Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 00:19:35 UTC |
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Update Date | 2022-03-07 02:56:01 UTC |
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HMDB ID | HMDB0038979 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside |
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Description | (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Based on a literature review very few articles have been published on (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside. |
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Structure | CC(C)C12OC1CC(C)=CC2OC1OC(CO)C(O)C(O)C1O InChI=1S/C16H26O7/c1-7(2)16-10(4-8(3)5-11(16)23-16)22-15-14(20)13(19)12(18)9(6-17)21-15/h4,7,9-15,17-20H,5-6H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C16H26O7 |
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Average Molecular Weight | 330.3734 |
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Monoisotopic Molecular Weight | 330.167853186 |
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IUPAC Name | 2-(hydroxymethyl)-6-{[4-methyl-1-(propan-2-yl)-7-oxabicyclo[4.1.0]hept-3-en-2-yl]oxy}oxane-3,4,5-triol |
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Traditional Name | 2-(hydroxymethyl)-6-({1-isopropyl-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-yl}oxy)oxane-3,4,5-triol |
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CAS Registry Number | 359875-79-9 |
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SMILES | CC(C)C12OC1CC(C)=CC2OC1OC(CO)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C16H26O7/c1-7(2)16-10(4-8(3)5-11(16)23-16)22-15-14(20)13(19)12(18)9(6-17)21-15/h4,7,9-15,17-20H,5-6H2,1-3H3 |
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InChI Key | BMTDVVBLRDGOJT-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. |
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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 | O-glycosyl compounds |
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Alternative Parents | |
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Substituents | - O-glycosyl compound
- Oxane
- Monosaccharide
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Ether
- Oxirane
- Dialkyl ether
- Acetal
- Hydrocarbon derivative
- Primary alcohol
- Alcohol
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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 | | 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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(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,1TMS,isomer #1 | CC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C2(C(C)C)OC2C1 | 2527.2 | Semi standard non polar | 33892256 | (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,1TMS,isomer #2 | CC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C2(C(C)C)OC2C1 | 2522.0 | Semi standard non polar | 33892256 | (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,1TMS,isomer #3 | CC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C2(C(C)C)OC2C1 | 2514.8 | Semi standard non polar | 33892256 | (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,1TMS,isomer #4 | CC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C2(C(C)C)OC2C1 | 2516.7 | Semi standard non polar | 33892256 | (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,2TMS,isomer #1 | CC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C2(C(C)C)OC2C1 | 2532.8 | Semi standard non polar | 33892256 | (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,2TMS,isomer #2 | CC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C2(C(C)C)OC2C1 | 2521.7 | Semi standard non polar | 33892256 | (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,2TMS,isomer #3 | CC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C2(C(C)C)OC2C1 | 2507.3 | Semi standard non polar | 33892256 | (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,2TMS,isomer #4 | CC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2(C(C)C)OC2C1 | 2540.5 | Semi standard non polar | 33892256 | (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,2TMS,isomer #5 | CC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2(C(C)C)OC2C1 | 2523.1 | Semi standard non polar | 33892256 | (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,2TMS,isomer #6 | CC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2(C(C)C)OC2C1 | 2522.9 | Semi standard non polar | 33892256 | (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,3TMS,isomer #1 | CC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2(C(C)C)OC2C1 | 2508.7 | Semi standard non polar | 33892256 | (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,3TMS,isomer #2 | CC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2(C(C)C)OC2C1 | 2488.4 | Semi standard non polar | 33892256 | (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,3TMS,isomer #3 | CC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2(C(C)C)OC2C1 | 2478.3 | Semi standard non polar | 33892256 | (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,3TMS,isomer #4 | CC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2(C(C)C)OC2C1 | 2494.7 | Semi standard non polar | 33892256 | (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,4TMS,isomer #1 | CC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2(C(C)C)OC2C1 | 2436.4 | Semi standard non polar | 33892256 | (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,1TBDMS,isomer #1 | CC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C2(C(C)C)OC2C1 | 2755.6 | Semi standard non polar | 33892256 | (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,1TBDMS,isomer #2 | CC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2(C(C)C)OC2C1 | 2752.9 | Semi standard non polar | 33892256 | (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,1TBDMS,isomer #3 | CC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2(C(C)C)OC2C1 | 2748.3 | Semi standard non polar | 33892256 | (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,1TBDMS,isomer #4 | CC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2(C(C)C)OC2C1 | 2752.4 | Semi standard non polar | 33892256 | (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,2TBDMS,isomer #1 | CC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2(C(C)C)OC2C1 | 2962.1 | Semi standard non polar | 33892256 | (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,2TBDMS,isomer #2 | CC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2(C(C)C)OC2C1 | 2962.4 | Semi standard non polar | 33892256 | (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,2TBDMS,isomer #3 | CC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2(C(C)C)OC2C1 | 2953.0 | Semi standard non polar | 33892256 | (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,2TBDMS,isomer #4 | CC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C2(C(C)C)OC2C1 | 2983.7 | Semi standard non polar | 33892256 | (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,2TBDMS,isomer #5 | CC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C2(C(C)C)OC2C1 | 2981.0 | Semi standard non polar | 33892256 | (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,2TBDMS,isomer #6 | CC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2(C(C)C)OC2C1 | 2974.5 | Semi standard non polar | 33892256 | (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,3TBDMS,isomer #1 | CC1=CC(OC2OC(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)C2O)C2(C(C)C)OC2C1 | 3164.5 | Semi standard non polar | 33892256 | (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,3TBDMS,isomer #2 | CC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C2(C(C)C)OC2C1 | 3170.7 | Semi standard non polar | 33892256 | (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,3TBDMS,isomer #3 | CC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2(C(C)C)OC2C1 | 3156.1 | Semi standard non polar | 33892256 | (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,3TBDMS,isomer #4 | CC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2(C(C)C)OC2C1 | 3180.3 | Semi standard non polar | 33892256 | (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,4TBDMS,isomer #1 | CC1=CC(OC2OC(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)C2O[Si](C)(C)C(C)(C)C)C2(C(C)C)OC2C1 | 3370.0 | 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 - (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside GC-MS (Non-derivatized) - 70eV, Positive | splash10-08mr-9342000000-ba096c5ac61c42e45599 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside GC-MS (4 TMS) - 70eV, Positive | splash10-0udi-5300149000-0cf56eea14676740e89e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside 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 - (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside 10V, Positive-QTOF | splash10-0159-0905000000-751d546c5c60901559c2 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside 20V, Positive-QTOF | splash10-014i-1900000000-a409108f5f2069b55062 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside 40V, Positive-QTOF | splash10-0uxr-3900000000-d5358514eb6b7d265618 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside 10V, Negative-QTOF | splash10-00or-2918000000-7e43da783cc2204f796e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside 20V, Negative-QTOF | splash10-014i-1901000000-b59e04a07d4ad09c7ffc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside 40V, Negative-QTOF | splash10-014i-4900000000-fd2f43f9cc5f6332b58f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside 10V, Positive-QTOF | splash10-00lr-0709000000-6972869a3e0bc28c7196 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside 20V, Positive-QTOF | splash10-001i-1649000000-83303a1f88a2cf7a1301 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside 40V, Positive-QTOF | splash10-0bu0-7942000000-5c70e05c81562f2bb86c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside 10V, Negative-QTOF | splash10-004i-0009000000-fa5cbf591b83a4bb3b84 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside 20V, Negative-QTOF | splash10-004i-4639000000-5e5dca32810d5b1b54f8 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside 40V, Negative-QTOF | splash10-05i0-5900000000-b11eaba8a244fb9f29d1 | 2021-09-25 | 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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Biological Properties |
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Cellular Locations | - Cytoplasm
- Extracellular
- Membrane
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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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Abnormal Concentrations |
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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 | FDB018465 |
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KNApSAcK ID | Not Available |
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Chemspider ID | Not Available |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 73099017 |
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PDB ID | Not Available |
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ChEBI ID | 175227 |
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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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