Mammea E/BA (CHEM024842)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:57:39 UTC
Update Date2016-11-09 01:17:58 UTC
Accession NumberCHEM024842
Identification
Common NameMammea E/BA
ClassSmall Molecule
DescriptionMammea E/BA is found in fruits. Mammea E/BA is isolated from seeds of Mammea americana (mamey
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Mammea e/ba cyclo DHMDB
1-[5,7-Dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(3-methylbutanoyl)-2-oxo-2H-chromen-4-yl]propyl acetic acidHMDB
Chemical FormulaC24H30O7
Average Molecular Mass430.491 g/mol
Monoisotopic Mass430.199 g/mol
CAS Registry Number111321-13-2
IUPAC Name1-[5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(3-methylbutanoyl)-2-oxo-2H-chromen-4-yl]propyl acetate
Traditional Name1-[5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(3-methylbutanoyl)-2-oxochromen-4-yl]propyl acetate
SMILESCCC(OC(C)=O)C1=CC(=O)OC2=C1C(O)=C(CC=C(C)C)C(O)=C2C(=O)CC(C)C
InChI IdentifierInChI=1S/C24H30O7/c1-7-18(30-14(6)25)16-11-19(27)31-24-20(16)22(28)15(9-8-12(2)3)23(29)21(24)17(26)10-13(4)5/h8,11,13,18,28-29H,7,9-10H2,1-6H3
InChI KeyYOWZJSSQEMLPTC-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
  • Carboxylic acid ester
  • Ketone
  • Lactone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.011 g/LALOGPS
logP3.93ALOGPS
logP4.94ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)5.77ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area110.13 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity118.08 m³·mol⁻¹ChemAxon
Polarizability46.55 ųChemAxon
Number of Rings2ChemAxon
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, Positivesplash10-0006-7009200000-c956c6a23669322b3498Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0a4l-3000390000-244b853e5d5a87582526Spectrum
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, Positivesplash10-008i-1009600000-f2048c723b6fec55ad1bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-2009100000-da4d22f2a7fbec30ed33Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kur-5039100000-65456a6fae075aed44a1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004r-1009700000-eaac4a7480ff55b07d1fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0551-4019200000-df6d0bb22ab88fb1050eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-054o-9347000000-f06d0a479d0a37f7b281Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05pc-2019400000-7ae76abfbd9d2b9c9d32Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9001000000-8875e101af1412a9ad71Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9011000000-0c41971ac60e862d79dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0009700000-b6102fea7d4a77238808Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00wi-0019100000-3718e0c0be71afd97f14Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ur-1029000000-aeffb8b6da4b934245fbSpectrum
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 IDHMDB0030815
FooDB IDFDB002771
Phenol Explorer IDNot Available
KNApSAcK IDC00056463
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID9692380
ChEBI ID175485
PubChem Compound ID11517592
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.