35S-Methylokadaic acid 7-hexadecanoate (CHEM024457)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:42:47 UTC
Update Date2016-11-09 01:17:53 UTC
Accession NumberCHEM024457
Identification
Common Name35S-Methylokadaic acid 7-hexadecanoate
ClassSmall Molecule
Description35S-Methylokadaic acid 7-hexadecanoate is found in mollusks. 35S-Methylokadaic acid 7-hexadecanoate is formed from Dinophysistotoxin 3 on standin
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
35S-Methylokadaate 7-hexadecanoateGenerator
35S-Methylokadaic acid 7-hexadecanoic acidGenerator
3-{8-[(3E)-4-[6'-(3-{3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl}-1-hydroxybutyl)-8'-hydroxy-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-5-(hexadecanoyloxy)-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-hydroxy-2-methylpropanoateHMDB
Chemical FormulaC61H100O14
Average Molecular Mass1057.438 g/mol
Monoisotopic Mass1056.711 g/mol
CAS Registry NumberNot Available
IUPAC Name3-{8-[(3E)-4-[6'-(3-{3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl}-1-hydroxybutyl)-8'-hydroxy-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-5-(hexadecanoyloxy)-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-hydroxy-2-methylpropanoic acid
Traditional Name3-{8-[(3E)-4-[6'-(3-{3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl}-1-hydroxybutyl)-8'-hydroxy-7'-methylidene-hexahydrospiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-5-(hexadecanoyloxy)-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-hydroxy-2-methylpropanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC1CCC(CC(C)(O)C(O)=O)OC11OC(CC(C)=C1)C(C)\C=C\C1CCC2(CCC3OC(C(O)CC(C)C4OC5(CCC4C)OCCCC5C)C(=C)C(O)C3O2)O1
InChI IdentifierInChI=1S/C61H100O14/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-24-52(63)70-51-28-27-47(39-58(8,67)57(65)66)72-61(51)38-40(2)36-50(73-61)41(3)25-26-46-30-32-59(71-46)33-31-49-56(74-59)53(64)45(7)55(69-49)48(62)37-43(5)54-42(4)29-34-60(75-54)44(6)23-22-35-68-60/h25-26,38,41-44,46-51,53-56,62,64,67H,7,9-24,27-37,39H2,1-6,8H3,(H,65,66)/b26-25+
InChI KeyKZFKUHIFDVFMKF-OCEACIFDSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Ketal
  • Fatty acid ester
  • Alpha-hydroxy acid
  • Dicarboxylic acid or derivatives
  • Hydroxy acid
  • Oxane
  • Pyran
  • Tetrahydrofuran
  • Tertiary alcohol
  • Carboxylic acid ester
  • Secondary alcohol
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Alcohol
  • 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 Solubility0.00011 g/LALOGPS
logP6.59ALOGPS
logP12.54ChemAxon
logS-7ALOGPS
pKa (Strongest Acidic)3.57ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area188.9 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity288.79 m³·mol⁻¹ChemAxon
Polarizability123.94 ųChemAxon
Number of Rings7ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9110021025-fe49ff7418ec670c0ef2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9050050358-6da8857e14f439e29e4aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4r-9011070425-8be2b9d6c92d5f6b179fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9011200000-5ef0b744298d784f96e7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9133000201-4d933888ad2482c21a71Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0900-3393301100-7a26a8183c44a147ddaeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9030000001-68381d6138102eaf276cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9020000002-0cd61dfee49938baa0d6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0k9i-5190100202-cd06bb27a3821e69c314Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-9000000001-b0c5fdf3f77c9fd133dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-9200010001-4777909c9dbfb9813c08Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053u-9010010003-b0afaf24fb951dc4af5bSpectrum
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 IDHMDB0030443
FooDB IDFDB002308
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4946428
ChEBI ID165392
PubChem Compound ID6442341
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