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 20:38:41 UTC |
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Update Date | 2022-03-07 02:54:34 UTC |
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HMDB ID | HMDB0035634 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Betulalbuside A |
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Description | Betulalbuside A belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review a significant number of articles have been published on Betulalbuside A. |
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Structure | C\C(COC1OC(CO)C(O)C(O)C1O)=C/CCC(C)(O)C=C InChI=1S/C16H28O7/c1-4-16(3,21)7-5-6-10(2)9-22-15-14(20)13(19)12(18)11(8-17)23-15/h4,6,11-15,17-21H,1,5,7-9H2,2-3H3/b10-6+ |
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Synonyms | Not Available |
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Chemical Formula | C16H28O7 |
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Average Molecular Weight | 332.3893 |
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Monoisotopic Molecular Weight | 332.18350325 |
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IUPAC Name | 2-{[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dien-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
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Traditional Name | 2-{[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dien-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
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CAS Registry Number | 64776-96-1 |
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SMILES | C\C(COC1OC(CO)C(O)C(O)C1O)=C/CCC(C)(O)C=C |
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InChI Identifier | InChI=1S/C16H28O7/c1-4-16(3,21)7-5-6-10(2)9-22-15-14(20)13(19)12(18)11(8-17)23-15/h4,6,11-15,17-21H,1,5,7-9H2,2-3H3/b10-6+ |
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InChI Key | WEHZDNHJZBEGME-UXBLZVDNSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acyl glycosides |
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Direct Parent | Fatty acyl glycosides of mono- and disaccharides |
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Alternative Parents | |
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Substituents | - Fatty acyl glycoside of mono- or disaccharide
- Alkyl glycoside
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Monoterpenoid
- Monocyclic monoterpenoid
- Oxane
- Monosaccharide
- Tertiary alcohol
- Secondary alcohol
- Polyol
- Oxacycle
- Acetal
- Organoheterocyclic compound
- Primary alcohol
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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 | Not Available |
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Role | Not Available |
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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 | 7235 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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Betulalbuside A,1TMS,isomer #1 | C=CC(C)(O)CC/C=C(\C)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O | 2613.4 | Semi standard non polar | 33892256 | Betulalbuside A,1TMS,isomer #2 | C=CC(C)(O)CC/C=C(\C)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O | 2569.5 | Semi standard non polar | 33892256 | Betulalbuside A,1TMS,isomer #3 | C=CC(C)(O)CC/C=C(\C)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O | 2561.9 | Semi standard non polar | 33892256 | Betulalbuside A,1TMS,isomer #4 | C=CC(C)(O)CC/C=C(\C)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C | 2569.7 | Semi standard non polar | 33892256 | Betulalbuside A,1TMS,isomer #5 | C=CC(C)(CC/C=C(\C)COC1OC(CO)C(O)C(O)C1O)O[Si](C)(C)C | 2652.8 | Semi standard non polar | 33892256 | Betulalbuside A,2TMS,isomer #1 | C=CC(C)(CC/C=C(\C)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C | 2663.0 | Semi standard non polar | 33892256 | Betulalbuside A,2TMS,isomer #10 | C=CC(C)(CC/C=C(\C)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C | 2653.0 | Semi standard non polar | 33892256 | Betulalbuside A,2TMS,isomer #2 | C=CC(C)(O)CC/C=C(\C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O | 2599.2 | Semi standard non polar | 33892256 | Betulalbuside A,2TMS,isomer #3 | C=CC(C)(O)CC/C=C(\C)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O | 2586.1 | Semi standard non polar | 33892256 | Betulalbuside A,2TMS,isomer #4 | C=CC(C)(O)CC/C=C(\C)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C | 2598.1 | Semi standard non polar | 33892256 | Betulalbuside A,2TMS,isomer #5 | C=CC(C)(CC/C=C(\C)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C | 2655.7 | Semi standard non polar | 33892256 | Betulalbuside A,2TMS,isomer #6 | C=CC(C)(O)CC/C=C(\C)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O | 2577.5 | Semi standard non polar | 