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Showing Compound 6beta-Hydroxyasiatic acid (FDB015600)

Record Information
Version1.0
Creation date2010-04-08 22:11:56 UTC
Update date2019-11-26 03:11:55 UTC
Primary IDFDB015600
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name6beta-Hydroxyasiatic acid
Description6beta-Hydroxyasiatic acid, also known as 6b-hydroxyasiatate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on 6beta-Hydroxyasiatic acid.
CAS Number18449-41-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.036 g/LALOGPS
logP3.52ALOGPS
logP2.92ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)4.64ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area118.22 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity138.43 m³·mol⁻¹ChemAxon
Polarizability57.5 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC30H48O6
IUPAC name(1S,2R,4aS,6aS,6bR,8R,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-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/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21?,22+,23?,24+,26-,27+,28-,29-,30+/m1/s1
InChI KeyPRAUVHZJPXOEIF-VGKQSNDQSA-N
Isomeric SMILES[H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C3[C@H](O)C[C@@]12C)C(O)=O
Average Molecular Weight504.6985
Monoisotopic Molecular Weight504.345089268
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
  • 12-hydroxysteroid
  • Hydroxysteroid
  • 12-beta-hydroxysteroid
  • 7-hydroxysteroid
  • 7-alpha-hydroxysteroid
  • Steroid
  • Cyclic alcohol
  • Secondary alcohol
  • Polyol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Primary alcohol
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Aliphatic homopolycyclic compound
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-MS6beta-Hydroxyasiatic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-1001900000-58d89a31533409a2c9d2Spectrum
Predicted GC-MS6beta-Hydroxyasiatic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-1012009000-543a30d2a4e97333557cSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05n0-0000910000-fda6c51c6f56ac37e55c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014r-0000900000-bd3be9a0ef9b397bcbe72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-3211900000-2d60b413d0ced05e3ec42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000960000-ef5e0e8f3cb3e948deaa2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pdu-0000910000-b50e34877a2b043e98072016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-2000900000-77a51c7f53470e86b6912016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000790000-ce39baaa5295d1b120dc2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aor-1100920000-c01a60e23ce72f5d98fc2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-2923000000-d4e3da75695a4f6bd34a2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000090000-34c89fbdc51389a930282021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0000960000-821a399c48ae4dfef8592021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0000910000-df6a8f64cd8eba621ccc2021-09-25View Spectrum
NMRNot Available
ChemSpider ID227128
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID258809
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36670
CRC / DFC (Dictionary of Food Compounds) IDKDS60-C:KDS61-D
EAFUS IDNot Available
Dr. Duke IDBRAHMIC-ACID
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
Processing...
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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).