Record Information
Version1.0
Creation date2010-04-08 22:12:03 UTC
Update date2019-11-26 03:12:14 UTC
Primary IDFDB015804
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCeanothenic acid
DescriptionCeanothenic acid, also known as ceanothenate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Ceanothenic acid is a weakly acidic compound (based on its pKa).
CAS NumberNot Available
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.00055 g/LALOGPS
logP5.18ALOGPS
logP6.26ChemAxon
logS-5.9ALOGPS
pKa (Strongest Acidic)4.28ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity129.34 m³·mol⁻¹ChemAxon
Polarizability52 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC29H42O4
IUPAC name(1S,2R,9S,13R,15R,18S)-2,6,6,9-tetramethyl-15-(prop-1-en-2-yl)pentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icos-7-ene-1,18-dicarboxylic acid
InChI IdentifierInChI=1S/C29H42O4/c1-17(2)18-9-12-28(23(30)31)15-16-29(24(32)33)19(22(18)28)7-8-21-26(5)14-13-25(3,4)20(26)10-11-27(21,29)6/h13-14,18-22H,1,7-12,15-16H2,2-6H3,(H,30,31)(H,32,33)/t18-,19+,20?,21?,22?,26-,27+,28-,29+/m0/s1
InChI KeyCMDOQXSBVNWCEM-JEPMADDYSA-N
Isomeric SMILES[H][C@]12CCC3[C@@]4(C)C=CC(C)(C)C4CC[C@@]3(C)[C@@]1(CC[C@]1(CC[C@H](C21)C(C)=C)C(O)=O)C(O)=O
Average Molecular Weight454.6414
Monoisotopic Molecular Weight454.308309832
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 ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic 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-MSCeanothenic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0570-0711900000-942bd15126062b106c1bSpectrum
Predicted GC-MSCeanothenic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-2300390000-f330143a75f1ed06b098Spectrum
Predicted GC-MSCeanothenic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0002900000-0ee50c946885625fc6fd2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bt9-0109800000-f86956aef6be3c4c4af62016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0iki-2439200000-64bc191549d9288c7ca22016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0zfr-0000900000-a0b1a92ad911707cbd0c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0005900000-cb80a1b037a8e94fa7862016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0296-0009500000-ab4b164eb11abfdc5c732016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0002900000-9ae87517123d715c93f32021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a5i-3109700000-400f7f2ec591be37fe9e2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-8910100000-d0a390ddb2f35b4ed6352021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000900000-f1e50cbc29fd693b50b22021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfr-0000900000-b7e315b5ea62ab9d201d2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zfu-0005900000-5e221d193c863971ed922021-09-25View 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 IDHMDB36850
CRC / DFC (Dictionary of Food Compounds) IDKJL46-J:KJL46-J
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
Black teaExpected but not quantifiedNot AvailableDFC CODES
Green teaExpected but not quantifiedNot AvailableDFC CODES
Herbal teaExpected but not quantifiedNot AvailableDFC CODES
Red teaExpected but not quantifiedNot AvailableDFC CODES
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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