| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-17 18:58:29 UTC |
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| Updated at | 2020-12-07 19:11:25 UTC |
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| CannabisDB ID | CDB004995 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | 5alpha-Campestan-3-one |
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| Description | 5alpha-campestan-3-one, also known as 3-dehydro-campestanol or methylcholestanone, belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Thus, 5alpha-campestan-3-one is considered to be a sterol lipid molecule. 5alpha-campestan-3-one is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 5alpha-Campestan-3-one is expected to be in Cannabis as all living plants are known to produce and metabolize it. |
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| Structure | |
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| Synonyms | | Value | Source |
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| (24R)-24-Methyl-5alpha-cholestan-3-one | ChEBI | | (24R)-5alpha-Ergostan-3-one | ChEBI | | 3-Dehydro-campestanol | ChEBI | | Campestan-3-one | ChEBI | | Methylcholestanone | ChEBI | | (24R)-24-Methyl-5a-cholestan-3-one | Generator | | (24R)-24-Methyl-5α-cholestan-3-one | Generator | | (24R)-5a-Ergostan-3-one | Generator | | (24R)-5Α-ergostan-3-one | Generator | | 5a-Campestan-3-one | Generator | | 5Α-campestan-3-one | Generator | | (5alpha)-Campestan-3-one | HMDB | | (5alpha,24R)-Ergostan-3-one | HMDB | | (5Α)-campestan-3-one | HMDB | | (5Α,24R)-ergostan-3-one | HMDB | | Ostreastanone | HMDB | | 5alpha-Campestan-3-one | HMDB |
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| Chemical Formula | C28H48O |
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| Average Molecular Weight | 400.69 |
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| Monoisotopic Molecular Weight | 400.3705 |
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| IUPAC Name | (1S,2S,7S,10R,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one |
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| Traditional Name | (1S,2S,7S,10R,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one |
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| CAS Registry Number | 27212-88-0 |
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| SMILES | [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C |
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| InChI Identifier | InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-21,23-26H,7-17H2,1-6H3/t19-,20-,21+,23+,24-,25+,26+,27+,28-/m1/s1 |
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| InChI Key | DDJMOMHMVFXEQF-JBQSTXLYSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. |
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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 | Ergostane steroids |
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| Direct Parent | Ergosterols and derivatives |
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| Alternative Parents | |
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| Substituents | - Ergosterol-skeleton
- 3-oxo-5-alpha-steroid
- Oxosteroid
- 3-oxosteroid
- Cyclic ketone
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic homopolycyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Disposition | Route of exposure: Biological location: Source: |
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| Role | Industrial application: Biological role: |
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| Physical Properties |
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| State | Not Available |
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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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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| Predicted GC-MS | 5alpha-Campestan-3-one, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | 5alpha-Campestan-3-one, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | 5alpha-Campestan-3-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-1005900000-23d594e78fcce0c6d950 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a59-9244000000-b241f03a2271db9de36b | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000x-9610000000-a3da091d12c7e9de7020 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0009000000-e5e9af9914ac05de1a5c | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0009000000-e5e9af9914ac05de1a5c | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-0009000000-c77fc5906d5d7fb274ed | 2021-09-23 | View Spectrum |
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