Mammea B/BA (CHEM024798)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:55:57 UTC
Update Date2016-11-09 01:17:57 UTC
Accession NumberCHEM024798
Identification
Common NameMammea B/BA
ClassSmall Molecule
DescriptionMammea B/BA is found in fruits. Mammea B/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
4-N-Propyl-5,7-dihydroxy-6-isopentenyl-8-isovalerylcoumarinHMDB
5,7-Dihydroxy-6-(3-methyl-2-butenyl)-8-(3-methyl-1-oxobutyl)-4-propyl-2H-1-benzopyran-2-one, 9ciHMDB
5,7-Dihydroxy-8-isovaleryl-6-(3-methyl-2-butenyl)-4-propylcoumarin, 8ciHMDB
Ferruol bHMDB
MammeinHMDB
Chemical FormulaC22H28O5
Average Molecular Mass372.455 g/mol
Monoisotopic Mass372.194 g/mol
CAS Registry Number521-38-0
IUPAC Name5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(3-methylbutanoyl)-4-propyl-2H-chromen-2-one
Traditional Name5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(3-methylbutanoyl)-4-propylchromen-2-one
SMILESCCCC1=CC(=O)OC2=C1C(O)=C(CC=C(C)C)C(O)=C2C(=O)CC(C)C
InChI IdentifierInChI=1S/C22H28O5/c1-6-7-14-11-17(24)27-22-18(14)20(25)15(9-8-12(2)3)21(26)19(22)16(23)10-13(4)5/h8,11,13,25-26H,6-7,9-10H2,1-5H3
InChI KeyLYJWLIYDNZREPC-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassHydroxycoumarins
Direct Parent7-hydroxycoumarins
Alternative Parents
Substituents
  • 7-hydroxycoumarin
  • Butyrophenone
  • Benzopyran
  • 1-benzopyran
  • Aryl alkyl ketone
  • Aryl ketone
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous acid
  • Ketone
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • 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 Solubility0.011 g/LALOGPS
logP4.39ALOGPS
logP5.73ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)5.88ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity107.42 m³·mol⁻¹ChemAxon
Polarizability41.62 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05r3-3019000000-1787a64304041a36a216Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0udi-6020980000-5ed39cf8a50aaffd3abfSpectrum
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, Positivesplash10-00di-0009000000-4d88e5b1179f494d06ffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-4059000000-ca4a26e58bb25c1dc537Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-5091000000-ac012a8db8a138f8c8d4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0019000000-f883c2b858953ef74a49Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0079-4098000000-cc7e8dcc5bd041bc18e9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-8293000000-439811f963da7499c0b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0009000000-c2932d6314d94b238227Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00xr-0039000000-544414433efe940669b7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0c0c-1091000000-0d8b08e3c34f47bcfd93Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0009000000-55bb1e96ca5a96945717Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0029000000-991f4f2183781e1e541cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-3291000000-02a364d407041348bb1aSpectrum
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 IDHMDB0030783
FooDB IDFDB002720
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4590165
ChEBI ID1177619
PubChem Compound ID5489487
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.