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Showing Compound 25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside] (FDB015210)

Record Information
Version1.0
Creation date2010-04-08 22:11:42 UTC
Update date2019-11-26 03:11:17 UTC
Primary IDFDB015210
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside]
Description25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside] belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Based on a literature review a significant number of articles have been published on 25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside].
CAS Number178062-91-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.41 g/LALOGPS
logP0.98ALOGPS
logP-0.93ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)9.9ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area302.82 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity213.79 m³·mol⁻¹ChemAxon
Polarizability89.24 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC43H62O18
IUPAC name(3E)-6-(4,13-dihydroxy-1,6,11,15-tetramethyl-17-oxo-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6,8-tetraen-14-yl)-5,6-dihydroxy-2-methylhept-3-en-2-yl acetate
InChI IdentifierInChI=1S/C43H62O18/c1-18-20-9-10-26-40(5)14-23(47)36(43(8,56)27(48)11-12-39(3,4)61-19(2)45)41(40,6)15-28(49)42(26,7)21(20)13-22(46)35(18)60-38-34(55)32(53)30(51)25(59-38)17-57-37-33(54)31(52)29(50)24(16-44)58-37/h9-13,23-27,29-34,36-38,44,46-48,50-56H,14-17H2,1-8H3/b12-11+
InChI KeySQETUVZNOCBWJQ-VAWYXSNFSA-N
Isomeric SMILESCC(=O)OC(C)(C)\C=C\C(O)C(C)(O)C1C(O)CC2(C)C3C=CC4=C(C)C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)=C(O)C=C4C3(C)C(=O)CC12C
Average Molecular Weight866.9416
Monoisotopic Molecular Weight866.39361518
Classification
Description Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal glycosides
Alternative Parents
Substituents
  • Steroidal glycoside
  • 20-hydroxysteroid
  • Steroid ester
  • 2-hydroxysteroid
  • Hydroxysteroid
  • 11-oxosteroid
  • Oxosteroid
  • 16-hydroxysteroid
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Phenolic glycoside
  • Phenanthrene
  • Alkyl glycoside
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Naphthalene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Fatty acyl
  • Benzenoid
  • Oxane
  • Tertiary alcohol
  • Cyclic alcohol
  • Carboxylic acid ester
  • Ketone
  • Secondary alcohol
  • Oxacycle
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Acetal
  • Polyol
  • Organooxygen compound
  • Organic oxide
  • Carbonyl group
  • Alcohol
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-0001051190-3800a22e605e6f135daf2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0036-0202692130-993d058efdb8f1f119cd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-005m-2418590020-b40911ce146bc30350162016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0avm-4511031190-f42542be8192a163ee132016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052e-6912043020-f11c43b43890213436bd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9212350000-cf634d29cbf0e86db4942016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-1000203790-c8b64fa48e9cc6f256db2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05mx-9402302260-353607a2d6cc2e0d20d32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014j-4903100000-2046a9ed8ec4441269ee2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000200290-6cc00cf5c79f8a6aae252021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000020-68324afac6b232a1c4482021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-8000911330-16ed53e102a715fed5d62021-09-23View 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 IDHMDB36339
CRC / DFC (Dictionary of Food Compounds) IDLWZ85-K:JYR12-Q
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
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