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 17:46:08 UTC |
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Update Date | 2022-03-07 02:53:09 UTC |
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HMDB ID | HMDB0031882 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Sandosapogenol |
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Description | Sandosapogenol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Sandosapogenol. |
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Structure | CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC34C)C2C1 InChI=1S/C30H48O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,18,20-24,32-33H,9-17H2,1-7H3 |
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Synonyms | Value | Source |
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3,22-Dihydroxy-12-oleanen-24-al | HMDB |
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Chemical Formula | C30H48O3 |
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Average Molecular Weight | 456.7003 |
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Monoisotopic Molecular Weight | 456.360345402 |
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IUPAC Name | 3,9-dihydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carbaldehyde |
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Traditional Name | 3,9-dihydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde |
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CAS Registry Number | Not Available |
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SMILES | CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC34C)C2C1 |
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InChI Identifier | InChI=1S/C30H48O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,18,20-24,32-33H,9-17H2,1-7H3 |
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InChI Key | FAIBWMGLHJMWQD-UHFFFAOYSA-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
- Steroid
- Cyclic alcohol
- Secondary alcohol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- 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 | Not Available |
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Experimental Molecular 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Sandosapogenol,1TMS,isomer #1 | CC1(C)CC(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC43C)C2C1 | 3801.2 | Semi standard non polar | 33892256 | Sandosapogenol,1TMS,isomer #2 | CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C=O)C5CCC43C)C2C1 | 3817.5 | Semi standard non polar | 33892256 | Sandosapogenol,2TMS,isomer #1 | CC1(C)CC(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C=O)C5CCC43C)C2C1 | 3750.1 | Semi standard non polar | 33892256 | Sandosapogenol,1TBDMS,isomer #1 | CC1(C)CC(O[Si](C)(C)C(C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC43C)C2C1 | 4019.5 | Semi standard non polar | 33892256 | Sandosapogenol,1TBDMS,isomer #2 | CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C=O)C5CCC43C)C2C1 | 4044.8 | Semi standard non polar | 33892256 | Sandosapogenol,2TBDMS,isomer #1 | CC1(C)CC(O[Si](C)(C)C(C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C=O)C5CCC43C)C2C1 | 4189.4 | Semi standard non polar | 33892256 |
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