| Identification |
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| Common Name | Anabsin |
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| Class | Small Molecule |
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| Description | Anabsin is found in alcoholic beverages. Anabsin is a constituent of Artemisia absinthium (wormwood). |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C30H40O7 |
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| Average Molecular Mass | 512.634 g/mol |
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| Monoisotopic Mass | 512.277 g/mol |
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| CAS Registry Number | 72542-39-3 |
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| IUPAC Name | (2R,5S,8S,9S,12S,13R,14R,15S,16R,17S,19R,22S,23S,26S,27R)-12,16-dihydroxy-3,8,12,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.0¹,¹⁷.0²,¹⁴.0⁴,¹³.0⁵,⁹.0¹⁹,²⁷.0²²,²⁶]heptacos-3-ene-7,24-dione |
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| Traditional Name | (2R,5S,8S,9S,12S,13R,14R,15S,16R,17S,19R,22S,23S,26S,27R)-12,16-dihydroxy-3,8,12,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.0¹,¹⁷.0²,¹⁴.0⁴,¹³.0⁵,⁹.0¹⁹,²⁷.0²²,²⁶]heptacos-3-ene-7,24-dione |
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| SMILES | [H][C@]12C[C@@](C)(O)C[C@H]3[C@H](C)C(=O)O[C@@H]3C1=C(C)[C@@]1([H])[C@]2([H])[C@@]2([H])[C@H](O)[C@@]3(C)O[C@@]4(C)CC[C@H]5[C@H](C)C(=O)O[C@@H]5C13[C@@]24[H] |
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| InChI Identifier | InChI=1S/C30H40O7/c1-11-14-7-8-28(5)22-19-18-16-10-27(4,34)9-15-12(2)25(32)35-21(15)17(16)13(3)20(18)30(22,24(14)36-26(11)33)29(6,37-28)23(19)31/h11-12,14-16,18-24,31,34H,7-10H2,1-6H3/t11-,12-,14-,15-,16-,18-,19+,20-,21-,22-,23-,24-,27-,28-,29+,30?/m0/s1 |
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| InChI Key | ISHUGAFOZRITCZ-VYRXGUTMSA-N |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-014j-0013900000-7ffa92660086a215a341 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-01oy-1001079000-172ba852ee025ebc8d4a | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS ("Anabsin,1TMS,#1" TMS) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01ot-0000930000-4581653e04cd8ab94213 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00tk-0000900000-758c6b49482a2731fe3d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gb9-2032900000-8a09e5eb96eab9ceb3f8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03xr-0000890000-d75e001acd1d21e09026 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-02tc-0000920000-812e843c652a6cfbf480 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0h91-3001900000-fb1dc022cff29494b3e7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0000090000-c70f3135f614c244e1c7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0000090000-0f464e2af1d28348dfd2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-08fu-2000930000-ccdf9ff1c73be2a84264 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0000190000-cd6f0688015ce67ab60e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03dj-0000950000-51c2eac3a17325f2243d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-1111950000-f7f62c21c42aadbd3cae | Spectrum |
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