Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 22:34:57 UTC |
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Update Date | 2016-11-09 01:18:08 UTC |
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Accession Number | CHEM025746 |
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Identification |
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Common Name | 24beta-Ethyl-25(27)-dehydrolophenol |
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Class | Small Molecule |
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Description | 24beta-ethyl-25(27)-dehydrolophenol belongs to stigmastanes and derivatives class of compounds. Those are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. 24beta-ethyl-25(27)-dehydrolophenol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 24beta-ethyl-25(27)-dehydrolophenol can be found in watermelon, which makes 24beta-ethyl-25(27)-dehydrolophenol 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 | Value | Source |
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24b-Ethyl-25(27)-dehydrolophenol | Generator | 24Β-ethyl-25(27)-dehydrolophenol | Generator |
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Chemical Formula | C30H50O |
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Average Molecular Mass | 426.717 g/mol |
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Monoisotopic Mass | 426.386 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | (2S,5S,6S,7S,14R,15R)-14-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-2,6,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol |
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Traditional Name | (2S,5S,6S,7S,14R,15R)-14-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-2,6,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol |
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SMILES | [H][C@@]12CC=C3C4CC[C@H]([C@H](C)CC[C@H](CC)C(C)=C)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](O)[C@H]2C |
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InChI Identifier | InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h11,20-22,24-28,31H,2,8-10,12-18H2,1,3-7H3/t20-,21+,22+,24-,25+,26?,27?,28+,29-,30+/m1/s1 |
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InChI Key | GHXNTTGYUBGTRM-LHIVQONASA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Stigmastanes and derivatives |
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Direct Parent | Stigmastanes and derivatives |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Stigmastane-skeleton
- 3-beta-hydroxysteroid
- Hydroxysteroid
- 3-hydroxysteroid
- 3-hydroxy-delta-7-steroid
- Delta-7-steroid
- Cyclic alcohol
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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 | splash10-056r-0002900000-0b2b07ee30594a5e6f86 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-06vj-4229300000-c6faaa8521e888de24a8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-07bb-8079100000-147e3380a8f0afc70075 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0000900000-60fca01f78ce15d02f3e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0000900000-98d7156993316926c860 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-4009700000-8e9f98c6e9c885dc1fd0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0059-0019300000-15b73471d08573be4ee1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-9427100000-37cb507306e05b7f3bbe | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05qd-9230000000-c0afaa8ceaf17e14453e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0000900000-590c9e4adfdd12b64d93 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0000900000-590c9e4adfdd12b64d93 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-056r-1003900000-b0442b04177bd1d6bc08 | 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 | FDB004919 |
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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 | Not Available |
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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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