| Common Name |
Ophiopogonin C
| Description |
Ophiopogonin C is found in onion-family vegetables. Ophiopogonin C is a constituent of Allium vineale (wild garlic).Ophiopogonin C belongs to the family of Triterpene Glycosides. These are triterpenes in which an isoprene unit is glycosylated.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29312 (Ophiopogonin C')
| Synonyms |
| Value |
Source |
(-)-Progenin IIIHMDB
Progenin IIIHMDB
Prosapogenin a?HMDB
Prosapogenin d'1HMDB
Prosapogeninanlg OF diocinHMDB
| Chemical Formlia |
C39H62O12
| Average Molecliar Weight |
722.9024
| Monoisotopic Molecliar Weight |
722.424127448
| IUPAC Name |
2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{5,7,9,13-tetramethyl-5-oxaspiro[oxane-2,6-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18-eneoxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
| Traditional Name |
2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{5,7,9,13-tetramethyl-5-oxaspiro[oxane-2,6-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18-eneoxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
| CAS Registry Number |
19057-67-1
| SMILES |
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CO1
| InChI Identifier |
InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-34(32(44)30(42)27(16-40)49-36)50-35-33(45)31(43)29(41)20(3)47-35/h6,18-20,22-36,40-45H,7-17H2,1-5H3
| InChI Key |
HDXIQHTUNGFJIC-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
Disaccharides
Ketals
Oxanes
Tetrahydrofurans
Secondary alcohols
Polyols
Oxacyclic compounds
Primary alcohols
Hydrocarbon derivatives
| Substituents |
Steroidal saponin
Triterpenoid
Spirostane skeleton
Delta-5-steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Secondary alcohol
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Organic oxygen compound
Aliphatic heteropolycyclic compound
| Molecliar Framework |
Aliphatic heteropolycyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Cell signaling
Fuel and energy storage
Fuel or energy source
Membrane integrity/stability
| Application |
Nutrient
Stabilizers
Surfactants and Emlisifiers
| Cellliar locations |
Cytoplasm
Extracellliar
Membrane
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point238 – 240 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.059 mg/mLALOGPS
logP2.41ALOGPS
logP2.43ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)12.1ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area176.76 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity183.55 m3·mol-1ChemAxon
Polarizability80.57 Å3ChemAxon
Number of Rings8ChemAxon
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, Positivesplash10-066s-6206791600-0a3f6d7a2f4a421dd5a6View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-014i-3244940000-67995ba4397d926e242bView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-014i-9204400000-2ba97a90f953d5017b52View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Positivesplash10-066s-6206791600-0a3f6d7a2f4a421dd5a6View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-014i-3244940000-67995ba4397d926e242bView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-014i-9204400000-2ba97a90f953d5017b52View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Positivesplash10-066s-6206791600-0a3f6d7a2f4a421dd5a6View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-014i-3244940000-67995ba4397d926e242bView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-014i-9204400000-2ba97a90f953d5017b52View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-096r-9412652700-75d69ad093265aa84232View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-03dj-3913740100-1b1df2a5be178ac9f613View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-03di-9501500000-7287267f9796a0dfa39cView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-096r-9412652700-75d69ad093265aa84232View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-03dj-3913740100-1b1df2a5be178ac9f613View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-03di-9501500000-7287267f9796a0dfa39cView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-096r-9412652700-75d69ad093265aa84232View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-03dj-3913740100-1b1df2a5be178ac9f613View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-03di-9501500000-7287267f9796a0dfa39cView in MoNA
| Biological Properties |
| Cellliar Locations |
Cytoplasm
Extracellliar
Membrane
| 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 |
FDB000370
| KNApSAcK ID |
C00030140
| Chemspider ID |
3681109
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29312
| Metagene Link |
HMDB29312
| METLIN ID |
Not Available
| PubChem Compound |
4483248
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Ceruletide
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: 1512277
