Cavipetin B (CHEM024386)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:40:03 UTC
Update Date2016-11-09 01:17:53 UTC
Accession NumberCHEM024386
Identification
Common NameCavipetin B
ClassSmall Molecule
DescriptionCavipetin B is found in mushrooms. Cavipetin B is a constituent of the edible mushroom (Boletinus cavipes)
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Dehydrodivanillyl alcoholHMDB
(2E)-4-{[(2E,6E,10E,14E)-16-{[(2E)-3-carboxyprop-2-enoyl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}-4-oxobut-2-enoateGenerator
Cavipetin bMeSH
Chemical FormulaC28H38O8
Average Molecular Mass502.597 g/mol
Monoisotopic Mass502.257 g/mol
CAS Registry Number128530-03-0
IUPAC Name(2E)-4-{[(2E,6E,10E,14E)-16-{[(2E)-3-carboxyprop-2-enoyl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}-4-oxobut-2-enoic acid
Traditional Name(2E)-4-{[(2E,6E,10E,14E)-16-{[(2E)-3-carboxyprop-2-enoyl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}-4-oxobut-2-enoic acid
SMILESC\C(CC\C=C(/C)CC\C=C(/C)COC(=O)\C=C\C(O)=O)=C/CC\C(C)=C\COC(=O)\C=C\C(O)=O
InChI IdentifierInChI=1S/C28H38O8/c1-21(10-6-12-23(3)18-19-35-27(33)16-14-25(29)30)8-5-9-22(2)11-7-13-24(4)20-36-28(34)17-15-26(31)32/h9-10,13-18H,5-8,11-12,19-20H2,1-4H3,(H,29,30)(H,31,32)/b16-14+,17-15+,21-10+,22-9+,23-18+,24-13+
InChI KeyAHOSPPOAEYRVLQ-WQNLBOQCSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentAcyclic diterpenoids
Alternative Parents
Substituents
  • Acyclic diterpenoid
  • Tetracarboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility0.00042 g/LALOGPS
logP5.95ALOGPS
logP6.25ChemAxon
logS-6.1ALOGPS
pKa (Strongest Acidic)3.29ChemAxon
pKa (Strongest Basic)-6.5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area127.2 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity142.79 m³·mol⁻¹ChemAxon
Polarizability55.92 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9236100000-ee7ed2f8cc82a6504ed4Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00di-1829725000-311e49e858c0427204cbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-2007920000-4dfc48846e35f932a424Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0072-5029500000-169ef411ab8a84997210Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-6569000000-f14e408545ce97066179Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udj-9302570000-005af6624c8bbadfa088Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-9602300000-39fa6f6fe074b88e5b9dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014j-9301100000-ec785cb44d708c97a5e7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0039100000-c7367f1511accbfb70b8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0097000000-a5654527564c3531f0c8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-017j-1279000000-90144ccbb4479461d391Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0i6r-4903410000-bc5595b7c3e566ce6aa7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00xr-9301200000-ec5225864cb1928d3badSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00xr-9402000000-18d6fa99c9a1589f07d7Spectrum
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 IDHMDB0030362
FooDB IDFDB002208
Phenol Explorer IDNot Available
KNApSAcK IDC00043363
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID9412441
ChEBI ID176186
PubChem Compound ID11237396
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9.
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.
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.
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.
5. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
6. The lipid handbook with CD-ROM