Mammea A/AB cyclo F (CHEM024724)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:52:59 UTC
Update Date2016-11-09 01:17:56 UTC
Accession NumberCHEM024724
Identification
Common NameMammea A/AB cyclo F
ClassSmall Molecule
DescriptionMammea A/AB cyclo F is found in fruits. Mammea A/AB cyclo F is a constituent of Mammea americana (mamey)
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,2-dihydro-5-Hydroxy-2-(1-hydroxy-1-methylethyl)-4-(2-methylbutyryl)-6-phenylfurano[2,3-H][1]benzopyran-8-oneHMDB
8,9-dihydro-5-Hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxobutyl)-4-phenyl-2H-furo[2,3-H]-1-benzopyran-2-one, 9ciHMDB
MAB3HMDB
Chemical FormulaC25H26O6
Average Molecular Mass422.470 g/mol
Monoisotopic Mass422.173 g/mol
CAS Registry Number30390-13-7
IUPAC Name5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-4-phenyl-2H,8H,9H-furo[2,3-h]chromen-2-one
Traditional Name5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-4-phenyl-8H,9H-furo[2,3-h]chromen-2-one
SMILESCCC(C)C(=O)C1=C2OC(CC2=C2OC(=O)C=C(C3=CC=CC=C3)C2=C1O)C(C)(C)O
InChI IdentifierInChI=1S/C25H26O6/c1-5-13(2)21(27)20-22(28)19-15(14-9-7-6-8-10-14)12-18(26)31-23(19)16-11-17(25(3,4)29)30-24(16)20/h6-10,12-13,17,28-29H,5,11H2,1-4H3
InChI KeyAVIZABGQXBMRCJ-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
  • Angular furanocoumarin
  • Furanocoumarin
  • Butyrophenone
  • Coumarin
  • Benzopyran
  • 1-benzopyran
  • Coumaran
  • Aryl alkyl ketone
  • Aryl ketone
  • Alkyl aryl ether
  • Pyranone
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Vinylogous acid
  • Heteroaromatic compound
  • Tertiary alcohol
  • Lactone
  • Ketone
  • Organoheterocyclic compound
  • Ether
  • Oxacycle
  • Organooxygen compound
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxygen compound
  • Organic oxide
  • 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 Solubility0.0072 g/LALOGPS
logP4.17ALOGPS
logP4.76ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)8.45ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area93.06 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity126.08 m³·mol⁻¹ChemAxon
Polarizability45.57 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9206200000-149aa4eb26563dfa2001Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0ue9-8900350000-6326272a9f7de10b5a1eSpectrum
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_1) - 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 cyclo F,1TBDMS,#1" TMS) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0003900000-49f120c68b8318d1c42bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-3039300000-b35b895f9c3c1a7f1435Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014u-6189000000-727b83d6244b95dd5307Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000900000-1a0e5664f3fc8624ecf1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0006900000-a30f91e561c333ec2937Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0570-3049000000-0e50b6260e539b1b82eaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fr-1004900000-f0c5959c6aba78c7d061Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05ts-4009400000-eae3b515a04556e8191eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053r-9046000000-80a1029169f3ba996fcfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000900000-8fb2efdce05627b1ce25Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0002900000-c29ecab108a6893f603fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0596-3039000000-c34334bc72577f7feb0fSpectrum
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 IDHMDB0030713
FooDB IDFDB002635
Phenol Explorer IDNot Available
KNApSAcK IDC00010225
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID10190950
ChEBI ID546083
PubChem Compound ID21579161
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.