| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-10-03 18:14:14 UTC |
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| Update Date | 2020-04-22 15:43:08 UTC |
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| BMDB ID | BMDB0011181 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Brassicasterol |
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| Description | Brassicasterol 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, brassicasterol is considered to be a sterol lipid molecule. Brassicasterol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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| Structure | |
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| Synonyms | | Value | Source |
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| 24(R)-Methylcholesta-5,22E-dien-3beta-ol | HMDB | | 24-Methylcholesta-5,22-dien-3beta-ol | HMDB | | 5,22-Ergostadien-3beta-ol | HMDB | | 5,22-Ergostadienol | HMDB | | Brassicasterin | HMDB | | Ergosta-5,22(e)-dien-3beta-ol | HMDB | | Ergosta-5,22-dien-3beta-ol | HMDB | | delta25-Crinosterol | HMDB | | Crinosterol | MeSH |
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| Chemical Formula | C28H46O |
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| Average Molecular Weight | 398.6642 |
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| Monoisotopic Molecular Weight | 398.354866094 |
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| IUPAC Name | (1S,2R,5S,10S,11S,14R,15R)-14-[(2R,3E,5S)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol |
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| Traditional Name | (1S,2R,5S,10S,11S,14R,15R)-14-[(2R,3E,5S)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol |
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| CAS Registry Number | 474-67-9 |
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| SMILES | CC(C)[C@H](C)\C=C\[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C |
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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/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1 |
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| InChI Key | OILXMJHPFNGGTO-SDMVIZLASA-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 | Not Available |
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| Substituents | Not Available |
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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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| Status | Expected but not Quantified |
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| Origin | |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | - Cell membrane
- Cytoplasm
- Membrane
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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 | 150 - 151 °C | 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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| Spectra |
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| Spectra | |
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