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
Similar Structures

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

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 Online Resources

No spectra information available

Food Sources

NameGroup
Green arabica coffeeCoffee and coffee products PublicationsShow

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

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