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 23:44:07 UTC |
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Update Date | 2022-03-07 02:55:45 UTC |
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HMDB ID | HMDB0038419 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Glucotropaeolin |
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Description | Glucotropeolin belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Outside of the human body, glucotropaeolin has been detected, but not quantified in, several different foods, such as white mustards, garden cress, horseradish, cabbages, and Brassicas. This could make glucotropaeolin a potential biomarker for the consumption of these foods. Glucotropaeolin is isolated from seeds of Tropaeolum majus (garden nasturtium), Lepidium sativum (garden cress), and other crucifers. |
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Structure | OC[C@H]1O[C@@H](S\C(CC2=CC=CC=C2)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/b15-10+/t9-,11-,12+,13-,14+/m1/s1 |
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Synonyms | Value | Source |
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Benzyl glucosinolate | HMDB | Benzylglucosinolate | HMDB | Glucotropeolin | HMDB | Tropaeolin | HMDB | Glucotropaeolin | MeSH |
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Chemical Formula | C14H19NO9S2 |
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Average Molecular Weight | 409.42 |
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Monoisotopic Molecular Weight | 409.050123544 |
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IUPAC Name | {[(E)-(2-phenyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene)amino]oxy}sulfonic acid |
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Traditional Name | [(E)-(2-phenyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene)amino]oxysulfonic acid |
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CAS Registry Number | 499-26-3 |
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SMILES | OC[C@H]1O[C@@H](S\C(CC2=CC=CC=C2)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O |
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InChI Identifier | InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/b15-10+/t9-,11-,12+,13-,14+/m1/s1 |
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InChI Key | QQGLQYQXUKHWPX-BXLHIMNRSA-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
- Monocyclic benzene moiety
- Oxane
- Benzenoid
- Monothioacetal
- Organic sulfuric acid or derivatives
- Secondary alcohol
- Sulfenyl compound
- Polyol
- Oxacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Primary alcohol
- Organic oxide
- Organosulfur compound
- Organonitrogen compound
- Alcohol
- Organopnictogen compound
- Organic nitrogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic 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 | 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 | | Show more...
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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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Glucotropaeolin,1TMS,isomer #1 | C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)[C@H](O)[C@@H](O)[C@@H]1O | 3153.6 | Semi standard non polar | 33892256 | Glucotropaeolin,1TMS,isomer #2 | C[Si](C)(C)O[C@H]1[C@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O | 3160.5 | Semi standard non polar | 33892256 | Glucotropaeolin,1TMS,isomer #3 | C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)O[C@H](CO)[C@H]1O | 3150.2 | Semi standard non polar | 33892256 | Glucotropaeolin,1TMS,isomer #4 | C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)[C@H](O)[C@H]1O | 3142.5 | Semi standard non polar | 33892256 | Glucotropaeolin,1TMS,isomer #5 | C[Si](C)(C)OS(=O)(=O)O/N=C(\CC1=CC=CC=C1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 3185.3 | Semi standard non polar | 33892256 | Glucotropaeolin,2TMS,isomer #1 | C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O | 3090.9 | Semi standard non polar | 33892256 | Glucotropaeolin,2TMS,isomer #10 | C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)[C@H](O)[C@H]1O | 3078.5 | Semi standard non polar | 33892256 | Glucotropaeolin,2TMS,isomer #2 | C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O | 3088.0 | Semi standard non polar | 33892256 | Glucotropaeolin,2TMS,isomer #3 | C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C | 3085.1 | Semi standard non polar | 33892256 | Glucotropaeolin,2TMS,isomer #4 | C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O | 3085.3 | Semi standard non polar | 33892256 | Glucotropaeolin,2TMS,isomer #5 | C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)O[C@@H]1CO | 3079.1 | Semi standard non polar | 33892256 | Glucotropaeolin,2TMS,isomer #6 | C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)O[C@H](CO)[C@H]1O | 3099.3 | Semi standard non polar | 33892256 | Glucotropaeolin,2TMS,isomer #7 | C[Si](C)(C)O[C@H]1[C@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O | 3105.7 | Semi standard non polar | 33892256 | Glucotropaeolin,2TMS,isomer #8 | C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)[C@H](O)[C@H]1O[Si](C)(C)C | 3086.5 | Semi standard non polar | 33892256 | Glucotropaeolin,2TMS,isomer #9 | C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)O[C@H](CO)[C@H]1O | 3097.4 | Semi standard non polar | 33892256 | Glucotropaeolin,3TMS,isomer #1 | C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O | 3085.8 | Semi standard non polar | 33892256 | Glucotropaeolin,3TMS,isomer #10 | C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C | 3063.9 | Semi standard non polar | 33892256 | Glucotropaeolin,3TMS,isomer #2 | C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C | 3076.5 | Semi standard non polar | 33892256 | Glucotropaeolin,3TMS,isomer #3 | C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O | 3065.4 | Semi standard non polar | 33892256 | Glucotropaeolin,3TMS,isomer #4 | C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C | 3097.8 | Semi standard non polar | 33892256 | Glucotropaeolin,3TMS,isomer #5 | C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O | 3072.6 | Semi standard non polar | 33892256 | Glucotropaeolin,3TMS,isomer #6 | C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C | 3057.1 | Semi standard non polar | 33892256 | Glucotropaeolin,3TMS,isomer #7 | C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)O[C@H](CO)[C@H]1O[Si](C)(C)C | 3093.8 | Semi standard non polar | 33892256 | Glucotropaeolin,3TMS,isomer #8 | C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)O[C@@H]1CO | 3058.3 | Semi standard non polar | 33892256 | Glucotropaeolin,3TMS,isomer #9 | C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)O[C@H](CO)[C@H]1O | 3073.7 | Semi standard non polar | 33892256 | Glucotropaeolin,4TMS,isomer #1 | C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C | 3095.6 | Semi standard non polar | 33892256 | Glucotropaeolin,4TMS,isomer #2 | C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O | 3069.9 | Semi standard non polar | 33892256 | Glucotropaeolin,4TMS,isomer #3 | C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C | 3060.5 | Semi standard non polar | 33892256 | Glucotropaeolin,4TMS,isomer #4 | C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C | 3076.5 | Semi standard non polar | 33892256 | Glucotropaeolin,4TMS,isomer #5 | C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)O[C@H](CO)[C@H]1O[Si](C)(C)C | 3069.1 | Semi standard non polar | 33892256 | Glucotropaeolin,5TMS,isomer #1 | C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C | 3076.1 | Semi standard non polar | 33892256 | Glucotropaeolin,5TMS,isomer #1 | C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C | 3481.8 | Standard non polar | 33892256 | Glucotropaeolin,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)[C@H](O)[C@@H](O)[C@@H]1O | 3388.9 | Semi standard non polar | 33892256 | Glucotropaeolin,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)O[C@H]1[C@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O | 3392.6 | Semi standard non polar | 33892256 | Glucotropaeolin,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)O[C@H](CO)[C@H]1O | 3386.2 | Semi standard non polar | 33892256 | Glucotropaeolin,1TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)[C@H](O)[C@H]1O | 3372.9 | Semi standard non polar | 33892256 | Glucotropaeolin,1TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OS(=O)(=O)O/N=C(\CC1=CC=CC=C1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 3413.6 | Semi standard non polar | 33892256 | Glucotropaeolin,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O | 3523.2 | Semi standard non polar | 33892256 | Glucotropaeolin,2TBDMS,isomer #10 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O | 3517.9 | Semi standard non polar | 33892256 | Glucotropaeolin,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O | 3522.1 | Semi standard non polar | 33892256 | Glucotropaeolin,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C | 3507.9 | Semi standard non polar | 33892256 | Glucotropaeolin,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O | 3540.4 | Semi standard non polar | 33892256 | Glucotropaeolin,2TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)O[C@@H]1CO | 3492.8 | Semi standard non polar | 33892256 | Glucotropaeolin,2TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)O[C@H](CO)[C@H]1O | 3521.4 | Semi standard non polar | 33892256 | Glucotropaeolin,2TBDMS,isomer #7 | CC(C)(C)[Si](C)(C)O[C@H]1[C@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O | 3546.0 | Semi standard non polar | 33892256 | Glucotropaeolin,2TBDMS,isomer #8 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C | 3502.6 | Semi standard non polar | 33892256 | Glucotropaeolin,2TBDMS,isomer #9 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H]1O | 3537.7 | Semi standard non polar | 33892256 | Glucotropaeolin,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O | 3646.3 | Semi standard non polar | 33892256 | Glucotropaeolin,3TBDMS,isomer #10 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C | 3639.9 | Semi standard non polar | 33892256 | Glucotropaeolin,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C | 3620.9 | Semi standard non polar | 33892256 | Glucotropaeolin,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O | 3683.5 | Semi standard non polar | 33892256 | Glucotropaeolin,3TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C | 3649.3 | Semi standard non polar | 33892256 | Glucotropaeolin,3TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O | 3672.9 | Semi standard non polar | 33892256 | Glucotropaeolin,3TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C | 3665.8 | Semi standard non polar | 33892256 | Glucotropaeolin,3TBDMS,isomer #7 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)O[C@H](CO)[C@H]1O[Si](C)(C)C(C)(C)C | 3628.0 | Semi standard non polar | 33892256 | Glucotropaeolin,3TBDMS,isomer #8 | CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[C@@H]1CO | 3634.2 | Semi standard non polar | 33892256 | Glucotropaeolin,3TBDMS,isomer #9 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H]1O | 3651.5 | Semi standard non polar | 33892256 | Glucotropaeolin,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C | 3772.7 | Semi standard non polar | 33892256 | Glucotropaeolin,4TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O | 3802.1 | Semi standard non polar | 33892256 | Glucotropaeolin,4TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C | 3782.2 | Semi standard non polar | 33892256 | Glucotropaeolin,4TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C | 3799.0 | Semi standard non polar | 33892256 | Glucotropaeolin,4TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](S/C(CC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H]1O[Si](C)(C)C(C)(C)C | 3765.6 | Semi standard non polar | 33892256 |
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Spectra |
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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 - Glucotropaeolin 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 - Glucotropaeolin 10V, Positive-QTOF | splash10-03di-0001900000-adc44fe10a1a294c120e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glucotropaeolin 20V, Positive-QTOF | splash10-03dl-0229500000-3942a649a42acdfe1799 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glucotropaeolin 40V, Positive-QTOF | splash10-00kf-6931000000-d797884b687eeca9827f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glucotropaeolin 10V, Negative-QTOF | splash10-0a4i-0200900000-58fe39d26b0e9b56c754 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glucotropaeolin 20V, Negative-QTOF | splash10-08g1-3985300000-a0a9dc46822b16e6fe12 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glucotropaeolin 40V, Negative-QTOF | splash10-03di-4910000000-ae041d07a06fec99f1c7 | 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) | 2021-09-24 | Wishart Lab | View Spectrum | 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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 |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB017777 |
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KNApSAcK ID | C00007346 |
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Chemspider ID | 7827528 |
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KEGG Compound ID | C02153 |
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BioCyc ID | GLUCOTROPEOLIN |
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BiGG ID | Not Available |
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Wikipedia Link | Glucotropaeolin |
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METLIN ID | Not Available |
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PubChem Compound | 9548605 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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