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 20:18:08 UTC |
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Update Date | 2022-03-07 02:54:28 UTC |
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HMDB ID | HMDB0035338 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Sterebin B |
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Description | Sterebin B belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on Sterebin B. |
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Structure | CC(=O)OC1C(O)C(C)(O)C(\C=C\C(C)=O)C2(C)CCCC(C)(C)C12 InChI=1S/C20H32O5/c1-12(21)8-9-14-19(5)11-7-10-18(3,4)16(19)15(25-13(2)22)17(23)20(14,6)24/h8-9,14-17,23-24H,7,10-11H2,1-6H3/b9-8+ |
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Synonyms | Value | Source |
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2,3-Dihydroxy-3,4a,8,8-tetramethyl-4-[(1E)-3-oxobut-1-en-1-yl]-decahydronaphthalen-1-yl acetic acid | HMDB |
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Chemical Formula | C20H32O5 |
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Average Molecular Weight | 352.4651 |
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Monoisotopic Molecular Weight | 352.224974134 |
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IUPAC Name | 2,3-dihydroxy-3,4a,8,8-tetramethyl-4-[(1E)-3-oxobut-1-en-1-yl]-decahydronaphthalen-1-yl acetate |
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Traditional Name | 2,3-dihydroxy-3,4a,8,8-tetramethyl-4-[(1E)-3-oxobut-1-en-1-yl]-hexahydro-1H-naphthalen-1-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC1C(O)C(C)(O)C(\C=C\C(C)=O)C2(C)CCCC(C)(C)C12 |
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InChI Identifier | InChI=1S/C20H32O5/c1-12(21)8-9-14-19(5)11-7-10-18(3,4)16(19)15(25-13(2)22)17(23)20(14,6)24/h8-9,14-17,23-24H,7,10-11H2,1-6H3/b9-8+ |
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InChI Key | BNOWPELKBYSHKU-CMDGGOBGSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive 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 | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Megastigmane sesquiterpenoid
- Sesquiterpenoid
- Cyclitol or derivatives
- Acryloyl-group
- Cyclic alcohol
- Alpha,beta-unsaturated ketone
- Tertiary alcohol
- Enone
- 1,2-diol
- Carboxylic acid ester
- Secondary alcohol
- Ketone
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Alcohol
- Organooxygen compound
- 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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Sterebin B,1TMS,isomer #1 | CC(=O)/C=C/C1C(C)(O)C(O[Si](C)(C)C)C(OC(C)=O)C2C(C)(C)CCCC21C | 2614.9 | Semi standard non polar | 33892256 | Sterebin B,1TMS,isomer #2 | CC(=O)/C=C/C1C2(C)CCCC(C)(C)C2C(OC(C)=O)C(O)C1(C)O[Si](C)(C)C | 2617.3 | Semi standard non polar | 33892256 | Sterebin B,1TMS,isomer #3 | C=C(/C=C/C1C(C)(O)C(O)C(OC(C)=O)C2C(C)(C)CCCC21C)O[Si](C)(C)C | 2631.0 | Semi standard non polar | 33892256 | Sterebin B,2TMS,isomer #1 | CC(=O)/C=C/C1C2(C)CCCC(C)(C)C2C(OC(C)=O)C(O[Si](C)(C)C)C1(C)O[Si](C)(C)C | 2621.1 | Semi standard non polar | 33892256 | Sterebin B,2TMS,isomer #2 | C=C(/C=C/C1C(C)(O)C(O[Si](C)(C)C)C(OC(C)=O)C2C(C)(C)CCCC21C)O[Si](C)(C)C | 2612.8 | Semi standard non polar | 33892256 | Sterebin B,2TMS,isomer #3 | C=C(/C=C/C1C2(C)CCCC(C)(C)C2C(OC(C)=O)C(O)C1(C)O[Si](C)(C)C)O[Si](C)(C)C | 2617.0 | Semi standard non polar | 33892256 | Sterebin B,3TMS,isomer #1 | C=C(/C=C/C1C2(C)CCCC(C)(C)C2C(OC(C)=O)C(O[Si](C)(C)C)C1(C)O[Si](C)(C)C)O[Si](C)(C)C | 2629.6 | Semi