Heliocide B2 (CHEM033889)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:30:33 UTC
Update Date2016-11-09 01:21:01 UTC
Accession NumberCHEM033889
Identification
Common NameHeliocide B2
ClassSmall Molecule
DescriptionHeliocide B2 is found in fats and oils. Heliocide B2 is a constituent of Gossypium sp.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC26H32O5
Average Molecular Mass424.529 g/mol
Monoisotopic Mass424.225 g/mol
CAS Registry Number69734-89-0
IUPAC Name2-hydroxy-3-methoxy-10a-methyl-7-(4-methylpent-3-en-1-yl)-9,10-dioxo-4-(propan-2-yl)-5,8,8a,9,10,10a-hexahydroanthracene-1-carbaldehyde
Traditional Name2-hydroxy-4-isopropyl-3-methoxy-10a-methyl-7-(4-methylpent-3-en-1-yl)-9,10-dioxo-8,8a-dihydro-5H-anthracene-1-carbaldehyde
SMILESCOC1=C(O)C(C=O)=C2C(=O)C3CC(CCC=C(C)C)=CCC3(C)C(=O)C2=C1C(C)C
InChI IdentifierInChI=1S/C26H32O5/c1-14(2)8-7-9-16-10-11-26(5)18(12-16)23(29)20-17(13-27)22(28)24(31-6)19(15(3)4)21(20)25(26)30/h8,10,13,15,18,28H,7,9,11-12H2,1-6H3
InChI KeyFGQZFAWOAMMXKN-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassAnthracenes
Sub ClassAnthraquinones
Direct ParentHydroxyanthraquinones
Alternative Parents
Substituents
  • Hydroxyanthraquinone
  • Cadinane sesquiterpenoid
  • Sesquiterpenoid
  • Tetralin
  • Anisole
  • Quinone
  • Aryl ketone
  • Aryl alkyl ketone
  • Alkyl aryl ether
  • Aryl-aldehyde
  • Vinylogous acid
  • Ketone
  • Ether
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Aldehyde
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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 Solubility0.0035 g/LALOGPS
logP4.35ALOGPS
logP5.89ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)6.98ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area80.67 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity124.58 m³·mol⁻¹ChemAxon
Polarizability48.38 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-6539600000-fb663cf4a8b461eec229Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-001i-2200900000-ea26408830a920061d7aSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0004900000-7a502431a68158d70dcaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pvj-2198100000-2b0eadf44fed74d01b8dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pvi-9417100000-8470aefedef5d2778874Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000900000-f16ad141ad343f46d8f9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0005900000-a86a4c19726f50ad286fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-4029100000-207e1730b8e296b04f15Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0002900000-3ad51a00754d9fb7a14aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-057i-0009200000-7135d23d4dabf9f34245Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-054o-4629000000-3a286205755a68bbb0a7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000900000-5b29951e5ffb9123f005Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0004900000-e263efb4b257d6b5008aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00g0-0009400000-441ab7a2867aca9904f4Spectrum
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 IDHMDB0040747
FooDB IDFDB020557
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35015011
ChEBI ID176063
PubChem Compound ID25201118
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.