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Zucchini factor A (FDB015285)

Record Information
Version1.0
Creation date2010-04-08 22:11:45 UTC
Update date2019-08-01 18:42:05 UTC
Primary IDFDB015285
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameZucchini factor A
Description7-Epizucchini factor A belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. 7-Epizucchini factor A has been detected, but not quantified in, fruits. This could make 7-epizucchini factor a a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 7-Epizucchini factor A.
CAS Number308811-92-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted PropertiesNot Available
Chemical FormulaC44H59NO5
IUPAC name
InChI IdentifierInChI=1S/C44H59NO5/c1-39(2)33-25-32(46)36-31(42(33,5)19-18-35(39)50-38(48)29-13-15-30(45)16-14-29)17-20-43(6)34-26-40(3,21-22-41(34,4)23-24-44(36,43)7)27-49-37(47)28-11-9-8-10-12-28/h8-16,32-35,46H,17-27,45H2,1-7H3
InChI KeyPRAFKBSUIBLSSV-UHFFFAOYSA-N
Isomeric SMILESCC1(COC(=O)C2=CC=CC=C2)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CCC(OC(=O)C2=CC=C(N)C=C2)C(C)(C)C1CC4O
Average Molecular Weight681.943
Monoisotopic Molecular Weight681.439324003
Classification
Description Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acid esters
Alternative Parents
Substituents
  • Aminobenzoic acid or derivatives
  • Benzoate ester
  • Benzoyl
  • Aniline or substituted anilines
  • Dicarboxylic acid or derivatives
  • Amino acid or derivatives
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Alcohol
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 77.50%; H 8.72%; N 2.05%; O 11.73%DFC
Melting PointMp 158-160°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]25D -52 (c, 0.9 in Py)DFC
Spectroscopic UV Data[neutral] lmax 289 (log e 4.06) (EtOH)DFC
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MSNot Available
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID246248
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36405
CRC / DFC (Dictionary of Food Compounds) IDJYY97-C:JYZ69-A
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference