Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 21:14:45 UTC |
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Update Date | 2016-11-09 01:17:45 UTC |
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Accession Number | CHEM023709 |
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Identification |
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Common Name | 2-Deoxy-25-Methyldolichosterone |
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Class | Small Molecule |
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Description | 2-deoxy-25-methyldolichosterone belongs to trihydroxy bile acids, alcohols and derivatives class of compounds. Those are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups. 2-deoxy-25-methyldolichosterone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 2-deoxy-25-methyldolichosterone can be found in common bean, green bean, and yellow wax bean, which makes 2-deoxy-25-methyldolichosterone a potential biomarker for the consumption of these food products. |
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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 | C29H48O4 |
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Average Molecular Mass | 460.689 g/mol |
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Monoisotopic Mass | 460.355 g/mol |
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CAS Registry Number | 121044-89-1 |
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IUPAC Name | (1S,2R,5R,7S,10S,11S,14R,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one |
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Traditional Name | (1S,2R,5R,7S,10S,11S,14R,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one |
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SMILES | [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)C(=C)C(C)(C)C |
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InChI Identifier | InChI=1S/C29H48O4/c1-16(25(32)26(33)17(2)27(3,4)5)20-8-9-21-19-15-24(31)23-14-18(30)10-12-29(23,7)22(19)11-13-28(20,21)6/h16,18-23,25-26,30,32-33H,2,8-15H2,1,3-7H3/t16-,18+,19-,20+,21-,22-,23+,25+,26+,28+,29+/m0/s1 |
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InChI Key | VWEHHIHNZFXYIU-DFEYTUJKSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups. |
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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 | Bile acids, alcohols and derivatives |
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Direct Parent | Trihydroxy bile acids, alcohols and derivatives |
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Alternative Parents | |
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Substituents | - Ergosterol-skeleton
- Ergostane-skeleton
- Ecdysteroid
- Trihydroxy bile acid, alcohol, or derivatives
- 23-hydroxysteroid
- 22-hydroxysteroid
- 3-hydroxysteroid
- Hydroxysteroid
- Oxosteroid
- 6-oxosteroid
- 3-alpha-hydroxysteroid
- Cyclic alcohol
- Ketone
- Secondary alcohol
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Carbonyl group
- 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 | splash10-03dl-0111900000-67155e45cf216b746317 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-4936600000-effb7aad45f62d521d23 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-4912100000-e1e56c201d20bfaf69ab | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0000900000-3dc7990e6df72af63765 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-9316700000-ba97ac924caa225db678 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-9103000000-c825f4b4e57df6736e00 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00kb-1096300000-0b80a22317811e70b50d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kb-2098000000-aa2f0feac9fab83b4462 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9610000000-cf7d71e9fc826d088594 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0000900000-e335064c68e11c3dc3d7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0900-4904700000-644aff6194624c61685e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-2208900000-02a0a4eb550b85a4edd1 | 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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External Links |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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FooDB ID | FDB001417 |
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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 | 14607938 |
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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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