Dulcoside A
precursor
Showing entry for Dulcoside A
Identification
- PhytoHub ID
- PHUB002065
- Name
- Dulcoside A
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 788.881
- Monoisotopic Mass
- 788.383050472
- Chemical Formula
- C38H60O17
- IUPAC Name
- (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,5R,9S,13S)-13-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate
- InChI Key
- CANAPGLEBDTCAF-NDPBZPQMSA-N
- InChI Identifier
InChI=1S/C38H60O17/c1-16-12-37-10-6-20-35(3,8-5-9-36(20,4)34(49)54-32-29(48)26(45)23(42)18(13-39)51-32)21(37)7-11-38(16,15-37)55-33-30(27(46)24(43)19(14-40)52-33)53-31-28(47)25(44)22(41)17(2)50-31/h17-33,39-48H,1,5-15H2,2-4H3/t17-,18+,19+,20?,21?,22-,23+,24+,25+,26-,27-,28+,29+,30+,31-,32-,33-,35+,36+,37+,38-/m0/s1
- SMILES
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@@]23C[C@]4(CC2=C)CCC2[C@@](C)(CCC[C@@]2(C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C4CC3)[C@H](O)[C@H](O)[C@H]1O
- Structure
Structure for Dulcoside A
Calculated Properties
- Solubility (ALOGPS)
- 2.28e+00 g/l
- LogS (ALOGPS)
- -2.54
- LogP (ALOGPS)
- -1.20
- Hydrogen Acceptors
- 16
- Hydrogen Donors
- 10
- Rotatable Bond Count
- 9
- Polar Surface Area
- 274.74999999999994
- Refractivity
- 184.6057999999999
- Polarizability
- 82.27058373327733
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.6121826294395807
- pKa (strongest acidic)
- 11.846118362935682
- Number of Rings
- 7
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Diterpenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Terpene glycosides
- Direct Parent Name
- Steviol glycosides
- Alternative Parent Names
- ["Acetals", "Carbonyl compounds", "Carboxylic acid esters", "Disaccharides", "Fatty acyl glycosides of mono- and disaccharides", "Hydrocarbon derivatives", "Kaurane diterpenoids", "Monocarboxylic acids and derivatives", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Acetal", "Alcohol", "Aliphatic heteropolycyclic compound", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Disaccharide", "Diterpenoid", "Fatty acyl", "Fatty acyl glycoside", "Fatty acyl glycoside of mono- or disaccharide", "Glycosyl compound", "Hydrocarbon derivative", "Kaurane diterpenoid", "Monocarboxylic acid or derivatives", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Polyol", "Primary alcohol", "Secondary alcohol", "Steviol glycoside"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Stevia (Stevia rebaudiana) | Vegetables, Leaf 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