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 20:21:32 UTC |
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Update Date | 2022-03-07 02:54:29 UTC |
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HMDB ID | HMDB0035380 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Sterebin G |
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Description | Sterebin G belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a small amount of articles have been published on Sterebin G. |
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Structure | CC1(C)CCCC2(C)C(\C=C\C(=C)C(O)CO)C(C)(O)C(O)C(O)C12 InChI=1S/C20H34O5/c1-12(13(22)11-21)7-8-14-19(4)10-6-9-18(2,3)16(19)15(23)17(24)20(14,5)25/h7-8,13-17,21-25H,1,6,9-11H2,2-5H3/b8-7+ |
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Synonyms | Not Available |
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Chemical Formula | C20H34O5 |
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Average Molecular Weight | 354.481 |
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Monoisotopic Molecular Weight | 354.240624198 |
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IUPAC Name | 4-[(1E)-4,5-dihydroxy-3-methylidenepent-1-en-1-yl]-3,4a,8,8-tetramethyl-decahydronaphthalene-1,2,3-triol |
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Traditional Name | 4-[(1E)-4,5-dihydroxy-3-methylidenepent-1-en-1-yl]-3,4a,8,8-tetramethyl-hexahydro-1H-naphthalene-1,2,3-triol |
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CAS Registry Number | 114437-32-0 |
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SMILES | CC1(C)CCCC2(C)C(\C=C\C(=C)C(O)CO)C(C)(O)C(O)C(O)C12 |
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InChI Identifier | InChI=1S/C20H34O5/c1-12(13(22)11-21)7-8-14-19(4)10-6-9-18(2,3)16(19)15(23)17(24)20(14,5)25/h7-8,13-17,21-25H,1,6,9-11H2,2-5H3/b8-7+ |
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InChI Key | VJXXTZUXTRIHAZ-BQYQJAHWSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four 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 | Diterpenoids |
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Direct Parent | Diterpenoids |
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Alternative Parents | |
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Substituents | - Diterpenoid
- Labdane diterpenoid
- Fatty alcohol
- Fatty acyl
- Cyclitol or derivatives
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Polyol
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- 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 | 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 | 129.5 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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 G,1TMS,isomer #1 | C=C(/C=C/C1C(C)(O)C(O)C(O)C2C(C)(C)CCCC21C)C(CO)O[Si](C)(C)C | 2980.8 | Semi standard non polar | 33892256 | Sterebin G,1TMS,isomer #2 | C=C(/C=C/C1C(C)(O)C(O)C(O)C2C(C)(C)CCCC21C)C(O)CO[Si](C)(C)C | 2981.0 | Semi standard non polar | 33892256 | Sterebin G,1TMS,isomer #3 | C=C(/C=C/C1C2(C)CCCC(C)(C)C2C(O)C(O)C1(C)O[Si](C)(C)C)C(O)CO | 2935.8 | Semi standard non polar | 33892256 | Sterebin G,1TMS,isomer #4 | C=C(/C=C/C1C(C)(O)C(O[Si](C)(C)C)C(O)C2C(C)(C)CCCC21C)C(O)CO | 2942.1 | Semi standard non polar | 33892256 | Sterebin G,1TMS,isomer #5 | C=C(/C=C/C1C(C)(O)C(O)C(O[Si](C)(C)C)C2C(C)(C)CCCC21C)C(O)CO | 2919.9 | Semi standard non polar | 33892256 | Sterebin G,2TMS,isomer #1 | C=C(/C=C/C1C2(C)CCCC(C)(C)C2C(O)C(O)C1(C)O[Si](C)(C)C)C(CO)O[Si](C)(C)C | 2900.4 | Semi standard non polar | 33892256 | Sterebin G,2TMS,isomer #10 | C=C(/C=C/C1C(C)(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2C(C)(C)CCCC21C)C(O)CO | 2887.3 | Semi standard non polar | 33892256 | Sterebin G,2TMS,isomer #2 | C=C(/C=C/C1C(C)(O)C(O[Si](C)(C)C)C(O)C2C(C)(C)CCCC21C)C(CO)O[Si](C)(C)C | 2885.8 | Semi standard non polar | 33892256 | Sterebin G,2TMS,isomer #3 | C=C(/C=C/C1C(C)(O)C(O)C(O[Si](C)(C)C)C2C(C)(C)CCCC21C)C(CO)O[Si](C)(C)C | 2881.5 | Semi standard non polar | 33892256 | Sterebin G,2TMS,isomer #4 | C=C(/C=C/C1C(C)(O)C(O)C(O)C2C(C)(C)CCCC21C)C(CO[Si](C)(C)C)O[Si](C)(C)C | 2995.6 | Semi standard non polar | 33892256 | Sterebin G,2TMS,isomer #5 | C=C(/C=C/C1C2(C)CCCC(C)(C)C2C(O)C(O)C1(C)O[Si](C)(C)C)C(O)CO[Si](C)(C)C | 2905.5 | Semi standard non polar | 33892256 | Sterebin G,2TMS,isomer #6 | C=C(/C=C/C1C(C)(O)C(O[Si](C)(C)C)C(O)C2C(C)(C)CCCC21C)C(O)CO[Si](C)(C)C | 2890.7 | Semi standard non polar | 33892256 | Sterebin G,2TMS,isomer #7 | C=C(/C=C/C1C(C)(O)C(O)C(O[Si](C)(C)C)C2C(C)(C)CCCC21C)C(O)CO[Si](C)(C)C | 2887.9 | Semi standard non polar | 33892256 | Sterebin G,2TMS,isomer #8 | C=C(/C=C/C1C2(C)CCCC(C)(C)C2C(O[Si](C)(C)C)C(O)C1(C)O[Si](C)(C)C)C(O)CO | 2882.9 | Semi standard non polar | 33892256 | Sterebin G,2TMS,isomer #9 | C=C(/C=C/C1C2(C)CCCC(C)(C)C2C(O)C(O[Si](C)(C)C)C1(C)O[Si](C)(C)C)C(O)CO | 2900.1 | Semi standard non polar | 33892256 | Sterebin G,3TMS,isomer #1 | C=C(/C=C/C1C2(C)CCCC(C)(C)C2C(O[Si](C)(C)C)C(O)C1(C)O[Si](C)(C)C)C(CO)O[Si](C)(C)C | 2823.5 | Semi standard non polar | 33892256 | Sterebin G,3TMS,isomer #10 | C=C(/C=C/C1C2(C)CCCC(C)(C)C2C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1(C)O[Si](C)(C)C)C(O)CO | 2894.0 | Semi standard non polar | 33892256 | Sterebin G,3TMS,isomer #2 | C=C(/C=C/C1C2(C)CCCC(C)(C)C2C(O)C(O[Si](C)(C)C)C1(C)O[Si](C)(C)C)C(CO)O[Si](C)(C)C | 2828.4 | Semi standard non polar | 33892256 | Sterebin G,3TMS,isomer #3 | C=C(/C=C/C1C2(C)CCCC(C)(C)C2C(O)C(O)C1(C)O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C | 2822.5 | Semi standard non polar | 33892256 | Sterebin G,3TMS,isomer #4 | C=C(/C=C/C1C(C)(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2C(C)(C)CCCC21C)C(CO)O[Si](C)(C)C | 2822.7 | Semi standard non polar | 33892256 | Sterebin G,3TMS,isomer #5 | C=C(/C=C/C1C(C)(O)C(O[Si](C)(C)C)C(O)C2C(C)(C)CCCC21C)C(CO[Si](C)(C)C)O[Si](C)(C)C | 2826.7 | Semi standard non polar | 33892256 | Sterebin G,3TMS,isomer #6 | C=C(/C=C/C1C(C)(O)C(O)C(O[Si](C)(C)C)C2C(C)(C)CCCC21C)C(CO[Si](C)(C)C)O[Si](C)(C)C | 2820.0 | Semi standard non polar | 33892256 | Sterebin G,3TMS,isomer #7 | C=C(/C=C/C1C2(C)CCCC(C)(C)C2C(O[Si](C)(C)C)C(O)C1(C)O[Si](C)(C)C)C(O)CO[Si](C)(C)C | 2832.8 | Semi standard non polar | 33892256 | Sterebin G,3TMS,isomer #8 | C=C(/C=C/C1C2(C)CCCC(C)(C)C2C(O)C(O[Si](C)(C)C)C1(C)O[Si](C)(C)C)C(O)CO[Si](C)(C)C | 2842.2 | Semi standard non polar | 33892256 | Sterebin G,3TMS,isomer #9 | C=C(/C=C/C1C(C)(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2C(C)(C)CCCC21C)C(O)CO[Si](C)(C)C | 2831.7 | Semi standard non polar | 33892256 | Sterebin G,4TMS,isomer #1 | C=C(/C=C/C1C2(C)CCCC(C)(C)C2C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1(C)O[Si](C)(C)C)C(CO)O[Si](C)(C)C | 2824.8 | Semi standard non polar | 33892256 | Sterebin G,4TMS,isomer #2 | C=C(/C=C/C1C2(C)CCCC(C)(C)C2C(O[Si](C)(C)C)C(O)C1(C)O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C | 2799.2 | Semi standard non polar | 33892256 | Sterebin G,4TMS,isomer #3 | C=C(/C=C/C1C2(C)CCCC(C)(C)C2C(O)C(O[Si](C)(C)C)C1(C)O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C | 2787.6 | Semi standard non polar | 33892256 | Sterebin G,4TMS,isomer #4 | C=C(/C=C/C1C(C)(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2C(C)(C)CCCC21C)C(CO[Si](C)(C)C)O[Si](C)(C)C | 2783.5 | Semi standard non polar | 33892256 | Sterebin G,4TMS,isomer #5 | C=C(/C=C/C1C2(C)CCCC(C)(C)C2C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1(C)O[Si](C)(C)C)C(O)CO[Si](C)(C)C | 2827.7 | Semi standard non polar | 33892256 | Sterebin G,5TMS,isomer #1 | C=C(/C=C/C1C2(C)CCCC(C)(C)C2C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1(C)O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C | 2814.2 | Semi standard non polar | 33892256 | Sterebin G,1TBDMS,isomer #1 | C=C(/C=C/C1C(C)(O)C(O)C(O)C2C(C)(C)CCCC21C)C(CO)O[Si](C)(C)C(C)(C)C | 3231.8 | Semi standard non polar | 33892256 | Sterebin G,1TBDMS,isomer #2 | C=C(/C=C/C1C(C)(O)C(O)C(O)C2C(C)(C)CCCC21C)C(O)CO[Si](C)(C)C(C)(C)C | 3235.8 | Semi standard non polar | 33892256 | Sterebin G,1TBDMS,isomer #3 | C=C(/C=C/C1C2(C)CCCC(C)(C)C2C(O)C(O)C1(C)O[Si](C)(C)C(C)(C)C)C(O)CO | 3167.2 | Semi standard non polar | 33892256 | Sterebin G,1TBDMS,isomer #4 | C=C(/C=C/C1C(C)(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2C(C)(C)CCCC21C)C(O)CO | 3167.1 | Semi standard non polar | 33892256 | Sterebin G,1TBDMS,isomer #5 | C=C(/C=C/C1C(C)(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2C(C)(C)CCCC21C)C(O)CO | 3160.6 | Semi standard non polar | 33892256 | Sterebin G,2TBDMS,isomer #1 | C=C(/C=C/C1C2(C)CCCC(C)(C)C2C(O)C(O)C1(C)O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C | 3363.5 | Semi standard non polar | 33892256 | Sterebin G,2TBDMS,isomer #10 | C=C(/C=C/C1C(C)(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2C(C)(C)CCCC21C)C(O)CO | 3351.8 | Semi standard non polar | 33892256 | Sterebin G,2TBDMS,isomer #2 | C=C(/C=C/C1C(C)(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2C(C)(C)CCCC21C)C(CO)O[Si](C)(C)C(C)(C)C | 3345.3 | Semi standard non polar | 33892256 | Sterebin G,2TBDMS,isomer #3 | C=C(/C=C/C1C(C)(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2C(C)(C)CCCC21C)C(CO)O[Si](C)(C)C(C)(C)C | 3364.3 | Semi standard non polar | 33892256 | Sterebin G,2TBDMS,isomer #4 | C=C(/C=C/C1C(C)(O)C(O)C(O)C2C(C)(C)CCCC21C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3466.4 | Semi standard non polar | 33892256 | Sterebin G,2TBDMS,isomer #5 | C=C(/C=C/C1C2(C)CCCC(C)(C)C2C(O)C(O)C1(C)O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C | 3361.0 | Semi standard non polar | 33892256 | Sterebin G,2TBDMS,isomer #6 | C=C(/C=C/C1C(C)(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2C(C)(C)CCCC21C)C(O)CO[Si](C)(C)C(C)(C)C | 3342.8 | Semi standard non polar | 33892256 | Sterebin G,2TBDMS,isomer #7 | C=C(/C=C/C1C(C)(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2C(C)(C)CCCC21C)C(O)CO[Si](C)(C)C(C)(C)C | 3360.5 | Semi standard non polar | 33892256 | Sterebin