Rishitin
precursor
Showing entry for Rishitin
Identification
- PhytoHub ID
- PHUB000144
- Name
- Rishitin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 222.328
- Monoisotopic Mass
- 222.161979948
- Chemical Formula
- C14H22O2
- IUPAC Name
- (1S,2R,3R,7R)-1-methyl-7-(prop-1-en-2-yl)-1,2,3,4,5,6,7,8-octahydronaphthalene-2,3-diol
- InChI Key
- XSCYYIVXGBKTOC-GZZJDILISA-N
- InChI Identifier
InChI=1S/C14H22O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h9-10,13-16H,1,4-7H2,2-3H3/t9-,10+,13+,14+/m0/s1
- SMILES
[H]O[C@@H]1CC2=C(C([H])([H])[C@@H](CC2)C(=C([H])[H])C([H])([H])[H])[C@@]([H])([C@H]1O[H])C([H])([H])[H]
- Structure
Structure for Rishitin
Calculated Properties
- Solubility (ALOGPS)
- 1.51e+00 g/l
- LogS (ALOGPS)
- -2.17
- LogP (ALOGPS)
- 1.91
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 1
- Polar Surface Area
- 40.46
- Refractivity
- 65.6647
- Polarizability
- 25.801242608366596
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.1825271361161964
- pKa (strongest acidic)
- 13.693797446447238
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 8870
- PubChem
- 108064
- Chemistry Dashboard
- DTXSID60171184
- FooDB (Compounds)
- FDB007140
- PeakForestCompound
- 000134
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Sesquiterpenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organooxygen compounds
- Super-class
- Organic oxygen compounds
- Sub-class
- Alcohols and polyols
- Direct Parent Name
- 1,2-diols
- Alternative Parent Names
- ["Hydrocarbon derivatives", "Secondary alcohols"]
- External Descriptor Annotations
- ["Sesquiterpenoids (C15)", "polyol"]
- Substituent Names
- ["1,2-diol", "Aliphatic homopolycyclic compound", "Hydrocarbon derivative", "Secondary alcohol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Technology | Ion Mode | Collision Energy | View | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Positive | Not Available | View Spectrum | |
| 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 | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Positive | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Positive | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Positive | 40V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Negative | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Negative | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Negative | 40V | View Spectrum |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Damaged potato | Vegetables, Tubers | Publications | Show | |
| Tomato | Vegetables, Fruit vegetables | 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