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 23:43:33 UTC |
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Update Date | 2022-03-07 02:55:45 UTC |
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HMDB ID | HMDB0038410 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Glucohesperalin |
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Description | Glucohesperalin belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Glucohesperalin has been detected, but not quantified in, fats and oils and wasabis (Wasabia japonica). This could make glucohesperalin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Glucohesperalin. |
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Structure | CS(=O)CCCCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O InChI=1S/C14H27NO10S3/c1-27(20)7-5-3-2-4-6-10(15-25-28(21,22)23)26-14-13(19)12(18)11(17)9(8-16)24-14/h9,11-14,16-19H,2-8H2,1H3,(H,21,22,23)/b15-10+ |
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Synonyms | Value | Source |
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6-(Methylsulfinyl)hexyl glucosinolate | HMDB | 6-Methylsulfinylhexyl glucosinolate | HMDB | Glucohesperin | HMDB | {[(e)-(7-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene)amino]oxy}sulfonate | Generator | {[(e)-(7-methanesulphinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}heptylidene)amino]oxy}sulphonate | Generator | {[(e)-(7-methanesulphinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}heptylidene)amino]oxy}sulphonic acid | Generator |
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Chemical Formula | C14H27NO10S3 |
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Average Molecular Weight | 465.56 |
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Monoisotopic Molecular Weight | 465.079708159 |
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IUPAC Name | {[(E)-(7-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene)amino]oxy}sulfonic acid |
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Traditional Name | [(E)-(7-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene)amino]oxysulfonic acid |
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CAS Registry Number | 33049-17-1 |
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SMILES | CS(=O)CCCCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O |
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InChI Identifier | InChI=1S/C14H27NO10S3/c1-27(20)7-5-3-2-4-6-10(15-25-28(21,22)23)26-14-13(19)12(18)11(17)9(8-16)24-14/h9,11-14,16-19H,2-8H2,1H3,(H,21,22,23)/b15-10+ |
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InChI Key | OOGAQHVYHLPICD-XNTDXEJSSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | Alkylglucosinolates |
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Alternative Parents | |
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Substituents | - Alkylglucosinolate
- Glycosyl compound
- S-glycosyl compound
- Oxane
- Monothioacetal
- Organic sulfuric acid or derivatives
- Secondary alcohol
- Sulfoxide
- Sulfinyl compound
- Oxacycle
- Polyol
- Sulfenyl compound
- Organoheterocyclic compound
- Alcohol
- Primary alcohol
- Hydrocarbon derivative
- Organosulfur compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Organic nitrogen 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 | |
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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 | 1000000 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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Glucohesperalin,1TMS,isomer #1 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O | 3648.8 | Semi standard non polar | 33892256 | Glucohesperalin,1TMS,isomer #2 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O | 3624.1 | Semi standard non polar | 33892256 | Glucohesperalin,1TMS,isomer #3 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O | 3622.7 | Semi standard non polar | 33892256 | Glucohesperalin,1TMS,isomer #4 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C | 3634.4 | Semi standard non polar | 33892256 | Glucohesperalin,1TMS,isomer #5 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O)C1O | 3698.2 | Semi standard non polar | 33892256 | Glucohesperalin,2TMS,isomer #1 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O | 3558.1 | Semi standard non polar | 33892256 | Glucohesperalin,2TMS,isomer #10 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C | 3594.9 | Semi standard non polar | 33892256 | Glucohesperalin,2TMS,isomer #2 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O | 3557.9 | Semi standard non polar | 33892256 | Glucohesperalin,2TMS,isomer #3 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C | 3552.4 | Semi standard non polar | 33892256 | Glucohesperalin,2TMS,isomer #4 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O | 3596.5 | Semi standard non polar | 33892256 | Glucohesperalin,2TMS,isomer #5 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O | 3576.6 | Semi standard non polar | 33892256 | Glucohesperalin,2TMS,isomer #6 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C | 3570.1 | Semi standard non polar | 33892256 | Glucohesperalin,2TMS,isomer #7 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O | 3587.9 | Semi standard non polar | 33892256 | Glucohesperalin,2TMS,isomer #8 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C | 3567.6 | Semi standard non polar | 33892256 | Glucohesperalin,2TMS,isomer #9 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O | 3578.4 | Semi standard non polar | 33892256 | Glucohesperalin,3TMS,isomer #1 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O | 3495.5 | Semi standard non polar | 33892256 | Glucohesperalin,3TMS,isomer #10 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C | 3498.0 | Semi standard non polar | 33892256 | Glucohesperalin,3TMS,isomer #2 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C | 3482.7 | Semi standard non polar | 33892256 | Glucohesperalin,3TMS,isomer #3 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O | 3497.6 | Semi standard non polar | 33892256 | Glucohesperalin,3TMS,isomer #4 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C | 3493.1 | Semi standard non polar | 33892256 | Glucohesperalin,3TMS,isomer #5 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O | 3516.1 | Semi standard non polar | 33892256 | Glucohesperalin,3TMS,isomer #6 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C | 3494.0 | Semi standard non polar | 33892256 | Glucohesperalin,3TMS,isomer #7 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C | 3501.1 | Semi standard non polar | 33892256 | Glucohesperalin,3TMS,isomer #8 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O | 3510.3 | Semi standard non polar | 