| Common Name |
Collettiside I
| Description |
Capsicoside A3 is found in herbs and spices. Capsicoside A3 is a constituent of Capsicum annuum roots.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29310 (Collettiside I)
| Synonyms |
| Value |
Source |
Alliumoside a?HMDB
Diosgenin 3-O-beta-D-glucopyranosideHMDB
Diosgenin glucosideHMDB
DisoglusideHMDB
Disogluside, innHMDB
DisoglusidoHMDB
DisoglusidumHMDB
Funkioside aHMDB
Melongoside bHMDB
Polygonatoside aHMDB
Polyphyllin aHMDB
TrillinHMDB
WA 185HMDB
| Chemical Formlia |
C33H52O8
| Average Molecliar Weight |
576.7612
| Monoisotopic Molecliar Weight |
576.36621864
| IUPAC Name |
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}oxane-3,4,5-triol
| Traditional Name |
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}oxane-3,4,5-triol
| CAS Registry Number |
14144-06-0
| SMILES |
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1
| InChI Identifier |
InChI=1S/C33H52O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h5,17-18,20-30,34-37H,6-16H2,1-4H3
| InChI Key |
WXMARHKAXWRNDM-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities 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 |
Chemical entities
| Super Class |
Organic compounds
| Class |
Lipids and lipid-like moleclies
| Sub Class |
Steroids and steroid derivatives
| Direct Parent |
Steroidal saponins
| Alternative Parents |
Triterpenoids
Spirostanes and derivatives
Delta-5-steroids
O-glycosyl compounds
Ketals
Oxanes
Monosaccharides
Tetrahydrofurans
Secondary alcohols
Polyols
Oxacyclic compounds
Primary alcohols
Hydrocarbon derivatives
| Substituents |
Steroidal saponin
Triterpenoid
Spirostane skeleton
Delta-5-steroid
Glycosyl compound
O-glycosyl compound
Ketal
Monosaccharide
Oxane
Tetrahydrofuran
Secondary alcohol
Polyol
Oxacycle
Acetal
Organoheterocyclic compound
Primary alcohol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aliphatic heteropolycyclic compound
| Molecliar Framework |
Aliphatic heteropolycyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Food
Plant
| Biofunction |
Nutrient
| Application |
Nutrient
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point275 – 280 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.0059 mg/mLALOGPS
logP2.46ALOGPS
logP3.16ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area117.84 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity152.68 m3·mol-1ChemAxon
Polarizability66.59 Å3ChemAxon
Number of Rings7ChemAxon
Bioavailability1ChemAxon
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, Positivesplash10-014i-6005970000-07e678205e0b646963e4View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-0gi1-5297710000-50104a3baf8332527d38View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-014i-9114000000-90b14b6d18ae6bab6b96View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Positivesplash10-014i-6005970000-07e678205e0b646963e4View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-0gi1-5297710000-50104a3baf8332527d38View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-014i-9114000000-90b14b6d18ae6bab6b96View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-02di-6212690000-1533bc8f9477ebbfe22fView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-03di-3325930000-2764a8392c5a263f9e4fView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-02span-9118200000-ebc4522c7e66b5fd3f75View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-02di-6212690000-1533bc8f9477ebbfe22fView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-03di-3325930000-2764a8392c5a263f9e4fView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-02span-9118200000-ebc4522c7e66b5fd3f75View in MoNA
| 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 |
FDB020796
| KNApSAcK ID |
Not Available
| Chemspider ID |
14901051
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29310
| Metagene Link |
HMDB29310
| METLIN ID |
Not Available
| PubChem Compound |
12314556
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Procyclidine (hydrochloride)
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: 3147464
