Allicin
precursor
Showing entry for Allicin
Identification
- PhytoHub ID
- PHUB000753
- Name
- Allicin
- Systematic Name
- Not Available
- Synonyms
- 2-Propene-1-sulfinothioic acid S-2-propenyl ester
- Diallyl thiosulfinate
- S-Oxodiallyl disulfide
- thio-2-propene-1-sulfinic acid S-allyl ester
- CAS Number
- 539-86-6
- Average Mass
- 162.27
- Monoisotopic Mass
- 162.01730729
- Chemical Formula
- C6H10OS2
- IUPAC Name
- 3-[(prop-2-ene-1-sulfinyl)sulfanyl]prop-1-ene
- InChI Key
- JDLKFOPOAOFWQN-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2
- SMILES
C=CCSS(=O)CC=C
- Structure
Structure for Allicin
Calculated Properties
- Solubility (ALOGPS)
- 6.13e+00 g/l
- LogS (ALOGPS)
- -1.42
- LogP (ALOGPS)
- 1.16
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 5
- Polar Surface Area
- 17.07
- Refractivity
- 44.932599999999994
- Polarizability
- 17.00941417288127
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -5.684360672307593
- 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
- PubChem
- 65036
- ChEBI
- 28411
- Chemistry Dashboard
- DTXSID6043707
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Thiosulfinates
- Sub-class
- Not Available
Taxonomy as Metabolite
- Metabolite Family
- Miscellaneous phytochemical metabolites
- Metabolite Class
- Thiosulfinate metabolites
- Metabolite Sub-class
- Not Available
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (57.03457,0.04204204);(73.01318,0.13913914);(91.02132,0.42642643);(91.02735,0.14514515);(92.02838,0.04204204);(93.0144,0.04504505);(131.05023,0.22622623);(162.9865,0.10810811);(163.02536,1.0);(163.06273,0.12412412);(163.12808,0.04204204) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (57.03457,0.04210526);(73.01318,0.13947368);(91.02132,0.42631579);(91.02735,0.14473684);(92.02838,0.04210526);(93.0144,0.04473684);(131.05023,0.22631579);(162.9865,0.10789474);(163.02536,1.0);(163.06273,0.12368421);(163.12808,0.04210526) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (57.035,0.042);(73.013,0.139);(91.021,0.426);(91.027,0.145);(92.028,0.042);(93.014,0.045);(131.05,0.226);(162.986,0.108);(163.025,1.0);(163.063,0.124);(163.128,0.042) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Garlic | Vegetables, Onion-family | Publications | Show | |
| Onion | Vegetables, Onion-family | Publications | Show |
Food Sources of its Food Phytochemical(s)
No food source information available of its precursor(s)
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