standard non polar | 33892256 | Sterebin B,3TMS,isomer #1 | C=C(/C=C/C1C2(C)CCCC(C)(C)C2C(OC(C)=O)C(O[Si](C)(C)C)C1(C)O[Si](C)(C)C)O[Si](C)(C)C | 2590.7 | Standard non polar | 33892256 | Sterebin B,1TBDMS,isomer #1 | CC(=O)/C=C/C1C(C)(O)C(O[Si](C)(C)C(C)(C)C)C(OC(C)=O)C2C(C)(C)CCCC21C | 2857.5 | Semi standard non polar | 33892256 | Sterebin B,1TBDMS,isomer #2 | CC(=O)/C=C/C1C2(C)CCCC(C)(C)C2C(OC(C)=O)C(O)C1(C)O[Si](C)(C)C(C)(C)C | 2843.1 | Semi standard non polar | 33892256 | Sterebin B,1TBDMS,isomer #3 | C=C(/C=C/C1C(C)(O)C(O)C(OC(C)=O)C2C(C)(C)CCCC21C)O[Si](C)(C)C(C)(C)C | 2865.6 | Semi standard non polar | 33892256 | Sterebin B,2TBDMS,isomer #1 | CC(=O)/C=C/C1C2(C)CCCC(C)(C)C2C(OC(C)=O)C(O[Si](C)(C)C(C)(C)C)C1(C)O[Si](C)(C)C(C)(C)C | 3076.9 | Semi standard non polar | 33892256 | Sterebin B,2TBDMS,isomer #2 | C=C(/C=C/C1C(C)(O)C(O[Si](C)(C)C(C)(C)C)C(OC(C)=O)C2C(C)(C)CCCC21C)O[Si](C)(C)C(C)(C)C | 3085.3 | Semi standard non polar | 33892256 | Sterebin B,2TBDMS,isomer #3 | C=C(/C=C/C1C2(C)CCCC(C)(C)C2C(OC(C)=O)C(O)C1(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3074.3 | Semi standard non polar | 33892256 | Sterebin B,3TBDMS,isomer #1 | C=C(/C=C/C1C2(C)CCCC(C)(C)C2C(OC(C)=O)C(O[Si](C)(C)C(C)(C)C)C1(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3303.3 | Semi standard non polar | 33892256 | Sterebin B,3TBDMS,isomer #1 | C=C(/C=C/C1C2(C)CCCC(C)(C)C2C(OC(C)=O)C(O[Si](C)(C)C(C)(C)C)C1(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3192.5 | Standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Sterebin B GC-MS (Non-derivatized) - 70eV, Positive | splash10-0f6t-1291000000-5bc69cd9173eddbb934c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Sterebin B GC-MS (2 TMS) - 70eV, Positive | splash10-00e9-3239700000-16891df80d4d3677b47a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Sterebin B GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sterebin B 10V, Positive-QTOF | splash10-0f79-0049000000-0765cc216835e49a24f5 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sterebin B 20V, Positive-QTOF | splash10-002o-4197000000-6ee77e49f468434bd3f4 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sterebin B 40V, Positive-QTOF | splash10-01b9-8291000000-73c4dc6dc81e86395e67 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sterebin B 10V, Negative-QTOF | splash10-0zfr-1029000000-371dea8bffd98e5d11b5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sterebin B 20V, Negative-QTOF | splash10-0a4i-4079000000-99e7bca1481f60486c81 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sterebin B 40V, Negative-QTOF | splash10-0a4l-9081000000-6a6112c89a45bab862ad | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sterebin B 10V, Negative-QTOF | splash10-0zfr-4019000000-93f50a5f159e25e08f8a | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sterebin B 20V, Negative-QTOF | splash10-0a4i-9060000000-d81459bfc72511410ae7 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sterebin B 40V, Negative-QTOF | splash10-0ap3-4090000000-043e52d6b97a6bdf1c26 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sterebin B 10V, Positive-QTOF | splash10-004i-0091000000-5608676e9ebbbaf782ee | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sterebin B 20V, Positive-QTOF | splash10-004i-3592000000-5b08abf4427c997b438e | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sterebin B 40V, Positive-QTOF | splash10-0006-9400000000-b4a298c58c880b81e724 | 2021-09-25 | Wishart Lab | View Spectrum |
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