Mascaroside V
precursor
Showing entry for Mascaroside V
Identification
- PhytoHub ID
- PHUB002056
- Name
- Mascaroside V
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 386.488
- Monoisotopic Mass
- 386.209324066
- Chemical Formula
- C23H30O5
- IUPAC Name
- (1'S,4'S,12'R,13'R,14'S,16'R)-14'-hydroxy-5,5,12'-trimethyl-8'-oxaspiro[1,4-dioxolane-2,17'-pentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadecane]-5'(9'),6'-dien-10'-one
- InChI Key
- PBWMBXWDLWAMRM-VVXAZOIHSA-N
- InChI Identifier
InChI=1S/C23H30O5/c1-20(2)27-12-23(28-20)11-22-6-4-15-14-5-7-26-18(14)17(25)10-21(15,3)19(22)16(24)8-13(23)9-22/h5,7,13,15-16,19,24H,4,6,8-12H2,1-3H3/t13-,15+,16-,19-,21+,22-,23?/m0/s1
- SMILES
[H][C@]12CC[C@@]34C[C@H](C[C@H](O)[C@@]3([H])[C@]1(C)CC(=O)C1=C2C=CO1)C1(COC(C)(C)O1)C4
- Structure
Structure for Mascaroside V
Calculated Properties
- Solubility (ALOGPS)
- 3.04e-02 g/l
- LogS (ALOGPS)
- -4.10
- LogP (ALOGPS)
- 2.36
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 0
- Polar Surface Area
- 68.9
- Refractivity
- 102.9821
- Polarizability
- 74.58808160428856
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.842410921240255
- pKa (strongest acidic)
- 14.85731131515934
- Number of Rings
- 6
- 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
- Naphthofurans
- Super-class
- Organoheterocyclic compounds
- Sub-class
- Not Available
- Direct Parent Name
- Naphthofurans
- Alternative Parent Names
- ["1,3-dioxolanes", "Aryl alkyl ketones", "Benzofurans", "Cyclic alcohols and derivatives", "Furans", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Ketals", "Organic oxides", "Oxacyclic compounds", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Aryl alkyl ketone", "Aryl ketone", "Benzofuran", "Cyclic alcohol", "Furan", "Heteroaromatic compound", "Hydrocarbon derivative", "Ketal", "Ketone", "Meta-dioxolane", "Naphthofuran", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Oxacycle", "Secondary 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