Zeatin (trans-)
precursor
Showing entry for Zeatin (trans-)
Identification
- PhytoHub ID
- PHUB000794
- Name
- Zeatin (trans-)
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 219.248
- Monoisotopic Mass
- 219.112010059
- Chemical Formula
- C10H13N5O
- IUPAC Name
- (2E)-2-methyl-4-[(1H-purin-6-yl)amino]but-2-en-1-ol
- InChI Key
- UZKQTCBAMSWPJD-FARCUNLSSA-N
- InChI Identifier
InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+
- SMILES
C\C(CO)=C/CNC1=C2N=CN=C2N=CN1
- Structure
Structure for Zeatin (trans-)
Calculated Properties
- Solubility (ALOGPS)
- 4.08e-01 g/l
- LogS (ALOGPS)
- -2.73
- LogP (ALOGPS)
- -0.32
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 4
- Polar Surface Area
- 86.72
- Refractivity
- 63.29609999999999
- Polarizability
- 22.998642343961325
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- 0.8690089813283778
- pKa (strongest acidic)
- 6.12134737049442
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 16522
- ChEBI
- 46570
- PubChem
- 449093
- Chemistry Dashboard
- DTXSID9040631
- KNApSAcK
- C00000091
- MetaboLights
- MTBLC16522
- PeakForestCompound
- 000619
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Alkaloids
- Sub-class
- Purine and pyrimidine alkaloids
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Imidazopyrimidines
- Super-class
- Organoheterocyclic compounds
- Sub-class
- Purines and purine derivatives
- Direct Parent Name
- 6-alkylaminopurines
- Alternative Parent Names
- ["Aminopyrimidines and derivatives", "Azacyclic compounds", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Imidazoles", "Imidolactams", "Organopnictogen compounds", "Primary alcohols", "Secondary alkylarylamines"]
- External Descriptor Annotations
- ["zeatin"]
- Substituent Names
- ["6-alkylaminopurine", "Alcohol", "Amine", "Aminopyrimidine", "Aromatic heteropolycyclic compound", "Azacycle", "Azole", "Heteroaromatic compound", "Hydrocarbon derivative", "Imidazole", "Imidolactam", "Organic nitrogen compound", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Primary alcohol", "Pyrimidine", "Secondary aliphatic/aromatic amine", "Secondary amine"]
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| BML00864 | MassBank | LC-ESI-QTOF Spectrum - 10 ev, unspecified | View Spectra |
| BML00873 | MassBank | LC-ESI-QTOF Spectrum - 20 ev, unspecified | View Spectra |
| BML00882 | MassBank | LC-ESI-QTOF Spectrum - 40 ev, unspecified | View Spectra |
| BML00890 | MassBank | LC-ESI-QTOF Spectrum - 10 ev, unspecified | View Spectra |
| BML00895 | MassBank | LC-ESI-QTOF Spectrum - 20 ev, unspecified | View Spectra |
| BML00900 | MassBank | LC-ESI-QTOF Spectrum - 40 ev, unspecified | View Spectra |
| BML82270 | MassBank | LC-ESI-QTOF Spectrum - -, unspecified | View Spectra |
| BML82271 | MassBank | LC-ESI-QTOF Spectrum - -, unspecified | View Spectra |
| CE000235 | MassBank | LC-ESI-ITFT Spectrum - 44.0eV, unspecified | View Spectra |
| CE000307 | MassBank | LC-ESI-ITFT Spectrum - 15.0eV, unspecified | View Spectra |
| CE000580 | MassBank | LC-ESI-ITFT Spectrum - 47.0eV, unspecified | View Spectra |
| KO002018 | MassBank | LC-ESI-QQ Spectrum - 10 V, unspecified | View Spectra |
| KO002019 | MassBank | LC-ESI-QQ Spectrum - 20 V, unspecified | View Spectra |
| KO002020 | MassBank | LC-ESI-QQ Spectrum - 30 V, unspecified | View Spectra |
| KO002021 | MassBank | LC-ESI-QQ Spectrum - 40 V, unspecified | View Spectra |
| KO002022 | MassBank | LC-ESI-QQ Spectrum - 50 V, unspecified | View Spectra |
| KO004276 | MassBank | LC-ESI-QQ Spectrum - 10 V, unspecified | View Spectra |
| KO004277 | MassBank | LC-ESI-QQ Spectrum - 20 V, unspecified | View Spectra |
| KO004278 | MassBank | LC-ESI-QQ Spectrum - 30 V, unspecified | View Spectra |
| KO004279 | MassBank | LC-ESI-QQ Spectrum - 40 V, unspecified | View Spectra |
| KO004280 | MassBank | LC-ESI-QQ Spectrum - 50 V, unspecified | View Spectra |
| KO009317 | MassBank | LC-ESI-IT Spectrum - 0.70, unspecified | View Spectra |
| KO009318 | MassBank | LC-ESI-IT Spectrum - 0.70/0.70, unspecified | View Spectra |
| KO009319 | MassBank | LC-ESI-IT Spectrum - 0.70/0.70, unspecified | View Spectra |
| KO009320 | MassBank | LC-ESI-IT Spectrum - 0.70/0.60, unspecified | View Spectra |
| ML005601 | MassBank | LC-ESI-ITFT Spectrum - 50 % (nominal), unspecified | View Spectra |
| PR100323 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
| PR100759 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
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