Monotropein
precursor
Showing entry for Monotropein
Identification
- PhytoHub ID
- PHUB000065
- Name
- Monotropein
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 390.341
- Monoisotopic Mass
- 390.116211528
- Chemical Formula
- C16H22O11
- IUPAC Name
- (1S,4aS,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid
- InChI Key
- HPWWQPXTUDMRBI-NJPMDSMTSA-N
- InChI Identifier
InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23)/t6-,8-,9-,10-,11+,12-,14+,15+,16+/m1/s1
- SMILES
[H][C@]12C=C[C@](O)(CO)[C@@]1([H])[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C(O)=O
- Structure
Structure for Monotropein
Calculated Properties
- Solubility (ALOGPS)
- 5.02e+01 g/l
- LogS (ALOGPS)
- -0.89
- LogP (ALOGPS)
- -1.91
- Hydrogen Acceptors
- 11
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 5
- Polar Surface Area
- 186.36999999999998
- Refractivity
- 85.01739999999998
- Polarizability
- 36.6225388734109
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -2.9810847602026636
- pKa (strongest acidic)
- 3.9137748463385265
- Number of Rings
- 3
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Miscellaneous terpenoids
- 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
- Iridoid O-glycosides
- Alternative Parent Names
- ["Acetals", "Bicyclic monoterpenoids", "Carbonyl compounds", "Carboxylic acids", "Hexoses", "Hydrocarbon derivatives", "Iridoids and derivatives", "Monocarboxylic acids and derivatives", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Secondary alcohols", "Tertiary alcohols", "Vinylogous esters"]
- External Descriptor Annotations
- ["Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids", "Iridoids", "beta-D-glucoside", "cyclopentapyran", "iridoid monoterpenoid", "monocarboxylic acid", "monosaccharide derivative"]
- Substituent Names
- ["Acetal", "Alcohol", "Aliphatic heteropolycyclic compound", "Bicyclic monoterpenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Glycosyl compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Iridoid o-glycoside", "Iridoid-skeleton", "Monocarboxylic acid or derivatives", "Monosaccharide", "Monoterpenoid", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Polyol", "Primary alcohol", "Secondary alcohol", "Tertiary alcohol", "Vinylogous ester"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Technology | Ion Mode | Collision Energy | View | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 40V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 40V | View Spectrum |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| American cranberry | Fruit, Berries | Publications | Show | |
| Bilberry | Fruit, Berries | 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