Lactuside A
precursor
Showing entry for Lactuside A
Identification
- PhytoHub ID
- PHUB002321
- Name
- Lactuside A
- Systematic Name
- (3S,3aS,6E,9S,10E,11aS)-3,10-dimethyl-2-oxo-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carbaldehyde
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 426.462
- Monoisotopic Mass
- 426.188982546
- Chemical Formula
- C21H30O9
- IUPAC Name
- (3S,3aS,9S,11aS)-3,10-dimethyl-2-oxo-9-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-6-carbaldehyde
- InChI Key
- TZXUUTQEICXCOH-RYGBUWAXSA-N
- InChI Identifier
InChI=1S/C21H30O9/c1-10-7-15-13(11(2)20(27)28-15)5-3-12(8-22)4-6-14(10)29-21-19(26)18(25)17(24)16(9-23)30-21/h4,7-8,11,13-19,21,23-26H,3,5-6,9H2,1-2H3/b10-7+,12-4+/t11-,13-,14-,15+,16+,17+,18-,19+,21+/m0/s1
- SMILES
[H]\C1=C(\CC[C@@]2([H])[C@]([H])(C)C(=O)O[C@]2([H])\C([H])=C(C)\[C@]([H])(C1)O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C=O
- Structure
Structure for Lactuside A
Calculated Properties
- Solubility (ALOGPS)
- 2.72e+00 g/l
- LogS (ALOGPS)
- -2.20
- LogP (ALOGPS)
- -0.17
- Hydrogen Acceptors
- 8
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 4
- Polar Surface Area
- 142.75
- Refractivity
- 104.86359999999996
- Polarizability
- 43.431084821463884
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.9810836857239975
- pKa (strongest acidic)
- 12.210081691261337
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 13893665
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Sesquiterpenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Terpene lactones
- Direct Parent Name
- Germacranolides and derivatives
- Alternative Parent Names
- ["Acetals", "Aldehydes", "Carboxylic acid esters", "Gamma butyrolactones", "Germacrane sesquiterpenoids", "Hexoses", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Oxolanes", "Polyols", "Primary alcohols", "Secondary alcohols", "Terpene glycosides"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Acetal", "Alcohol", "Aldehyde", "Aliphatic heteropolycyclic compound", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Gamma butyrolactone", "Germacrane sesquiterpenoid", "Germacranolide", "Glycosyl compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Lactone", "Monocarboxylic acid or derivatives", "Monosaccharide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Oxolane", "Polyol", "Primary alcohol", "Secondary alcohol", "Sesquiterpenoid", "Terpene glycoside"]
Spectra from Phytohub
Food Sources
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