Record Information |
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Version | 4.0 |
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Status | Expected but not Quantified |
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Creation Date | 2005-11-16 15:48:42 UTC |
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Update Date | 2020-02-26 21:23:02 UTC |
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HMDB ID | HMDB0001181 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4a-Carboxy-4b-methyl-5a-cholesta-8,24-dien-3b-ol |
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Description | 4a-Carboxy-4b-methyl-5a-cholesta-8,24-dien-3b-ol, also known as 4a-methylzymosterol-4-carboxylate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 4a-Carboxy-4b-methyl-5a-cholesta-8,24-dien-3b-ol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | |
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Synonyms | Value | Source |
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4alpha-Carboxy-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol | Kegg | 4Α-carboxy-4β-methyl-5α-cholesta-8,24-dien-3β-ol | Generator | 4a-Methylzymosterol-4-carboxylate | HMDB | 4a-Methylzymosterol-4-carboxylic acid | HMDB | 4alpha-Methylzymosterol-4-carboxylic acid | HMDB | 4Α-methylzymosterol-4-carboxylate | HMDB | 4Α-methylzymosterol-4-carboxylic acid | HMDB | 4a-Carboxy-4b-methyl-5a-cholesta-8,24-dien-3b-ol | Generator |
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Chemical Formula | C29H46O3 |
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Average Molecular Weight | 442.6737 |
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Monoisotopic Molecular Weight | 442.344695338 |
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IUPAC Name | (2S,5S,6S,7R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid |
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Traditional Name | (2S,5S,6S,7R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | C[C@H](CCC=C(C)C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)([C@@H]1CC3)C(O)=O |
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InChI Identifier | InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/t19-,21?,22?,24-,25+,27-,28-,29+/m1/s1 |
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InChI Key | MYWAIWDQTCHPTH-YCIQJMEESA-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
- Cholesterol-skeleton
- Cholestane-skeleton
- 4-carboxy steroid
- Steroid acid
- 3-hydroxysteroid
- 3-beta-hydroxysteroid
- Hydroxysteroid
- 15-hydroxysteroid
- Steroid
- Beta-hydroxy acid
- Hydroxy acid
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Alcohol
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Organooxygen 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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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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Physical Properties |
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State | Solid |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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| Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-03di-1009500000-fd4813acad9d82910023 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-00di-3001290000-49cf623a8c01d727af89 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0003900000-ede2074ebef5c7b4f5ef | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-056r-3009600000-668782b6420b243b39ab | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ar9-4129200000-aa72815365e75b94ccbc | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0003900000-8cabb8e5bbac4a6dfdf5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-002e-0009500000-4c342723259093956de9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0059-1009200000-1be86c464989109fde9d | Spectrum |
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