33892256 | Betulalbuside A,2TMS,isomer #7 | C=CC(C)(O)CC/C=C(\C)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C | 2581.6 | Semi standard non polar | 33892256 | Betulalbuside A,2TMS,isomer #8 | C=CC(C)(CC/C=C(\C)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C | 2645.8 | Semi standard non polar | 33892256 | Betulalbuside A,2TMS,isomer #9 | C=CC(C)(O)CC/C=C(\C)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C | 2588.6 | Semi standard non polar | 33892256 | Betulalbuside A,3TMS,isomer #1 | C=CC(C)(CC/C=C(\C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C | 2644.3 | Semi standard non polar | 33892256 | Betulalbuside A,3TMS,isomer #10 | C=CC(C)(CC/C=C(\C)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C | 2639.8 | Semi standard non polar | 33892256 | Betulalbuside A,3TMS,isomer #2 | C=CC(C)(CC/C=C(\C)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C | 2625.5 | Semi standard non polar | 33892256 | Betulalbuside A,3TMS,isomer #3 | C=CC(C)(CC/C=C(\C)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C | 2636.1 | Semi standard non polar | 33892256 | Betulalbuside A,3TMS,isomer #4 | C=CC(C)(O)CC/C=C(\C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O | 2599.4 | Semi standard non polar | 33892256 | Betulalbuside A,3TMS,isomer #5 | C=CC(C)(O)CC/C=C(\C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C | 2611.1 | Semi standard non polar | 33892256 | Betulalbuside A,3TMS,isomer #6 | C=CC(C)(O)CC/C=C(\C)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C | 2593.5 | Semi standard non polar | 33892256 | Betulalbuside A,3TMS,isomer #7 | C=CC(C)(CC/C=C(\C)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C | 2636.9 | Semi standard non polar | 33892256 | Betulalbuside A,3TMS,isomer #8 | C=CC(C)(CC/C=C(\C)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C | 2639.1 | Semi standard non polar | 33892256 | Betulalbuside A,3TMS,isomer #9 | C=CC(C)(O)CC/C=C(\C)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C | 2589.3 | Semi standard non polar | 33892256 | Betulalbuside A,4TMS,isomer #1 | C=CC(C)(CC/C=C(\C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C | 2635.5 | Semi standard non polar | 33892256 | Betulalbuside A,4TMS,isomer #2 | C=CC(C)(CC/C=C(\C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C | 2669.4 | Semi standard non polar | 33892256 | Betulalbuside A,4TMS,isomer #3 | C=CC(C)(CC/C=C(\C)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C | 2623.9 | Semi standard non polar | 33892256 | Betulalbuside A,4TMS,isomer #4 | C=CC(C)(O)CC/C=C(\C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C | 2617.0 | Semi standard non polar | 33892256 | Betulalbuside A,4TMS,isomer #5 | C=CC(C)(CC/C=C(\C)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C | 2596.4 | Semi standard non polar | 33892256 | Betulalbuside A,5TMS,isomer #1 | C=CC(C)(CC/C=C(\C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C | 2681.5 | Semi standard non polar | 33892256 | Betulalbuside A,1TBDMS,isomer #1 | C=CC(C)(O)CC/C=C(\C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O | 2834.3 | Semi standard non polar | 33892256 | Betulalbuside A,1TBDMS,isomer #2 | C=CC(C)(O)CC/C=C(\C)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O | 2832.1 | Semi standard non polar | 33892256 | Betulalbuside A,1TBDMS,isomer #3 | C=CC(C)(O)CC/C=C(\C)COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O | 2819.1 | Semi standard non polar | 33892256 | Betulalbuside A,1TBDMS,isomer #4 | C=CC(C)(O)CC/C=C(\C)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C | 2831.3 | Semi standard non polar | 33892256 | Betulalbuside A,1TBDMS,isomer #5 | C=CC(C)(CC/C=C(\C)COC1OC(CO)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C | 2900.7 | Semi standard non polar | 33892256 | Betulalbuside A,2TBDMS,isomer #1 | C=CC(C)(CC/C=C(\C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C | 3106.5 | Semi standard non polar | 33892256 | Betulalbuside A,2TBDMS,isomer #10 | C=CC(C)(CC/C=C(\C)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3110.6 | Semi standard non polar | 33892256 | Betulalbuside A,2TBDMS,isomer #2 | C=CC(C)(O)CC/C=C(\C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O | 3024.1 | Semi standard non polar | 33892256 | Betulalbuside A,2TBDMS,isomer #3 | C=CC(C)(O)CC/C=C(\C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O | 3018.4 | Semi standard non polar | 33892256 | Betulalbuside A,2TBDMS,isomer #4 | C=CC(C)(O)CC/C=C(\C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C | 3014.5 | Semi standard non polar | 33892256 | Betulalbuside A,2TBDMS,isomer #5 | C=CC(C)(CC/C=C(\C)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C | 3122.3 | Semi standard non polar | 33892256 | Betulalbuside A,2TBDMS,isomer #6 | C=CC(C)(O)CC/C=C(\C)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O | 3018.5 | Semi standard non polar | 33892256 | Betulalbuside