| Record Information |
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| Version | 2.0 |
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| Created at | 2022-03-17 21:08:29 UTC |
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| Updated at | 2022-03-17 21:08:29 UTC |
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| NP-MRD ID | NP0049187 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (24R)-Ergost-4-en-3-one |
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| Description | (24R)-Ergost-4-en-3-one 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. (24R)-Ergost-4-en-3-one is found in Amphilectus fucorum, Cannabis sativa, Harrisonia abyssinica, Pellia epiphylla, Pinus sibirica and Zanthoxylum wutaiense. Thus, (24R)-ergost-4-en-3-one is considered to be a sterol lipid molecule (24R)-Ergost-4-en-3-one is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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| Structure | [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C InChI=1S/C28H46O/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/h17-20,23-26H,7-16H2,1-6H3/t19-,20-,23+,24-,25+,26+,27+,28-/m1/s1 |
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| Synonyms | | Value | Source |
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| (24R)-24-Methyl-cholest-4-en-3-one | HMDB | | (24R)-Ergost-4-en-3-one | HMDB | | 3-Dehydro-delta4-5-campesterol | HMDB | | 3-Dehydro-Δ4-5-campesterol | HMDB | | Campest-4-en-3-one | HMDB | | Methylcholestenone | HMDB |
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| Chemical Formula | C28H46O |
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| Average Mass | 398.6642 Da |
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| Monoisotopic Mass | 398.35487 Da |
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| IUPAC Name | (1S,2R,10S,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one |
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| Traditional Name | (1S,2R,10S,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one |
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| CAS Registry Number | 22260-46-4 |
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| SMILES | [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=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/C28H46O/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/h17-20,23-26H,7-16H2,1-6H3/t19-,20-,23+,24-,25+,26+,27+,28-/m1/s1 |
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| InChI Key | QQIOPZFVTIHASB-IMUDCKKOSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| Not Available | | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | |
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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
- Oxosteroid
- 3-oxosteroid
- 3-oxo-delta-4-steroid
- Delta-4-steroid
- Cyclohexenone
- 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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| 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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