Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 22:19:31 UTC |
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Update Date | 2016-11-09 01:18:03 UTC |
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Accession Number | CHEM025328 |
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Identification |
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Common Name | F-Chlorogenin |
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Class | Small Molecule |
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Description | F-chlorogenin is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. F-chlorogenin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). F-chlorogenin can be found in soft-necked garlic, which makes F-chlorogenin a potential biomarker for the consumption of this food product. |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Not Available |
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Chemical Formula | C27H44O4 |
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Average Molecular Mass | 432.645 g/mol |
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Monoisotopic Mass | 432.324 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | (1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S,18'S,19'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',19'-diol |
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Traditional Name | (1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S,18'S,19'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',19'-diol |
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SMILES | [H][C@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(O)[C@@]5([H])C[C@@]([H])(O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@]([H])(C)[C@@]1(CC[C@@]([H])(C)CO1)O2 |
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InChI Identifier | InChI=1S/C27H44O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,22+,23+,24+,25-,26+,27-/m1/s1 |
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InChI Key | PZNPHSFXILSZTM-JUGSJECZSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Spirostane skeleton
- 3-hydroxysteroid
- 6-hydroxysteroid
- Hydroxysteroid
- 3-beta-hydroxysteroid
- Steroid
- Ketal
- Oxane
- Tetrahydrofuran
- Cyclic alcohol
- Secondary alcohol
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Organic oxygen compound
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-3025900000-005759ee34a681e549c0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00xs-4093300000-c8137ee3fc1b334139ab | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-066r-9056000000-4329390a54f0bb28c320 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00lr-4001900000-89737b67feb56bae786d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-02u0-2009500000-c501c6c959f065d4af18 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-9006000000-e7064d42c03d8f7f091a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0020900000-a800e68f4cb8dd3f2b49 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00su-0194500000-d9808e4c7f9f46317672 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-2490000000-51fb95cc3ca90d3ba853 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0000900000-f99193fc2ae16b7de32c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0000900000-f99193fc2ae16b7de32c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0059-0113900000-97d177c9a0f2797d7b9c | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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FooDB ID | FDB003600 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | Not Available |
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ChEBI ID | Not Available |
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PubChem Compound ID | 12303065 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | Not Available |
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