A,2TBDMS,isomer #7 | C=CC(C)(O)CC/C=C(\C)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C | 3018.5 | Semi standard non polar | 33892256 | Betulalbuside A,2TBDMS,isomer #8 | C=CC(C)(CC/C=C(\C)COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C | 3102.4 | Semi standard non polar | 33892256 | Betulalbuside A,2TBDMS,isomer #9 | C=CC(C)(O)CC/C=C(\C)COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | 3022.0 | Semi standard non polar | 33892256 | Betulalbuside A,3TBDMS,isomer #1 | C=CC(C)(CC/C=C(\C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C | 3303.9 | Semi standard non polar | 33892256 | Betulalbuside A,3TBDMS,isomer #10 | C=CC(C)(CC/C=C(\C)COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3313.7 | Semi standard non polar | 33892256 | Betulalbuside A,3TBDMS,isomer #2 | C=CC(C)(CC/C=C(\C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C | 3290.1 | Semi standard non polar | 33892256 | Betulalbuside A,3TBDMS,isomer #3 | C=CC(C)(CC/C=C(\C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3292.1 | Semi standard non polar | 33892256 | Betulalbuside A,3TBDMS,isomer #4 | C=CC(C)(O)CC/C=C(\C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O | 3214.6 | Semi standard non polar | 33892256 | Betulalbuside A,3TBDMS,isomer #5 | C=CC(C)(O)CC/C=C(\C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C | 3233.0 | Semi standard non polar | 33892256 | Betulalbuside A,3TBDMS,isomer #6 | C=CC(C)(O)CC/C=C(\C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | 3215.8 | Semi standard non polar | 33892256 | Betulalbuside A,3TBDMS,isomer #7 | C=CC(C)(CC/C=C(\C)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C | 3306.7 | Semi standard non polar | 33892256 | Betulalbuside A,3TBDMS,isomer #8 | C=CC(C)(CC/C=C(\C)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3305.4 | Semi standard non polar | 33892256 | Betulalbuside A,3TBDMS,isomer #9 | C=CC(C)(O)CC/C=C(\C)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | 3196.5 | Semi standard non polar | 33892256 | Betulalbuside A,4TBDMS,isomer #1 | C=CC(C)(CC/C=C(\C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C | 3513.0 | Semi standard non polar | 33892256 | Betulalbuside A,4TBDMS,isomer #2 | C=CC(C)(CC/C=C(\C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3537.5 | Semi standard non polar | 33892256 | Betulalbuside A,4TBDMS,isomer #3 | C=CC(C)(CC/C=C(\C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3507.2 | Semi standard non polar | 33892256 | Betulalbuside A,4TBDMS,isomer #4 | C=CC(C)(O)CC/C=C(\C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | 3422.6 | Semi standard non polar | 33892256 | Betulalbuside A,4TBDMS,isomer #5 | C=CC(C)(CC/C=C(\C)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3498.7 | Semi 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 - Betulalbuside A GC-MS (Non-derivatized) - 70eV, Positive | splash10-0ht9-9657000000-632bd33254bd10c8206a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Betulalbuside A GC-MS (5 TMS) - 70eV, Positive | splash10-004i-2120009000-2e2553223364c3f25719 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Betulalbuside A 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 - Betulalbuside A 10V, Positive-QTOF | splash10-0gc0-1928000000-a80dd7266993af607068 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Betulalbuside A 20V, Positive-QTOF | splash10-0udi-4911000000-9fdeb5bc7b86a378bfcb | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Betulalbuside A 40V, Positive-QTOF | splash10-0uy0-9410000000-fe6f0305c5257fc8e2ea | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Betulalbuside A 10V, Negative-QTOF | splash10-001i-1619000000-d18940f65f2fd3081a4d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Betulalbuside A 20V, Negative-QTOF | splash10-03di-3912000000-2ae80582cd2f1af8f520 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Betulalbuside A 40V, Negative-QTOF | splash10-05mo-9400000000-1a2339aa5b4faa9eefd4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Betulalbuside A 10V, Negative-QTOF | splash10-001i-0209000000-56677c1595054af02db4 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Betulalbuside A 20V, Negative-QTOF | splash10-004i-2539000000-19313c06f389169745c9 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Betulalbuside A 40V, Negative-QTOF | splash10-0aor-9400000000-7a7d68a1be7660e6d806 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Betulalbuside A 10V, Positive-QTOF | splash10-015i-1649000000-ab9231f37961f52fdefd | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Betulalbuside A 20V, Positive-QTOF | splash10-000i-2910000000-8588b837de790ae8f61b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Betulalbuside A 40V, Positive-QTOF | splash10-053r-9700000000-08df0b6f824b3b53746f | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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