Carboxyatractyloside
precursor
Showing entry for Carboxyatractyloside
Identification
- PhytoHub ID
- PHUB000007
- Name
- Carboxyatractyloside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 770.81
- Monoisotopic Mass
- 770.212556989
- Chemical Formula
- C31H46O18S2
- IUPAC Name
- (1R,4S,7S,9S,10S,13R,15S)-15-hydroxy-7-{[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5,5-dicarboxylic acid
- InChI Key
- AQFATIOBERWBDY-LNQSNDDKSA-N
- InChI Identifier
InChI=1S/C31H46O18S2/c1-14(2)9-21(33)47-24-23(49-51(42,43)44)22(48-50(39,40)41)18(13-32)46-26(24)45-17-11-29(4)19-6-5-16-10-30(19,25(34)15(16)3)8-7-20(29)31(12-17,27(35)36)28(37)38/h14,16-20,22-26,32,34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)/t16-,17+,18-,19+,20+,22-,23+,24-,25+,26-,29+,30-/m1/s1
- SMILES
CC(C)CC(=O)O[C@H]1[C@H](O[C@H]2C[C@@]3(C)[C@@H]4CC[C@@H]5C[C@@]4(CC[C@@H]3C(C2)(C(O)=O)C(O)=O)[C@@H](O)C5=C)O[C@H](CO)[C@@H](OS(O)(=O)=O)[C@@H]1OS(O)(=O)=O
- Structure
Structure for Carboxyatractyloside
Calculated Properties
- Solubility (ALOGPS)
- 2.39e+00 g/l
- LogS (ALOGPS)
- -2.51
- LogP (ALOGPS)
- -0.44
- Hydrogen Acceptors
- 15
- Hydrogen Donors
- 6
- Rotatable Bond Count
- 13
- Polar Surface Area
- 287.02
- Refractivity
- 167.43670000000006
- Polarizability
- 75.05199218491356
- Formal Charge
- 0
- Physiological Charge
- -4
- pKa (strongest basic)
- -0.6863997970983317
- pKa (strongest acidic)
- -2.2947555587453943
- Number of Rings
- 5
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
No external links
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
- Diterpene glycosides
- Alternative Parent Names
- ["Acetals", "Alkyl sulfates", "Carbonyl compounds", "Carboxylic acid esters", "Carboxylic acids", "Cyclic alcohols and derivatives", "Fatty acid esters", "Fatty acyl glycosides of mono- and disaccharides", "Hydrocarbon derivatives", "Kaurane diterpenoids", "Monosaccharide sulfates", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Primary alcohols", "Saccharolipids", "Secondary alcohols", "Sulfuric acid monoesters", "Tricarboxylic acids and derivatives"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Acetal", "Alcohol", "Aliphatic heteropolycyclic compound", "Alkyl sulfate", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Carboxylic acid ester", "Cyclic alcohol", "Diterpene glycoside", "Diterpenoid", "Fatty acid ester", "Fatty acyl", "Fatty acyl glycoside", "Fatty acyl glycoside of mono- or disaccharide", "Glycosyl compound", "Hydrocarbon derivative", "Kaurane diterpenoid", "Monosaccharide", "Monosaccharide sulfate", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organic sulfuric acid or derivatives", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Primary alcohol", "Saccharolipid", "Secondary alcohol", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester", "Tricarboxylic acid or derivatives"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Coffee | Coffee and coffee products | 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