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 17:47:00 UTC |
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Update Date | 2022-03-07 02:53:12 UTC |
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HMDB ID | HMDB0031981 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Niazidin |
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Description | Niazidin is a glycoside that has been isolated from the fresh pods of Moringa oleifera (horseradish tree). Niazidin is found in fats and oils. |
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Structure | C[C@@H]1O[C@@H](OC2=CC=C(CNC(=S)OC#N)C=C2)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C15H18N2O6S/c1-8-11(18)12(19)13(20)14(22-8)23-10-4-2-9(3-5-10)6-17-15(24)21-7-16/h2-5,8,11-14,18-20H,6H2,1H3,(H,17,24)/t8-,11-,12+,13+,14-/m0/s1 |
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Synonyms | Value | Source |
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(e)-O-Cyano 4-(alpha-L-rhamnosyloxy)benzenethiocarbamate | HMDB | (e)-O-Cyano 4-(α-L-rhamnosyloxy)benzenethiocarbamate | HMDB | Niazidin | HMDB |
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Chemical Formula | C15H18N2O6S |
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Average Molecular Weight | 354.38 |
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Monoisotopic Molecular Weight | 354.088557482 |
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IUPAC Name | [(4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)methyl]carbamothioyl cyanate |
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Traditional Name | [(4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)methyl]carbamothioyl cyanate |
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CAS Registry Number | 198969-42-5 |
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SMILES | C[C@@H]1O[C@@H](OC2=CC=C(CNC(=S)OC#N)C=C2)[C@H](O)[C@H](O)[C@H]1O |
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InChI Identifier | InChI=1S/C15H18N2O6S/c1-8-11(18)12(19)13(20)14(22-8)23-10-4-2-9(3-5-10)6-17-15(24)21-7-16/h2-5,8,11-14,18-20H,6H2,1H3,(H,17,24)/t8-,11-,12+,13+,14-/m0/s1 |
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InChI Key | NYQKSLDPYVPTRT-CNJBRALLSA-N |
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Chemical Taxonomy |
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Classification | Not classified |
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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 | 2095 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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Niazidin,1TMS,isomer #1 | C[C@@H]1O[C@@H](OC2=CC=C(CNC(=S)OC#N)C=C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O | 2929.8 | Semi standard non polar | 33892256 | Niazidin,1TMS,isomer #2 | C[C@@H]1O[C@@H](OC2=CC=C(CNC(=S)OC#N)C=C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O | 2956.2 | Semi standard non polar | 33892256 | Niazidin,1TMS,isomer #3 | C[C@@H]1O[C@@H](OC2=CC=C(CNC(=S)OC#N)C=C2)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C | 2955.7 | Semi standard non polar | 33892256 | Niazidin,1TMS,isomer #4 | C[C@@H]1O[C@@H](OC2=CC=C(CN(C(=S)OC#N)[Si](C)(C)C)C=C2)[C@H](O)[C@H](O)[C@H]1O | 2873.7 | Semi standard non polar | 33892256 | Niazidin,2TMS,isomer #1 | C[C@@H]1O[C@@H](OC2=CC=C(CNC(=S)OC#N)C=C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O | 2884.8 | Semi standard non polar | 33892256 | Niazidin,2TMS,isomer #2 | C[C@@H]1O[C@@H](OC2=CC=C(CNC(=S)OC#N)C=C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C | 2904.3 | Semi standard non polar | 33892256 | Niazidin,2TMS,isomer #3 | C[C@@H]1O[C@@H](OC2=CC=C(CN(C(=S)OC#N)[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O | 2841.2 | Semi standard non polar | 33892256 | Niazidin,2TMS,isomer #4 | C[C@@H]1O[C@@H](OC2=CC=C(CNC(=S)OC#N)C=C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C | 2904.1 | Semi standard non polar | 33892256 | Niazidin,2TMS,isomer #5 | C[C@@H]1O[C@@H](OC2=CC=C(CN(C(=S)OC#N)[Si](C)(C)C)C=C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O | 2855.4 | Semi standard non polar | 33892256 | Niazidin,2TMS,isomer #6 | C[C@@H]1O[C@@H](OC2=CC=C(CN(C(=S)OC#N)[Si](C)(C)C)C=C2)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C | 2872.2 | Semi standard non polar | 33892256 | Niazidin,3TMS,isomer #1 | C[C@@H]1O[C@@H](OC2=CC=C(CNC(=S)OC#N)C=C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C | 2844.2 | Semi standard non polar | 33892256 | Niazidin,3TMS,isomer #2 | C[C@@H]1O[C@@H](OC2=CC=C(CN(C(=S)OC#N)[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O | 2835.0 | Semi standard non polar | 33892256 | Niazidin,3TMS,isomer #3 | C[C@@H]1O[C@@H](OC2=CC=C(CN(C(=S)OC#N)[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C | 2845.9 | Semi standard non polar | 33892256 | Niazidin,3TMS,isomer #4 | C[C@@H]1O[C@@H](OC2=CC=C(CN(C(=S)OC#N)[Si](C)(C)C)C=C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C | 2839.9 | Semi standard non polar | 33892256 | Niazidin,4TMS,isomer #1 | C[C@@H]1O[C@@H](OC2=CC=C(CN(C(=S)OC#N)[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C | 2816.4 | Semi standard non polar | 33892256 | Niazidin,4TMS,isomer #1 | C[C@@H]1O[C@@H](OC2=CC=C(CN(C(=S)OC#N)[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C | 2644.4 | Standard non polar | 33892256 | Niazidin,1TBDMS,isomer #1 | C[C@@H]1O[C@@H](OC2=CC=C(CNC(=S)OC#N)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O | 3149.8 | Semi standard non polar | 33892256 | Niazidin,1TBDMS,isomer #2 | C[C@@H]1O[C@@H](OC2=CC=C(CNC(=S)OC#N)C=C2)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O | 3159.6 | Semi standard non polar | 33892256 | Niazidin,1TBDMS,isomer #3 | C[C@@H]1O[C@@H](OC2=CC=C(CNC(=S)OC#N)C=C2)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C | 3175.8 | Semi standard non polar | 33892256 | Niazidin,1TBDMS,isomer #4 | C[C@@H]1O[C@@H](OC2=CC=C(CN(C(=S)OC#N)[Si](C)(C)C(C)(C)C)C=C2)[C@H](O)[C@H](O)[C@H]1O | 3183.1 | Semi standard non polar | 33892256 | Niazidin,2TBDMS,isomer #1 | C[C@@H]1O[C@@H](OC2=CC=C(CNC(=S)OC#N)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O | 3296.9 | Semi standard non polar | 33892256 | Niazidin,2TBDMS,isomer #2 | C[C@@H]1O[C@@H](OC2=CC=C(CNC(=S)OC#N)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C | 3300.8 | Semi standard non polar | 33892256 | Niazidin,2TBDMS,isomer #3 | C[C@@H]1O[C@@H](OC2=CC=C(CN(C(=S)OC#N)[Si](C)(C)C(C)(C)C)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O | 3333.1 | Semi standard non polar | 33892256 | Niazidin,2TBDMS,isomer #4 | C[C@@H]1O[C@@H](OC2=CC=C(CNC(=S)OC#N)C=C2)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C | 3303.4 | Semi standard non polar | 33892256 | Niazidin,2TBDMS,isomer #5 | C[C@@H]1O[C@@H](OC2=CC=C(CN(C(=S)OC#N)[Si](C)(C)C(C)(C)C)C=C2)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O | 3328.3 | Semi standard non polar | 33892256 | Niazidin,2TBDMS,isomer #6 | C[C@@H]1O[C@@H](OC2=CC=C(CN(C(=S)OC#N)[Si](C)(C)C(C)(C)C)C=C2)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C | 3356.6 | Semi standard non polar | 33892256 | Niazidin,3TBDMS,isomer #1 | C[C@@H]1O[C@@H](OC2=CC=C(CNC(=S)OC#N)C=C2)[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 | 3431.5 | Semi standard non polar | 33892256 | Niazidin,3TBDMS,isomer #2 | C[C@@H]1O[C@@H](OC2=CC=C(CN(C(=S)OC#N)[Si](C)(C)C(C)(C)C)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O | 3468.4 | Semi standard non polar | 33892256 | Niazidin,3TBDMS,isomer #3 | C[C@@H]1O[C@@H](OC2=CC=C(CN(C(=S)OC#N)[Si](C)(C)C(C)(C)C)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C | 3463.1 | Semi standard non polar | 33892256 | Niazidin,3TBDMS,isomer #4 | C[C@@H]1O[C@@H](OC2=CC=C(CN(C(=S)OC#N)[Si](C)(C)C(C)(C)C)C=C2)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C | 3458.6 | Semi standard non polar | 33892256 | Niazidin,4TBDMS,isomer #1 | C[C@@H]1O[C@@H](OC2=CC=C(CN(C(=S)OC#N)[Si](C)(C)C(C)(C)C)C=C2)[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 | 3599.0 | Semi standard non polar | 33892256 | Niazidin,4TBDMS,isomer #1 | C[C@@H]1O[C@@H](OC2=CC=C(CN(C(=S)OC#N)[Si](C)(C)C(C)(C)C)C=C2)[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 | 3258.6 | Standard non polar | 33892256 |
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