Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 21:01:31 UTC |
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Update Date | 2022-03-07 02:54:43 UTC |
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HMDB ID | HMDB0035969 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Cycloartanol |
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Description | Cycloartanol belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. Thus, cycloartanol is considered to be a sterol. Based on a literature review a significant number of articles have been published on Cycloartanol. |
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Structure | [H][C@@]12CC[C@]3([H])[C@]4(C[C@@]14CC[C@]1(C)[C@H](CC[C@@]21C)[C@H](C)CCCC(C)C)CC[C@H](O)C3(C)C InChI=1S/C30H52O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h20-25,31H,8-19H2,1-7H3/t21-,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1 |
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Synonyms | Value | Source |
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9b,19-Cyclolanostan-3b-ol | HMDB | Cycloartan-3b-ol | HMDB |
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Chemical Formula | C30H52O |
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Average Molecular Weight | 428.7333 |
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Monoisotopic Molecular Weight | 428.401816286 |
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IUPAC Name | (1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol |
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Traditional Name | (1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol |
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CAS Registry Number | 4657-58-3 |
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SMILES | [H][C@@]12CC[C@]3([H])[C@]4(C[C@@]14CC[C@]1(C)[C@H](CC[C@@]21C)[C@H](C)CCCC(C)C)CC[C@H](O)C3(C)C |
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InChI Identifier | InChI=1S/C30H52O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h20-25,31H,8-19H2,1-7H3/t21-,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1 |
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InChI Key | YABASAWVVRQMEU-YBXTVTTCSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. |
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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 | Cycloartanols and derivatives |
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Direct Parent | Cycloartanols and derivatives |
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Alternative Parents | |
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Substituents | - Cycloartanol-skeleton
- Triterpenoid
- Cycloartane-skeleton
- 9b,19-cyclo-lanostane-skeleton
- 3-beta-hydroxysteroid
- Hydroxysteroid
- 3-hydroxysteroid
- Cyclic alcohol
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- 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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Physiological effect | Not Available |
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Disposition | |
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Process | |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 101 - 102 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized | Show more...
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