20-nor-cofaryloside I
precursor
Showing entry for 20-nor-cofaryloside I
Identification
- PhytoHub ID
- PHUB002057
- Name
- 20-nor-cofaryloside I
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 334.456
- Monoisotopic Mass
- 334.214409446
- Chemical Formula
- C20H30O4
- IUPAC Name
- (1S,2R,6R,8S,11R,12R)-6-hydroxy-6-(hydroxymethyl)-2,12-dimethyl-15-oxapentacyclo[11.2.2.1^{5,8}.0^{1,11}.0^{2,8}]octadecan-14-one
- InChI Key
- XCVYSZKHDFAIHD-NGTVOIFHSA-N
- InChI Identifier
InChI=1S/C20H30O4/c1-12-14-4-8-20(24-16(14)22)15(12)5-7-18-9-13(3-6-17(18,20)2)19(23,10-18)11-21/h12-15,21,23H,3-11H2,1-2H3/t12-,13?,14?,15+,17+,18-,19-,20-/m0/s1
- SMILES
[H][C@]12CC[C@@]34CC(CC[C@@]3(C)[C@]11CCC([C@@H]2C)C(=O)O1)[C@@](O)(CO)C4
- Structure
Structure for 20-nor-cofaryloside I
Calculated Properties
- Solubility (ALOGPS)
- 5.89e-02 g/l
- LogS (ALOGPS)
- -3.75
- LogP (ALOGPS)
- 1.78
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 1
- Polar Surface Area
- 66.76
- Refractivity
- 88.81839999999997
- Polarizability
- 36.78385650362578
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.075757797732578
- pKa (strongest acidic)
- 13.684916191881502
- 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
- Naphthopyrans
- Super-class
- Organoheterocyclic compounds
- Sub-class
- Not Available
- Direct Parent Name
- Naphthopyrans
- Alternative Parent Names
- ["1,2-diols", "Carbonyl compounds", "Carboxylic acid esters", "Cyclic alcohols and derivatives", "Delta valerolactones", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Naphthalenes", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Primary alcohols", "Pyrans", "Tertiary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1,2-diol", "Alcohol", "Aliphatic heteropolycyclic compound", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Cyclic alcohol", "Delta valerolactone", "Delta_valerolactone", "Hydrocarbon derivative", "Lactone", "Monocarboxylic acid or derivatives", "Naphthalene", "Naphthopyran", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Oxacycle", "Oxane", "Primary alcohol", "Pyran", "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