Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 01:04:19 UTC |
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Update Date | 2016-11-09 01:18:51 UTC |
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Accession Number | CHEM029293 |
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Identification |
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Common Name | (24E)-3alpha-Acetoxy-15alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid |
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Class | Small Molecule |
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Description | (24E)-3alpha-Acetoxy-15alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid is found in mushrooms. (24E)-3alpha-Acetoxy-15alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid is a constituent of Ganoderma lucidum (reishi) |
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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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(24E)-3a-Acetoxy-15a-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-Oate | Generator | (24E)-3a-Acetoxy-15a-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-Oic acid | Generator | (24E)-3alpha-Acetoxy-15alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-Oate | Generator | (24E)-3Α-acetoxy-15α-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-Oate | Generator | (24E)-3Α-acetoxy-15α-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-Oic acid | Generator | 3a-Acetoxy-15a-hydroxy-23-oxo-7,9(11),24E-lanostatrien-26-Oic acid | HMDB | (2Z)-6-[5-(Acetyloxy)-12-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methyl-4-oxohept-2-enoate | Generator |
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Chemical Formula | C32H46O6 |
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Average Molecular Mass | 526.704 g/mol |
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Monoisotopic Mass | 526.329 g/mol |
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CAS Registry Number | 117383-37-6 |
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IUPAC Name | (2Z)-6-[5-(acetyloxy)-12-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methyl-4-oxohept-2-enoic acid |
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Traditional Name | (2Z)-6-[5-(acetyloxy)-12-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methyl-4-oxohept-2-enoic acid |
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SMILES | CC(CC(=O)\C=C(\C)C(O)=O)C1CC(O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O |
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InChI Identifier | InChI=1S/C32H46O6/c1-18(15-21(34)16-19(2)28(36)37)24-17-26(35)32(8)23-9-10-25-29(4,5)27(38-20(3)33)12-13-30(25,6)22(23)11-14-31(24,32)7/h9,11,16,18,24-27,35H,10,12-15,17H2,1-8H3,(H,36,37)/b19-16- |
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InChI Key | SUTMBPWDBAUJCG-MNDPQUGUSA-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
- Hydroxy bile acid, alcohol, or derivatives
- Cholane-skeleton
- Monohydroxy bile acid, alcohol, or derivatives
- 23-oxosteroid
- Bile acid, alcohol, or derivatives
- Steroid ester
- Steroid acid
- 15-hydroxysteroid
- Hydroxysteroid
- Oxosteroid
- Delta-7-steroid
- Steroid
- Medium-chain keto acid
- Hydroxy fatty acid
- Dicarboxylic acid or derivatives
- Unsaturated fatty acid
- Fatty acyl
- Cyclic alcohol
- Enone
- Acryloyl-group
- Alpha,beta-unsaturated ketone
- Secondary alcohol
- Carboxylic acid ester
- Ketone
- Carboxylic acid
- Carboxylic acid derivative
- Alcohol
- Organooxygen compound
- Organic oxide
- Carbonyl group
- Hydrocarbon derivative
- Organic oxygen compound
- 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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-01qc-1005930000-63f5f8d899fe074741c5 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-0a4i-2101189000-a238b190f63afddc69c3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a6r-1000970000-a509562261849507c34c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-02mr-3000900000-f4e02d51cc793575a171 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-02mr-2114900000-bfde573955ce33c8f77f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-2000690000-fa6cfa8e8264da766a1b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05qi-5000920000-eb7b0a638f0877027d40 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-9000600000-321700b412e910d4691e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0lya-0009310000-40495dfbc684fc6e81a2 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-2908100000-8df02370c4b12ba94d75 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0c03-9624100000-aace4b7b89a566bbc602 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-8000950000-cc898769f32dbe88f05a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9004400000-7e48ffe7da30434fba63 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0aos-7205900000-1a91560903295eb420d4 | 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 | HMDB0035386 |
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FooDB ID | FDB014061 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | C00055266 |
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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 | 74886422 |
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ChEBI ID | 175939 |
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PubChem Compound ID | 13996077 |
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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 | |
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