HCOO]-221.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
beta-Boswellic acid acetateCC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(OC(C)=O)C(C)(C5CCC34C)C(O)=O)C2C1C3732.9Standard polar33892256
beta-Boswellic acid acetateCC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(OC(C)=O)C(C)(C5CCC34C)C(O)=O)C2C1C3561.1Standard non polar33892256
beta-Boswellic acid acetateCC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(OC(C)=O)C(C)(C5CCC34C)C(O)=O)C2C1C3870.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
beta-Boswellic acid acetate,1TMS,isomer #1CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C)CCC23C)C1(C)C(=O)O[Si](C)(C)C3759.8Semi standard non polar33892256
beta-Boswellic acid acetate,1TBDMS,isomer #1CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C)CCC23C)C1(C)C(=O)O[Si](C)(C)C(C)(C)C4002.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - beta-Boswellic acid acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-1004900000-8864126b14cb7aee6db62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-Boswellic acid acetate GC-MS (1 TMS) - 70eV, Positivesplash10-0a4l-2004190000-7154edab946b77a4a4d62017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-Boswellic acid acetate 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 - beta-Boswellic acid acetate 10V, Negative-QTOFsplash10-0f6t-0000900000-14bc7049dc5a6ac0c8cd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Boswellic acid acetate 20V, Negative-QTOFsplash10-0pb9-1001900000-25f2f1e4d7c6984cac212016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Boswellic acid acetate 40V, Negative-QTOFsplash10-0a4i-3000900000-1726cf5d26c23229b4872016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Boswellic acid acetate 10V, Negative-QTOFsplash10-0a4i-9000200000-1e5037b3ee0554489e602021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Boswellic acid acetate 20V, Negative-QTOFsplash10-0a4i-9000300000-0e8a644fe2336b4cd3072021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Boswellic acid acetate 40V, Negative-QTOFsplash10-0a4m-9000400000-ea45b149b66b68d161f42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Boswellic acid acetate 10V, Positive-QTOFsplash10-052b-0000900000-3c94b341c8d3bcc0563e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Boswellic acid acetate 20V, Positive-QTOFsplash10-0k9l-0003900000-d4ab5d11310a0ef6b91a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Boswellic acid acetate 40V, Positive-QTOFsplash10-0k96-2236900000-d435dc7bf2b7889a42d42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Boswellic acid acetate 10V, Positive-QTOFsplash10-0002-0001900000-43d1e5974549bcfed3bc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Boswellic acid acetate 20V, Positive-QTOFsplash10-0002-0396700000-314a5761ecdfb1c2926c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Boswellic acid acetate 40V, Positive-QTOFsplash10-00b9-0290000000-bb474d21b5ee9cf154192021-09-23Wishart 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 IDFDB013797
KNApSAcK IDC00049970
Chemspider ID3006422
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3778105
PDB IDNot Available
ChEBI ID175830
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1691601
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.