Azaspiracid 3 (CHEM031609)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 02:46:43 UTC
Update Date2016-11-09 01:19:18 UTC
Accession NumberCHEM031609
Identification
Common NameAzaspiracid 3
ClassSmall Molecule
DescriptionAlkaloid from Mytilus edulis (blue mussel). Azaspiracid 3 is found in mollusks.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(4E)-5-(2-{hydroxy[2-hydroxy-5-methyl-6-(3-{3,5,10'-trimethyl-3',7',12'-trioxaspiro[piperidine-2,4'-tricyclo[6.3.1.0²,⁶]dodecane]-8'-yl}prop-1-en-2-yl)oxan-2-yl]methyl}-6-methyl-2,3,3'',3a,6,6'',7,7a-octahydrodispiro[furo[3,2-b]pyran-5,2'-oxolane-5',2''-pyran]-6''-yl)pent-4-enoateGenerator
Azaspiracid-3MeSH
Chemical FormulaC46H69NO12
Average Molecular Mass828.040 g/mol
Monoisotopic Mass827.482 g/mol
CAS Registry Number265996-93-8
IUPAC Name(4E)-5-(2-{hydroxy[2-hydroxy-5-methyl-6-(3-{3,5,10'-trimethyl-3',7',12'-trioxaspiro[piperidine-2,4'-tricyclo[6.3.1.0²,⁶]dodecane]-8'-yl}prop-1-en-2-yl)oxan-2-yl]methyl}-6-methyl-2,3,3'',3a,6,6'',7,7a-octahydrodispiro[furo[3,2-b]pyran-5,2'-oxolane-5',2''-pyran]-6''-yl)pent-4-enoic acid
Traditional Name(4E)-5-(2-{hydroxy[2-hydroxy-5-methyl-6-(3-{3,5,10'-trimethyl-3',7',12'-trioxaspiro[piperidine-2,4'-tricyclo[6.3.1.0²,⁶]dodecane]-8'-yl}prop-1-en-2-yl)oxan-2-yl]methyl}-6-methyl-2,3,3'',3a,6,6'',7,7a-octahydrodispiro[furo[3,2-b]pyran-5,2'-oxolane-5',2''-pyran]-6''-yl)pent-4-enoic acid
SMILESCC1CNC2(CC3OC4(CC(=C)C5OC(O)(CCC5C)C(O)C5CC6OC7(CCC8(CC=CC(O8)\C=C\CCC(O)=O)O7)C(C)CC6O5)CC(C)CC(O4)C3O2)C(C)C1
InChI IdentifierInChI=1S/C46H69NO12/c1-26-19-35-40-37(24-44(57-40)30(5)18-27(2)25-47-44)55-43(22-26,54-35)23-29(4)39-28(3)13-15-45(51,58-39)41(50)36-21-34-33(52-36)20-31(6)46(56-34)17-16-42(59-46)14-9-11-32(53-42)10-7-8-12-38(48)49/h7,9-11,26-28,30-37,39-41,47,50-51H,4,8,12-25H2,1-3,5-6H3,(H,48,49)/b10-7+
InChI KeyXGHMSEQYABFWLF-JXMROGBWSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzaspirodecane derivatives
Sub ClassNot Available
Direct ParentAzaspirodecane derivatives
Alternative ParentsNot Available
SubstituentsNot Available
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 Solubility0.0031 g/LALOGPS
logP3.38ALOGPS
logP4.24ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)3.95ChemAxon
pKa (Strongest Basic)9.32ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area163.63 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity217.5 m³·mol⁻¹ChemAxon
Polarizability92.23 ųChemAxon
Number of Rings9ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03ni-0409000030-962135bf8fd1463b2c7fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01q9-2709022000-7e7f2cf654cf0ea21fdfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00fr-4902000000-a8cb4b4eb1af80aa998eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01q9-2734792040-8026014a8bcdd794c517Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bt9-0296212340-7e83a08e437f2804144dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-1910000000-a810eeda82b30d065887Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-056r-0000000090-4467dbfa8b70fb31c333Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1009100070-3f8bfa417d0efda71b47Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-0903201340-d5b0b16e80c0766e217cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03fr-0000010190-68355b70b41e7bb84d8aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03fr-0021100190-e8b973d43a25e4e80ad3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-6690000010-dbf5a4ba24e2a71a485fSpectrum
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 IDHMDB0038231
FooDB IDFDB017476
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID77519847
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.