Mammea A/AB (CHEM024793)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:55:46 UTC
Update Date2016-11-09 01:17:57 UTC
Accession NumberCHEM024793
Identification
Common NameMammea A/AB
ClassSmall Molecule
DescriptionMammea A/AB is found in fruits. Mammea A/AB 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-8-(3-methyl-2-butenyl)-6-(2-methyl-1-oxobutyl)-4-phenyl-2H-1-benzopyran-2-one, 9ciHMDB
5,7-Dihydroxy-8-(3-methyl-2-butenyl)-6-(2-methylbutyryl)-4-phenylcoumarin, 8ciHMDB
MAB 1HMDB
Chemical FormulaC25H26O5
Average Molecular Mass406.471 g/mol
Monoisotopic Mass406.178 g/mol
CAS Registry Number7058-70-0
IUPAC Name5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-6-(2-methylbutanoyl)-4-phenyl-2H-chromen-2-one
Traditional Name5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-6-(2-methylbutanoyl)-4-phenylchromen-2-one
SMILESCCC(C)C(=O)C1=C(O)C(CC=C(C)C)=C2OC(=O)C=C(C3=CC=CC=C3)C2=C1O
InChI IdentifierInChI=1S/C25H26O5/c1-5-15(4)22(27)21-23(28)17(12-11-14(2)3)25-20(24(21)29)18(13-19(26)30-25)16-9-7-6-8-10-16/h6-11,13,15,28-29H,5,12H2,1-4H3
InChI KeyYALRCXHVQYBSJC-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 Solubility0.0048 g/LALOGPS
logP5.12ALOGPS
logP6.88ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)7.95ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity127.51 m³·mol⁻¹ChemAxon
Polarizability44.87 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, Positivesplash10-0pi3-3109000000-d305eecd40988a3813e4Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0udr-6902770000-1926159470c068eb5dfdSpectrum
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 GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("Mammea A/AB,1TBDMS,#2" TMS) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-2009800000-2d7f012742f6b6a653cbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05n1-5009100000-23f896d7b512c856c0efSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9012000000-317388c90698a90195bdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0003900000-dab2bc511c1a21436433Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fr-4029200000-6031c2c876436e4376c4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002u-9365000000-e64a05289e04050b794bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000900000-dfb39e832785760ae7f7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0025900000-732844d8fcd8ee145fabSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-3089000000-fe204e605df440e409c1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000900000-7b5974fd53d3ffdb29adSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0027900000-9fea58bb1d643b9c70feSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-4259000000-c5506d004fd49e04601bSpectrum
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 IDHMDB0030778
FooDB IDFDB002715
Phenol Explorer IDNot Available
KNApSAcK IDC00046114
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4983774
ChEBI ID429966
PubChem Compound ID6483317
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.