testt1
Showing entry for testt1
Identification
- PhytoHub ID
- PHUB002279
- Name
- testt1
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 44.097
- Monoisotopic Mass
- 44.062600258
- Chemical Formula
- C3H8
- IUPAC Name
- propane
- InChI Key
- ATUOYWHBWRKTHZ-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C3H8/c1-3-2/h3H2,1-2H3
- SMILES
CCC
- Structure
Structure for testt1
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 0
- Polar Surface Area
- 0.0
- Refractivity
- 15.605200000000002
- Polarizability
- 6.342146753974816
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
No external links
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Saturated hydrocarbons
- Super-class
- Hydrocarbons
- Sub-class
- Alkanes
- Direct Parent Name
- Alkanes
- Alternative Parent Names
- Not Available
- External Descriptor Annotations
- ["alkane"]
- Substituent Names
- ["Acyclic alkane", "Aliphatic acyclic compound", "Alkane"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (28.03074982,5.632946754);(29.03857442,16.49619643);(42.04639902,1.293358416);(43.05422362,8.017006104);(44.06204822,63.15677083);(45.06550445,2.196714382) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (15.02292522,0.9080108431);(28.03074982,5.694440219);(29.03857442,16.67505577);(42.04639902,64.12036833);(43.0498307,2.210991167);(43.05422362,8.104629886) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (17.03912516,0.1423717181);(29.03912516,0.1056359357);(45.07042529,99.75199235) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (17.03912516,0.0516821826);(29.03912516,0.868263198);(45.07042529,99.08005462) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (17.03912516,0.4585978155);(29.03912516,9.922639137);(45.07042529,89.61876305) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.1278256692);(27.0234751,0.1493774741);(43.05477522,99.72279686) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.2998096647);(27.0234751,0.5768657741);(43.05477522,99.12332456) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (15.0234751,0.2419445356);(27.0234751,4.2430368);(43.05477522,95.51501866) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (43.05532,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (43.05532,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (43.05532,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (45.06988,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (43.05423,53.93);(45.06988,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03858,49.82);(43.05423,100.0) |
Food Sources
No food source information available
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