33892256 | Glucohesperalin,3TMS,isomer #9 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C | 3506.6 | Semi standard non polar | 33892256 | Glucohesperalin,4TMS,isomer #1 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C | 3427.3 | Semi standard non polar | 33892256 | Glucohesperalin,4TMS,isomer #2 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O | 3451.9 | Semi standard non polar | 33892256 | Glucohesperalin,4TMS,isomer #3 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C | 3438.4 | Semi standard non polar | 33892256 | Glucohesperalin,4TMS,isomer #4 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C | 3450.6 | Semi standard non polar | 33892256 | Glucohesperalin,4TMS,isomer #5 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C | 3436.6 | Semi standard non polar | 33892256 | Glucohesperalin,5TMS,isomer #1 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C | 3376.9 | Semi standard non polar | 33892256 | Glucohesperalin,5TMS,isomer #1 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C | 4506.5 | Standard non polar | 33892256 | Glucohesperalin,1TBDMS,isomer #1 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O | 3882.4 | Semi standard non polar | 33892256 | Glucohesperalin,1TBDMS,isomer #2 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O | 3862.1 | Semi standard non polar | 33892256 | Glucohesperalin,1TBDMS,isomer #3 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O | 3865.7 | Semi standard non polar | 33892256 | Glucohesperalin,1TBDMS,isomer #4 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C | 3877.1 | Semi standard non polar | 33892256 | Glucohesperalin,1TBDMS,isomer #5 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O)C1O | 3929.0 | Semi standard non polar | 33892256 | Glucohesperalin,2TBDMS,isomer #1 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O | 3956.9 | Semi standard non polar | 33892256 | Glucohesperalin,2TBDMS,isomer #10 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C | 4002.3 | Semi standard non polar | 33892256 | Glucohesperalin,2TBDMS,isomer #2 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O | 3979.0 | Semi standard non polar | 33892256 | Glucohesperalin,2TBDMS,isomer #3 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C | 3949.8 | Semi standard non polar | 33892256 | Glucohesperalin,2TBDMS,isomer #4 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O | 3999.2 | Semi standard non polar | 33892256 | Glucohesperalin,2TBDMS,isomer #5 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O | 3990.8 | Semi standard non polar | 33892256 | Glucohesperalin,2TBDMS,isomer #6 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C | 3984.8 | Semi standard non polar | 33892256 | Glucohesperalin,2TBDMS,isomer #7 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O | 3999.6 | Semi standard non polar | 33892256 | Glucohesperalin,2TBDMS,isomer #8 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | 3982.5 | Semi standard non polar | 33892256 | Glucohesperalin,2TBDMS,isomer #9 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O | 4005.5 | Semi standard non polar | 33892256 | Glucohesperalin,3TBDMS,isomer #1 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(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 | 4108.1 | Semi standard non polar | 33892256 | Glucohesperalin,3TBDMS,isomer #10 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | 4102.2 | Semi standard non polar | 33892256 | Glucohesperalin,3TBDMS,isomer #2 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(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 | 4082.4 | Semi standard non polar | 33892256 | Glucohesperalin,3TBDMS,isomer #3 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O | 4096.4 | Semi standard non polar | 33892256 | Glucohesperalin,3TBDMS,isomer #4 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(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 | 4095.2 | Semi standard non polar | 33892256 | Glucohesperalin,3TBDMS,isomer #5 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O | 4123.8 | Semi standard non polar | 33892256 | Glucohesperalin,3TBDMS,isomer #6 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C | 4082.9 | Semi standard non polar | 33892256 | Glucohesperalin,3TBDMS,isomer #7 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(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 | 4098.3 | Semi standard non polar | 33892256 | Glucohesperalin,3TBDMS,isomer #8 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O | 4118.0 | Semi standard non polar | 33892256 | Glucohesperalin,3TBDMS,isomer #9 | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C | 4112.2 | 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 - Glucohesperalin GC-MS (Non-derivatized) - 70eV, Positive | splash10-0udj-9702600000-0a7bd66ccff2a6fdfd49 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Glucohesperalin GC-MS (3 TMS) - 70eV, Positive | splash10-014i-5584219000-e5d01896bdbccccb9620 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Glucohesperalin 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 - Glucohesperalin 10V, Positive-QTOF | splash10-0002-0814900000-a787a820d9c344b09fe1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glucohesperalin 20V, Positive-QTOF | splash10-114r-0849000000-cfed2c8f64a9f3598933 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glucohesperalin 40V, Positive-QTOF | splash10-0a4v-9320000000-f7984fdc55b1b9cbb218 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glucohesperalin 10V, Negative-QTOF | splash10-0ik9-9125100000-23d13447e9008804c079 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glucohesperalin 20V, Negative-QTOF | splash10-03di-9100000000-561fdf7a0251d592b372 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glucohesperalin 40V, Negative-QTOF | splash10-03di-9510000000-7f9c955b2f0cb4b7f8d8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glucohesperalin 10V, Positive-QTOF | splash10-014i-0000900000-9bec2ca8b1a60790af05 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glucohesperalin 20V, Positive-QTOF | splash10-0udi-2026900000-fe1308b694217f581a4a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glucohesperalin 40V, Positive-QTOF | splash10-0hi6-2079000000-37933342635a2ea626d0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glucohesperalin 10V, Negative-QTOF | splash10-03di-5000900000-49ffb759be68b70ad9d4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glucohesperalin 20V, Negative-QTOF | splash10-0w2i-9128700000-7e2fc453da6ddc83f986 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glucohesperalin 40V, Negative-QTOF | splash10-01px-9340000000-5c5553c8095d68c8bef1 | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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