Diosbulbinoside D (CHEM023691)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:14:02 UTC
Update Date2016-11-09 01:17:45 UTC
Accession NumberCHEM023691
Identification
Common NameDiosbulbinoside D
ClassSmall Molecule
DescriptionA choline that is the parent compound of the cholines class, consisting of ethanolamine having three methyl substituents attached to the amino function.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
BilineurineChEBI
CHOLINE ionChEBI
N,N,N-Trimethylethanol-ammoniumChEBI
N-TrimethylethanolamineChEBI
TrimethylethanolamineChEBI
Choline cationKegg
(2-Hydroxyethyl)trimethyl ammoniumHMDB
(2-Hydroxyethyl)trimethylammoniumHMDB
(beta-Hydroxyethyl)trimethylammoniumHMDB
2-Hydroxy-N,N,N-trimethyl-ethanaminiumHMDB
2-Hydroxy-N,N,N-trimethylethanaminiumHMDB
BiocolinaHMDB
BiocolineHMDB
CholinumHMDB
HepacholineHMDB
HormoclineHMDB
LipotrilHMDB
N,N,N-TrimethylethanolammoniumHMDB
NeocolinaHMDB
ParesanHMDB
Choline O-sulfateHMDB
Citrate, cholineHMDB
FagineHMDB
Hydroxide, cholineHMDB
VidineHMDB
BursineHMDB
Chloride, cholineHMDB
Choline chlorideHMDB
Choline citrateHMDB
Bitartrate, cholineHMDB
Choline bitartrateHMDB
Choline hydroxideHMDB
Choline O sulfateHMDB
O-Sulfate, cholineHMDB
Chemical FormulaC25H30O11
Average Molecular Mass506.499 g/mol
Monoisotopic Mass506.179 g/mol
CAS Registry Number66756-59-0
IUPAC Name8-(furan-3-yl)-10-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,14-dioxatetracyclo[11.2.1.0²,¹¹.0⁵,¹⁰]hexadec-2-ene-6,15-dione
Traditional Name8-(furan-3-yl)-10-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,14-dioxatetracyclo[11.2.1.0²,¹¹.0⁵,¹⁰]hexadec-2-ene-6,15-dione
SMILESCC12CC(OC(=O)C1CC(OC1OC(CO)C(O)C(O)C1O)=C1C3CC(CC21)OC3=O)C1=COC=C1
InChI IdentifierInChI=1S/C25H30O11/c1-25-7-16(10-2-3-32-9-10)34-23(31)14(25)6-15(18-12-4-11(5-13(18)25)33-22(12)30)35-24-21(29)20(28)19(27)17(8-26)36-24/h2-3,9,11-14,16-17,19-21,24,26-29H,4-8H2,1H3
InChI KeyKXNADXBKEHOTDP-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as cholines. These are organic compounds containing a N,N,N-trimethylethanolammonium cation.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassQuaternary ammonium salts
Direct ParentCholines
Alternative Parents
Substituents
  • Choline
  • Tetraalkylammonium salt
  • 1,2-aminoalcohol
  • Alkanolamine
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic salt
  • Primary alcohol
  • Organooxygen compound
  • Amine
  • Alcohol
  • Organic cation
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility5.69 g/LALOGPS
logP-0.11ALOGPS
logP-0.96ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)12.2ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area165.12 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity118.93 m³·mol⁻¹ChemAxon
Polarizability50.16 ųChemAxon
Number of Rings6ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-08i9-4203900000-c893aa989b913da7846cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0abi-2212149000-cd9fb16a42871fecab68Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052b-1239530000-3806ebe5b02caad647beSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-1239000000-4061c30ad76de0f379b4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002g-9576000000-e10040b174599fe406b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0btc-2224960000-fcc9546f0820ab35979aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0007-2269400000-2c9fd9414cdcae35ddf7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0005-5098000000-6faac8d6884f12817755Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB00122
HMDB IDHMDB0000097
FooDB IDFDB000710
Phenol Explorer IDNot Available
KNApSAcK IDC00007298
BiGG ID33910
BioCyc IDCHOLINE
METLIN ID56
PDB IDNot Available
Wikipedia LinkCholine
Chemspider ID299
ChEBI ID15354
PubChem Compound ID305
Kegg Compound IDC00114
YMDB IDYMDB00227
ECMDB IDECMDB00097
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
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13. https://www.ncbi.nlm.nih.gov/pubmed/?term=19246089
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=20038853
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=20446114
16. https://www.ncbi.nlm.nih.gov/pubmed/?term=22770225
17. https://www.ncbi.nlm.nih.gov/pubmed/?term=22961562
18. https://www.ncbi.nlm.nih.gov/pubmed/?term=23095202
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20. https://www.ncbi.nlm.nih.gov/pubmed/?term=23637565
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22. https://www.ncbi.nlm.nih.gov/pubmed/?term=6420466
23. https://www.ncbi.nlm.nih.gov/pubmed/?term=7590654
24. https://www.ncbi.nlm.nih.gov/pubmed/?term=9517478
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