Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:49:00 UTC
Update Date2022-03-07 02:54:38 UTC
HMDB IDHMDB0035794
Secondary Accession Numbers
  • HMDB35794
Metabolite Identification
Common Namebeta-Costic acid
Descriptionbeta-Costic acid, also known as b-costate or β-costic acid, belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. Based on a literature review a small amount of articles have been published on beta-Costic acid.
Structure
Data?1563862773
Synonyms
ValueSource
b-CostateGenerator
b-Costic acidGenerator
beta-CostateGenerator
Β-costateGenerator
Β-costic acidGenerator
4(15),11(13)-Selinadien-12-Oic acidHMDB
Costic acidHMDB
Costus acidHMDB
D-arabino-Hexose, 2-deoxy-, diethyl dithioacetalHMDB
2-(4a-Methyl-8-methylidene-decahydronaphthalen-2-yl)prop-2-enoateGenerator
Chemical FormulaC15H22O2
Average Molecular Weight234.334
Monoisotopic Molecular Weight234.161979948
IUPAC Name2-(4a-methyl-8-methylidene-decahydronaphthalen-2-yl)prop-2-enoic acid
Traditional Name2-(4a-methyl-8-methylidene-octahydronaphthalen-2-yl)prop-2-enoic acid
CAS Registry Number3650-43-9
SMILES
CC12CCCC(=C)C1CC(CC2)C(=C)C(O)=O
InChI Identifier
InChI=1S/C15H22O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h12-13H,1-2,4-9H2,3H3,(H,16,17)
InChI KeyUJQGVDNQDFTTLZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentEudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
Alternative Parents
Substituents
  • Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
  • Monocarboxylic acid or derivatives
  • 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 Point87 - 88 °CNot Available
Boiling Point170.00 to 175.00 °C. @ 11.00 mm HgThe Good Scents Company Information System
Water Solubility2.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.930 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.013 g/LALOGPS
logP3.78ALOGPS
logP3.77ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)5.05ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity68.1 m³·mol⁻¹ChemAxon
Polarizability27.11 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+156.79731661259
DarkChem[M-H]-153.20531661259
DeepCCS[M-2H]-186.3930932474
DeepCCS[M+Na]+161.64230932474
AllCCS[M+H]+157.132859911
AllCCS[M+H-H2O]+153.432859911
AllCCS[M+NH4]+160.632859911
AllCCS[M+Na]+161.532859911
AllCCS[M-H]-161.332859911
AllCCS[M+Na-2H]-161.632859911
AllCCS[M+HCOO]-162.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
beta-Costic acidCC12CCCC(=C)C1CC(CC2)C(=C)C(O)=O2967.9Standard polar33892256
beta-Costic acidCC12CCCC(=C)C1CC(CC2)C(=C)C(O)=O1742.0Standard non polar33892256
beta-Costic acidCC12CCCC(=C)C1CC(CC2)C(=C)C(O)=O1887.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
beta-Costic acid,1TMS,isomer #1C=C(C(=O)O[Si](C)(C)C)C1CCC2(C)CCCC(=C)C2C11894.4Semi standard non polar33892256
beta-Costic acid,1TBDMS,isomer #1C=C(C(=O)O[Si](C)(C)C(C)(C)C)C1CCC2(C)CCCC(=C)C2C12134.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - beta-Costic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-05ui-0930000000-81fdcba102578ca6359f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-Costic acid GC-MS (1 TMS) - 70eV, Positivesplash10-00g3-2980000000-0e8bf46e2d155eb7aa8a2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-Costic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-Costic acid 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-Costic acid 10V, Positive-QTOFsplash10-000i-0690000000-d08f1db3f1aa11b752ac2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Costic acid 20V, Positive-QTOFsplash10-000i-2920000000-2679f0ed5beb4f0099b42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Costic acid 40V, Positive-QTOFsplash10-014r-6910000000-0b902bd30163c5c308282016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Costic acid 10V, Negative-QTOFsplash10-001i-0390000000-de032c570ed1c40baa6a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Costic acid 20V, Negative-QTOFsplash10-0019-1950000000-8deb01b1d08fbc7511522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Costic acid 40V, Negative-QTOFsplash10-02ms-4910000000-27667bbc29f8f3cf59502016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Costic acid 10V, Positive-QTOFsplash10-01p9-0930000000-269bf77ec2d0c19ae7512021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Costic acid 20V, Positive-QTOFsplash10-01ba-3900000000-50eda5b044523cb3e4d72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Costic acid 40V, Positive-QTOFsplash10-014i-9400000000-5f1ba3f968107f2d4d2a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Costic acid 10V, Negative-QTOFsplash10-01p9-0910000000-d26cda591f64a7187dd62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Costic acid 20V, Negative-QTOFsplash10-000i-0900000000-fdb9aa39700e9a1c715c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Costic acid 40V, Negative-QTOFsplash10-0079-1900000000-25d705570811dc102d172021-09-25Wishart 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 IDFDB014544
KNApSAcK IDC00012727
Chemspider ID35014022
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12304100
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1016321
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.