Cofaryloside I
precursor
Showing entry for Cofaryloside I
Identification
- PhytoHub ID
- PHUB002060
- Name
- Cofaryloside I
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 632.703
- Monoisotopic Mass
- 632.283276857
- Chemical Formula
- C33H44O12
- IUPAC Name
- (2S,3R,4S,5S,6R)-4,5-dihydroxy-3-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl (1S,5R,9R,10S,14R)-10,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadec-3-ene-5-carboxylate
- InChI Key
- PHXOQJTVMPSDAD-RWXRVYDKSA-N
- InChI Identifier
InChI=1S/C33H44O12/c1-29(10-3-11-30(2)22(29)9-12-31-14-19(8-13-33(30,31)42)32(41,16-31)17-35)28(40)45-27-25(24(38)23(37)21(15-34)43-27)44-26(39)18-4-6-20(36)7-5-18/h4-7,9,19,21,23-25,27,34-38,41-42H,3,8,10-17H2,1-2H3/t19?,21-,23-,24+,25-,27+,29-,30-,31+,32+,33-/m1/s1
- SMILES
C[C@]1(CCC[C@]2(C)C1=CC[C@@]13CC(CC[C@@]21O)[C@@](O)(CO)C3)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)C1=CC=C(O)C=C1
- Structure
Structure for Cofaryloside I
Calculated Properties
- Solubility (ALOGPS)
- 3.04e-01 g/l
- LogS (ALOGPS)
- -3.32
- LogP (ALOGPS)
- 1.21
- Hydrogen Acceptors
- 10
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 8
- Polar Surface Area
- 203.44
- Refractivity
- 157.2700999999999
- Polarizability
- 64.4223780251627
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.9810943291502934
- pKa (strongest acidic)
- 8.490313918655062
- Number of Rings
- 6
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
- PubChem
- 102129364
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
- ["1-hydroxy-2-unsubstituted benzenoids", "Acetals", "Benzoyl derivatives", "Carbonyl compounds", "Carboxylic acid esters", "Cyclic alcohols and derivatives", "Dicarboxylic acids and derivatives", "Hexoses", "Hydrocarbon derivatives", "Kaurane diterpenoids", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Primary alcohols", "Secondary alcohols", "Tertiary alcohols", "p-Hydroxybenzoic acid alkyl esters"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzoate ester", "Benzoic acid or derivatives", "Benzoyl", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Cyclic alcohol", "Dicarboxylic acid or derivatives", "Diterpene glycoside", "Diterpenoid", "Hexose monosaccharide", "Hydrocarbon derivative", "Kaurane diterpenoid", "Monocyclic benzene moiety", "Monosaccharide", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "P-hydroxybenzoic acid alkyl ester", "P-hydroxybenzoic acid ester", "Phenol", "Primary alcohol", "Secondary alcohol", "Tertiary alcohol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Roasted 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