Asparagoside A
precursor
Showing entry for Asparagoside A
Identification
- PhytoHub ID
- PHUB000011
- Name
- Asparagoside A
- Systematic Name
- Not Available
- Synonyms
- (3beta,5beta,25S)-Spirostan-3-yl beta-D-glucopyranoside
- Sarsasaponin monoglucoside
- CAS Number
- Not Available
- Average Mass
- 578.787
- Monoisotopic Mass
- 578.381868699
- Chemical Formula
- C33H54O8
- IUPAC Name
- (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'S,16'S,18'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]oxy]oxane-3,4,5-triol
- InChI Key
- ZNEIIZNXGCIAAL-TXUJEBAWSA-N
- InChI Identifier
InChI=1S/C33H54O8/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/h17-30,34-37H,5-16H2,1-4H3/t17-,18-,19+,20-,21+,22-,23-,24-,25+,26-,27+,28-,29+,30+,31-,32-,33+/m0/s1
- SMILES
[H]OC[C@@]1([H])O[C@@]([H])(O[C@@]2([H])CC[C@@]3(C)[C@]([H])(CC[C@@]4([H])[C@]5([H])C[C@]6([H])O[C@]7(CC[C@]([H])(C)CO7)[C@@]([H])(C)[C@]6([H])[C@@]5(C)CC[C@]34[H])C2)[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
- Structure
Structure for Asparagoside A
Calculated Properties
- Solubility (ALOGPS)
- 5.50e-03 g/l
- LogS (ALOGPS)
- -5.02
- LogP (ALOGPS)
- 2.79
- Hydrogen Acceptors
- 8
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 3
- Polar Surface Area
- 117.84000000000002
- Refractivity
- 151.8292
- Polarizability
- 66.4168728133998
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.981083541525649
- pKa (strongest acidic)
- 12.210576079649135
- Number of Rings
- 7
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 15579
- ChEBI
- 80909
- PubChem
- 440454
- Chemistry Dashboard
- DTXSID70331494
- MetaboLights
- MTBLC15579
- PeakForestCompound
- 000006
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Triterpenoids
- Sub-class
- Saponins
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Steroids and steroid derivatives
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Steroidal glycosides
- Direct Parent Name
- Steroidal saponins
- Alternative Parent Names
- ["Hydrocarbon derivatives", "Ketals", "Monosaccharides", "O-glycosyl compounds", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Secondary alcohols", "Spirostanes and derivatives", "Tetrahydrofurans", "Triterpenoids"]
- External Descriptor Annotations
- ["Spirostanols and derivatives", "monosaccharide derivative", "spirostan", "sterol 3-beta-D-glucoside"]
- Substituent Names
- ["Acetal", "Alcohol", "Aliphatic heteropolycyclic compound", "Glycosyl compound", "Hydrocarbon derivative", "Ketal", "Monosaccharide", "O-glycosyl compound", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Polyol", "Primary alcohol", "Secondary alcohol", "Spirostane skeleton", "Steroidal saponin", "Tetrahydrofuran", "Triterpenoid"]
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Asparagus | Vegetables, Other vegetables | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available