| Common Name |
Deltonin
| Description |
Deltonin is found in onion-family vegetables. Deltonin is a constituent of Allium vineale (wild garlic).Deltonin belongs to the family of Tetrahexoses. These are tetrasaccharides containing four hexose carbohydrates.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29311 (Deltonin)
| Synonyms |
| Value |
Source |
Trilloside aHMDB
| Chemical Formlia |
C45H72O17
| Average Molecliar Weight |
885.043
| Monoisotopic Molecliar Weight |
884.476950878
| IUPAC Name |
2-{[4-hydroxy-2-(hydroxymethyl)-6-{5,7,9,13-tetramethyl-5-oxaspiro[oxane-2,6-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18-eneoxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
| Traditional Name |
2-{[4-hydroxy-2-(hydroxymethyl)-6-{5,7,9,13-tetramethyl-5-oxaspiro[oxane-2,6-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18-eneoxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
| CAS Registry Number |
55659-75-1
| SMILES |
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CO1
| InChI Identifier |
InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-35(52)33(50)31(48)21(3)56-40)37(54)38(29(17-47)59-42)60-41-36(53)34(51)32(49)28(16-46)58-41/h6,19-21,23-42,46-54H,7-18H2,1-5H3
| InChI Key |
OLAMGHNQGZIWHZ-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.
| Kingdom |
Organic compounds
| Super Class |
Lipids and lipid-like moleclies
| Class |
Steroids and steroid derivatives
| Sub Class |
Steroidal glycosides
| Direct Parent |
Steroidal saponins
| Alternative Parents |
Triterpenoids
Spirostanes and derivatives
Oligosaccharides
Delta-5-steroids
O-glycosyl compounds
Oxanes
Oxolanes
Secondary alcohols
1,2-diols
Oxacyclic compounds
Acetals
Primary alcohols
Hydrocarbon derivatives
| Substituents |
Steroidal saponin
Polycyclic triterpenoid
Triterpenoid
Spirostane skeleton
Oligosaccharide
Delta-5-steroid
O-glycosyl compound
Glycosyl compound
Oxane
Saccharide
Oxolane
Secondary alcohol
Polyol
1,2-diol
Oxacycle
Organoheterocyclic compound
Acetal
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound
| Molecliar Framework |
Aliphatic heteropolycyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point196 – 200 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.35 mg/mLALOGPS
logP0.78ALOGPS
logP0.66ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)11.88ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area255.91 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity215.96 m3·mol-1ChemAxon
Polarizability94.85 Å3ChemAxon
Number of Rings9ChemAxon
Bioavailability0ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Cytoplasm
Extracellliar
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000368
| KNApSAcK ID |
C00003571
| Chemspider ID |
3680905
| KEGG Compound ID |
C08894
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29311
| Metagene Link |
HMDB29311
| METLIN ID |
Not Available
| PubChem Compound |
4483040
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Oxantel (pamoate)
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 9605573
