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Showing Compound 6''-O-Acetylholocalin (FDB015202)

Record Information
Version1.0
Creation date2010-04-08 22:11:42 UTC
Update date2019-11-26 03:11:17 UTC
Primary IDFDB015202
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name6''-O-Acetylholocalin
Description6''-O-Acetylholocalin belongs to the class of organic compounds known as cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group. 6''-O-Acetylholocalin has been detected, but not quantified in, fruits. This could make 6''-O-acetylholocalin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 6''-O-Acetylholocalin.
CAS Number298-02-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility16 g/LALOGPS
logP-0.09ALOGPS
logP-0.68ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)9.32ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area149.47 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity81.23 m³·mol⁻¹ChemAxon
Polarizability33.39 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H19NO8
IUPAC name{6-[cyano(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate
InChI IdentifierInChI=1S/C16H19NO8/c1-8(18)23-7-12-13(20)14(21)15(22)16(25-12)24-11(6-17)9-3-2-4-10(19)5-9/h2-5,11-16,19-22H,7H2,1H3
InChI KeyNIVXKMKLZUXGSY-UHFFFAOYSA-N
Isomeric SMILESCC(=O)OCC1OC(OC(C#N)C2=CC(O)=CC=C2)C(O)C(O)C1O
Average Molecular Weight353.324
Monoisotopic Molecular Weight353.111066589
Classification
Description Belongs to the class of organic compounds known as cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentCyanogenic glycosides
Alternative Parents
Substituents
  • Cyanogenic glycoside
  • O-glycosyl compound
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Monosaccharide
  • Oxane
  • Benzenoid
  • Carboxylic acid ester
  • Secondary alcohol
  • Acetal
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Carbonitrile
  • Nitrile
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Carbonyl group
  • Alcohol
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS6''-O-Acetylholocalin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-053f-8893000000-3ad3d85cf43454b381d0Spectrum
Predicted GC-MS6''-O-Acetylholocalin, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-4030259000-9cddf8c958cece8e0b2bSpectrum
Predicted GC-MS6''-O-Acetylholocalin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1936000000-6b15623ad10e07fb172a2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0910000000-028b62dc30f2ac74c09c2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uk9-4900000000-3c038b93b1665869227b2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0pbd-9515000000-cf402ed06d91aa69eca12016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4j-9610000000-9f4519b064d0ca1b4b842016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4m-9500000000-4ff6ab1e7597d3d6b90b2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f89-0902000000-4c9c33485dbf55a59eb82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-e4916391db8177c2c4992021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fsi-2900000000-7e22fbab4efb1d1951ab2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udm-1937000000-5f82a8b5d66ffc52b44f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-053r-3911000000-f84ed8033ba6b558e3662021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052e-8900000000-a622ea920cf87eb514bb2021-09-22View 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 IDHMDB36331
CRC / DFC (Dictionary of Food Compounds) IDDZM56-A:JYQ60-Y
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