Mascaroside III
precursor
Showing entry for Mascaroside III
Identification
- PhytoHub ID
- PHUB002054
- Name
- Mascaroside III
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 684.735
- Monoisotopic Mass
- 684.278191477
- Chemical Formula
- C36H44O13
- IUPAC Name
- methyl (2E)-3-{3-[(6-{[(1S,4S,12R,13R,14S,16S,17R)-14,17-dihydroxy-12-methyl-10-oxo-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6-dien-17-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-4-hydroxyphenyl}prop-2-enoate
- InChI Key
- ZLDOZMNYMGWHLY-AFIFYKMBSA-N
- InChI Identifier
InChI=1S/C36H44O13/c1-34-14-24(39)31-20(8-10-46-31)21(34)7-9-35-13-19(12-23(38)32(34)35)36(44,16-35)17-48-33-30(43)29(42)28(41)26(49-33)15-47-25-11-18(3-5-22(25)37)4-6-27(40)45-2/h3-6,8,10-11,19,21,23,26,28-30,32-33,37-38,41-44H,7,9,12-17H2,1-2H3/b6-4+/t19-,21-,23+,26?,28?,29?,30?,32+,33?,34-,35+,36+/m1/s1
- SMILES
[H]OC1=C(OCC2OC(OC[C@@]3(O)C[C@]45C[C@H]3C[C@H](O)[C@@]4([H])[C@]3(C)CC(=O)C4=C(C=CO4)[C@@]3([H])CC5)C(O)C(O)C2O)C=C(\C=C\C(=O)OC([H])([H])[H])C=C1
- Structure
Structure for Mascaroside III
Calculated Properties
- Solubility (ALOGPS)
- 1.93e-01 g/l
- LogS (ALOGPS)
- -3.55
- LogP (ALOGPS)
- 1.83
- Hydrogen Acceptors
- 11
- Hydrogen Donors
- 6
- Rotatable Bond Count
- 9
- Polar Surface Area
- 205.57999999999996
- Refractivity
- 171.20019999999997
- Polarizability
- 71.57264733142098
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.842403878944671
- pKa (strongest acidic)
- 9.84135667145664
- Number of Rings
- 7
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
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-hydroxy-2-unsubstituted benzenoids", "Acetals", "Alkyl aryl ethers", "Aryl alkyl ketones", "Benzofurans", "Cinnamic acid esters", "Coumaric acids and derivatives", "Cyclic alcohols and derivatives", "Enoate esters", "Fatty acid esters", "Furans", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Methyl esters", "Monocarboxylic acids and derivatives", "Monosaccharides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenol ethers", "Phenoxy compounds", "Polyols", "Secondary alcohols", "Styrenes", "Tertiary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Acetal", "Alcohol", "Alkyl aryl ether", "Alpha,beta-unsaturated carboxylic ester", "Aromatic heteropolycyclic compound", "Aryl alkyl ketone", "Aryl ketone", "Benzenoid", "Benzofuran", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Cinnamic acid ester", "Cinnamic acid or derivatives", "Coumaric acid or derivatives", "Cyclic alcohol", "Enoate ester", "Ether", "Fatty acid ester", "Fatty acyl", "Furan", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxycinnamic acid or derivatives", "Ketone", "Methyl ester", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Monosaccharide", "Naphthofuran", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenol ether", "Phenoxy compound", "Polyol", "Secondary alcohol", "Styrene", "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