G,2TBDMS,isomer #8 | C=C(/C=C/C1C2(C)CCCC(C)(C)C2C(O[Si](C)(C)C(C)(C)C)C(O)C1(C)O[Si](C)(C)C(C)(C)C)C(O)CO | 3343.1 | Semi standard non polar | 33892256 | Sterebin G,2TBDMS,isomer #9 | C=C(/C=C/C1C2(C)CCCC(C)(C)C2C(O)C(O[Si](C)(C)C(C)(C)C)C1(C)O[Si](C)(C)C(C)(C)C)C(O)CO | 3351.5 | Semi standard non polar | 33892256 | Sterebin G,3TBDMS,isomer #1 | C=C(/C=C/C1C2(C)CCCC(C)(C)C2C(O[Si](C)(C)C(C)(C)C)C(O)C1(C)O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C | 3511.9 | Semi standard non polar | 33892256 | Sterebin G,3TBDMS,isomer #10 | C=C(/C=C/C1C2(C)CCCC(C)(C)C2C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1(C)O[Si](C)(C)C(C)(C)C)C(O)CO | 3570.2 | Semi standard non polar | 33892256 | Sterebin G,3TBDMS,isomer #2 | C=C(/C=C/C1C2(C)CCCC(C)(C)C2C(O)C(O[Si](C)(C)C(C)(C)C)C1(C)O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C | 3517.7 | Semi standard non polar | 33892256 | Sterebin G,3TBDMS,isomer #3 | C=C(/C=C/C1C2(C)CCCC(C)(C)C2C(O)C(O)C1(C)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3523.8 | Semi standard non polar | 33892256 | Sterebin G,3TBDMS,isomer #4 | C=C(/C=C/C1C(C)(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2C(C)(C)CCCC21C)C(CO)O[Si](C)(C)C(C)(C)C | 3512.4 | Semi standard non polar | 33892256 | Sterebin G,3TBDMS,isomer #5 | C=C(/C=C/C1C(C)(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2C(C)(C)CCCC21C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3507.2 | Semi standard non polar | 33892256 | Sterebin G,3TBDMS,isomer #6 | C=C(/C=C/C1C(C)(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2C(C)(C)CCCC21C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3515.4 | Semi standard non polar | 33892256 | Sterebin G,3TBDMS,isomer #7 | C=C(/C=C/C1C2(C)CCCC(C)(C)C2C(O[Si](C)(C)C(C)(C)C)C(O)C1(C)O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C | 3504.0 | Semi standard non polar | 33892256 | Sterebin G,3TBDMS,isomer #8 | C=C(/C=C/C1C2(C)CCCC(C)(C)C2C(O)C(O[Si](C)(C)C(C)(C)C)C1(C)O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C | 3517.8 | Semi standard non polar | 33892256 | Sterebin G,3TBDMS,isomer #9 | C=C(/C=C/C1C(C)(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2C(C)(C)CCCC21C)C(O)CO[Si](C)(C)C(C)(C)C | 3510.6 | Semi standard non polar | 33892256 | Sterebin G,4TBDMS,isomer #1 | C=C(/C=C/C1C2(C)CCCC(C)(C)C2C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1(C)O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C | 3723.2 | Semi standard non polar | 33892256 | Sterebin G,4TBDMS,isomer #2 | C=C(/C=C/C1C2(C)CCCC(C)(C)C2C(O[Si](C)(C)C(C)(C)C)C(O)C1(C)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3675.1 | Semi standard non polar | 33892256 | Sterebin G,4TBDMS,isomer #3 | C=C(/C=C/C1C2(C)CCCC(C)(C)C2C(O)C(O[Si](C)(C)C(C)(C)C)C1(C)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3686.2 | Semi standard non polar | 33892256 | Sterebin G,4TBDMS,isomer #4 | C=C(/C=C/C1C(C)(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2C(C)(C)CCCC21C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3666.9 | Semi standard non polar | 33892256 | Sterebin G,4TBDMS,isomer #5 | C=C(/C=C/C1C2(C)CCCC(C)(C)C2C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1(C)O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C | 3712.0 | Semi standard non polar | 33892256 |
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