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Showing Compound Zucchini factor B (FDB013128)

Record Information
Version1.0
Creation date2010-04-08 22:10:32 UTC
Update date2019-11-26 03:08:01 UTC
Primary IDFDB013128
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameZucchini factor B
DescriptionZucchini factor B belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Zucchini factor B.
CAS Number246248-10-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
11-[(Benzoyloxy)methyl]-4,4,6b,8a,11,12b,14b-heptamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicen-3-yl 4-aminobenzoic acidHMDB
Zucchini factor Bdb_source
Predicted Properties
PropertyValueSource
Water Solubility6.2e-05 g/LALOGPS
logP9.26ALOGPS
logP9.88ChemAxon
logS-7ALOGPS
pKa (Strongest Basic)2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area78.62 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity198.88 m³·mol⁻¹ChemAxon
Polarizability78.78 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC44H57NO4
IUPAC name11-[(benzoyloxy)methyl]-4,4,6b,8a,11,12b,14b-heptamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicen-3-yl 4-aminobenzoate
InChI IdentifierInChI=1S/C44H57NO4/c1-39(2)34-18-17-33-32(42(34,5)21-20-36(39)49-38(47)30-13-15-31(45)16-14-30)19-22-44(7)35-27-40(3,23-24-41(35,4)25-26-43(33,44)6)28-48-37(46)29-11-9-8-10-12-29/h8-17,19,34-36H,18,20-28,45H2,1-7H3
InChI KeyVKNUHXUEPNYSDN-UHFFFAOYSA-N
Isomeric SMILESCC1(COC(=O)C2=CC=CC=C2)CCC2(C)CCC3(C)C4=CCC5C(C)(C)C(CCC5(C)C4=CCC3(C)C2C1)OC(=O)C1=CC=C(N)C=C1
Average Molecular Weight663.9277
Monoisotopic Molecular Weight663.428759317
Classification
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Aminobenzoic acid or derivatives
  • Benzoate ester
  • Benzoic acid or derivatives
  • Benzoyl
  • Aniline or substituted anilines
  • Benzenoid
  • Dicarboxylic acid or derivatives
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Amino acid or derivatives
  • Carboxylic acid derivative
  • Organic oxide
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 79.60%; H 8.65%; N 2.11%; O 9.64%DFC
Melting PointMp 204-206°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]25D -130 (c, 0.9 in CHCl3)DFC
Spectroscopic UV Data290 (log e 4.06) (EtOH)DFC
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-08ov-0500198000-07f130f21acabc323e222016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0adi-0901461000-4da9ebc083486b1af4002016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fr-3900410000-8f947964f527300f3f862016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1300039000-7e66682a570917327c1e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0hbc-5900033000-800a768d5d47b2502f432016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00bc-7900100000-ae7408f11b7f14c768e82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000009000-cdccb36cfd592f89c23e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0200-9600005000-0aa9af5989d50e6299c02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-9000000000-656ed1497edffe4dc28e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0101195000-9c8e2ff4a04963c0be252021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bvl-0789878000-9830cfe1628d17988d322021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kmi-1910500000-67cb4290ca2038e15bd52021-09-23View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34610
CRC / DFC (Dictionary of Food Compounds) IDMPH91-L:HOV06-X
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