20-nor-cofaryloside II
precursor
Showing entry for 20-nor-cofaryloside II
Identification
- PhytoHub ID
- PHUB002058
- Name
- 20-nor-cofaryloside II
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 392.536
- Monoisotopic Mass
- 392.256274259
- Chemical Formula
- C23H36O5
- IUPAC Name
- (1'S,2R,4'S,5'S,9'R,10'S,13'R)-9'-hydroxy-5,5,5',10'-tetramethylspiro[1,4-dioxolane-2,14'-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane]-5'-carboxylic acid
- InChI Key
- XAZNQMJCWUFFAV-HHWNAZJKSA-N
- InChI Identifier
InChI=1S/C23H36O5/c1-18(2)27-14-22(28-18)13-21-11-7-16-19(3,17(24)25)8-5-9-23(16,26)20(21,4)10-6-15(22)12-21/h15-16,26H,5-14H2,1-4H3,(H,24,25)/t15-,16+,19+,20+,21+,22+,23-/m1/s1
- SMILES
[H][C@@]12CC[C@@]34C[C@@H](CC[C@]3(C)[C@@]1(O)CCC[C@]2(C)C(O)=O)[C@@]1(COC(C)(C)O1)C4
- Structure
Structure for 20-nor-cofaryloside II
Calculated Properties
- Solubility (ALOGPS)
- 5.23e-03 g/l
- LogS (ALOGPS)
- -4.88
- LogP (ALOGPS)
- 3.42
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 1
- Polar Surface Area
- 75.99000000000001
- Refractivity
- 104.47
- Polarizability
- 43.60255358086028
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.1756061238522766
- pKa (strongest acidic)
- 4.363315655025397
- Number of Rings
- 5
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Diterpenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organooxygen compounds
- Super-class
- Organic oxygen compounds
- Sub-class
- Ethers
- Direct Parent Name
- Ketals
- Alternative Parent Names
- ["1,3-dioxolanes", "Carbonyl compounds", "Carboxylic acids", "Cyclic alcohols and derivatives", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxacyclic compounds", "Tertiary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Alcohol", "Aliphatic heteropolycyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Cyclic alcohol", "Hydrocarbon derivative", "Ketal", "Meta-dioxolane", "Monocarboxylic acid or derivatives", "Organic oxide", "Organoheterocyclic compound", "Oxacycle", "Tertiary alcohol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Green arabica 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