Sinalbin
precursor
Showing entry for Sinalbin
Identification
- PhytoHub ID
- PHUB000819
- Name
- Sinalbin
- Systematic Name
- 4-Hydroxybenzyl-glucosinolate
- Synonyms
- 4-Hydroxybenzyl glucosinolate
- Glucosinalbin
- p-Hydroxybenzylglucosinolate
- CAS Number
- Not Available
- Average Mass
- 425.42
- Monoisotopic Mass
- 425.045038164
- Chemical Formula
- C14H19NO10S2
- IUPAC Name
- Not Available
- InChI Key
- WWBNBPSEKLOHJU-PUZZJGJESA-M
- InChI Identifier
InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/p-1/b15-10+/t9?,11-,12+,13?,14+/m1/s1
- SMILES
OCC1O[C@@H](S\C(CC2=CC=C(O)C=C2)=N\OS(O)(=O)=O)C(O)[C@@H](O)[C@@H]1O
- Structure
Structure for Sinalbin
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- Not Available
- Hydrogen Donors
- Not Available
- Rotatable Bond Count
- Not Available
- Polar Surface Area
- Not Available
- Refractivity
- Not Available
- Polarizability
- Not Available
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- Not Available
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Glucosinolates
- Sub-class
- Not Available
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| LC-MS/MS | ESI- LC-Q-TOF/MS | Positive | low | View Spectrum | (73.0491,0.191);(79.018,0.1);(90.5217,0.108);(98.9775,0.933);(99.5125,0.162);(107.051,0.296);(159.0007,0.339);(201.0225,0.176);(207.0336,0.193);(223.072,0.159);(266.9991,0.107);(281.054,0.144);(301.9485,0.142);(314.9557,0.444);(384.0537,0.999);(464.0087,0.528) | |
| LC-MS/MS | ESI- LC-Q-TOF/MS | Negative | low | View Spectrum | (57.9778,0.071);(63.9642,0.062);(95.9529,0.335);(96.9609,0.333);(131.038,0.196);(134.9173,0.227);(192.8921,0.155);(210.9162,0.108);(299.9421,0.999);(461.9931,0.23) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Mustard | Condiments and seasonings | Publications | Show | |
| Radish | Vegetables, Root vegetables | Publications | Show | |
| Watercress | Vegetables, Leaf vegetables | 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