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Showing Compound 3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid (FDB017230)

Record Information
Version1.0
Creation date2010-04-08 22:12:58 UTC
Update date2019-11-26 03:14:29 UTC
Primary IDFDB017230
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid
Description3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid 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 3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid.
CAS Number351333-71-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0006 g/LALOGPS
logP7.3ALOGPS
logP8.08ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)4.74ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area113.29 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity183.07 m³·mol⁻¹ChemAxon
Polarizability74.61 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC40H56O7
IUPAC name11-hydroxy-10-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
InChI IdentifierInChI=1S/C40H56O7/c1-23-15-18-40(35(44)45)20-19-38(6)26(33(40)24(23)2)11-13-31-37(5)22-28(42)34(36(3,4)30(37)16-17-39(31,38)7)47-32(43)14-10-25-9-12-27(41)29(21-25)46-8/h9-12,14,21,23-24,28,30-31,33-34,41-42H,13,15-20,22H2,1-8H3,(H,44,45)/b14-10+
InChI KeyLOYUSEWSBJOCNL-GXDHUFHOSA-N
Isomeric SMILESCOC1=CC(\C=C\C(=O)OC2C(O)CC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(CCC43C)C(O)=O)C2(C)C)=CC=C1O
Average Molecular Weight648.8684
Monoisotopic Molecular Weight648.402604146
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
  • Coumaric acid or derivatives
  • Cinnamic acid or derivatives
  • Hydroxycinnamic acid or derivatives
  • Cinnamic acid ester
  • Methoxyphenol
  • Methoxybenzene
  • Phenoxy compound
  • Phenol ether
  • Styrene
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Fatty acid ester
  • Alkyl aryl ether
  • Phenol
  • Benzenoid
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Monocyclic benzene moiety
  • Alpha,beta-unsaturated carboxylic ester
  • Cyclic alcohol
  • Enoate ester
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Ether
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • 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
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0032-0209605000-454f9d43a96cf67d4bf3Spectrum
Predicted GC-MS3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid, TMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid, TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid, TMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid, TMS_2_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid, TMS_2_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid, TMS_2_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid, TMS_3_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid, TBDMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid, TBDMS_2_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid, TBDMS_2_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid, TBDMS_2_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid, "3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid,1TMS,#1" TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0032-0400509000-79cb4e09cb3b388cbd482016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-0700915000-703ef359470c989c53982016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-1302902000-4ea5c286b8f0555fed352016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0300309000-e0085deb6b38f8c968132016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fi9-0600924000-04fcb22c68f50bf64f542016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0500900000-ed8e6df107f3a0eb2eb42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0100409000-bade8d90be00c5c2b4ff2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0912301000-e284c8cf70df109384e82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-5931320000-3f6bbe1a7b5809e42d452021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000009000-b52ab98cb8bd6d9585aa2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fmj-0900502000-fb6296c08c32f991688c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000t-0900213000-744c92d9e6c9677e11f62021-09-22View 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 IDHMDB38021
CRC / DFC (Dictionary of Food Compounds) IDJRD51-M:KWO42-H
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
No data available in table
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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