Mammea A/BA (CHEM024794)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:55:48 UTC
Update Date2016-11-09 01:17:57 UTC
Accession NumberCHEM024794
Identification
Common NameMammea A/BA
ClassSmall Molecule
DescriptionMammea A/BA is found in fruits. Mammea A/BA is a constituent of Mammea americana (mamey) seeds
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
5,7-Dihydroxy-6-(3-methyl-2-butenyl)-8-(3-methyl-1-oxobutyl)-4-phenyl-2H-1-benzopyran-2-one, 9ciHMDB
5,7-Dihydroxy-6-(3-methylbut-2-enyl)-8-(3-methylbutyryl)-4-phenylcoumarinHMDB
5,7-Dihydroxy-8-isovaleryl-6-(3-methyl-2-butenyl)-4-phenylcoumarin, 8ciHMDB
Chemical FormulaC25H26O5
Average Molecular Mass406.471 g/mol
Monoisotopic Mass406.178 g/mol
CAS Registry Number5224-54-4
IUPAC Name5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(3-methylbutanoyl)-4-phenyl-2H-chromen-2-one
Traditional Namemammea A/BA
SMILESCC(C)CC(=O)C1=C(O)C(CC=C(C)C)=C(O)C2=C1OC(=O)C=C2C1=CC=CC=C1
InChI IdentifierInChI=1S/C25H26O5/c1-14(2)10-11-17-23(28)21-18(16-8-6-5-7-9-16)13-20(27)30-25(21)22(24(17)29)19(26)12-15(3)4/h5-10,13,15,28-29H,11-12H2,1-4H3
InChI KeySBHOAZQBEGVQLJ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as prenylated neoflavonoids. These are neoflavonoids that features a C5-isoprenoid substituent at any position of the A, B, or C ring. Neoflavonoids are compounds with a structure based on the 4-phenylchromene backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassNeoflavonoids
Sub ClassPrenylated neoflavonoids
Direct ParentPrenylated neoflavonoids
Alternative Parents
Substituents
  • Prenylated neoflavonoid
  • 4-phenylcoumarin
  • 7-hydroxycoumarin
  • Hydroxycoumarin
  • Butyrophenone
  • Coumarin
  • Benzopyran
  • 1-benzopyran
  • Aryl alkyl ketone
  • Aryl ketone
  • Pyranone
  • Monocyclic benzene moiety
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous acid
  • Lactone
  • Ketone
  • Organoheterocyclic compound
  • Oxacycle
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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 Solubility0.0051 g/LALOGPS
logP4.81ALOGPS
logP5.98ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)5.79ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity127.49 m³·mol⁻¹ChemAxon
Polarizability44.72 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, Positivesplash10-0006-2209000000-f0d3bd06109cb1a7affaSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0zmu-4700690000-4889a74da8dabeb98b00Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1009600000-81527b42f1f08e4d89e8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052e-6019000000-152dac5160f11cb2ea42Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mo-9056000000-893dd04297f3ac521b57Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0005900000-211db22310d80f1ba422Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fr-3029200000-a447bc6f409733ba1afaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004u-9354000000-52685da1645279984733Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000900000-7b5974fd53d3ffdb29adSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0009800000-6ebe630555479c7107c0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-2196000000-64d525ad1a62d5a6412bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0014900000-e512fd602b044e5dd349Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f6t-0096000000-f8c65ef38590195a17c7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052e-1097000000-1e0c40986831585124dcSpectrum
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 IDHMDB0030779
FooDB IDFDB002716
Phenol Explorer IDNot Available
KNApSAcK IDC00010228
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4678015
ChEBI ID582316
PubChem Compound ID5748555
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.