3,7-Bis(acetyloxy)-4,14,16,20-tetrahydroxy-4,9-epoxycevan-15-yl 2-methylbutanoate (Neogermitrine) (CHEM114450)
| Record Information | |||||||||
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| Version | 1.0 | ||||||||
| Creation Date | 2026-04-06 01:48:48 UTC | ||||||||
| Update Date | 2026-05-21 01:23:20 UTC | ||||||||
| Accession Number | CHEM114450 | ||||||||
| Identification | |||||||||
| Common Name | 3,7-Bis(acetyloxy)-4,14,16,20-tetrahydroxy-4,9-epoxycevan-15-yl 2-methylbutanoate (Neogermitrine) | ||||||||
| Class | Small Molecule | ||||||||
| Description | Not Available | ||||||||
| Contaminant Sources | Not Available | ||||||||
| Contaminant Type |
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| Chemical Structure |  | ||||||||
| Synonyms | Not Available | ||||||||
| Chemical Formula | C36H55NO11 | ||||||||
| Average Molecular Mass | 677.832 g/mol | ||||||||
| Monoisotopic Mass | 677.378 g/mol | ||||||||
| CAS Registry Number | 508-66-7 | ||||||||
| IUPAC Name | (3S,5xi,9xi,14xi)-3,7alpha-Bis(acetyloxy)-4alpha,14,16beta,20-tetrahydroxy-4,9-epoxycevan-15alpha-yl (2R)-2-methylbutanoate | ||||||||
| Traditional Name | Not Available | ||||||||
| SMILES | [H][C@@](C)(CC)C(=O)O[C@@]1([H])[C@]([H])(O)[C@@]2([H])[C@@]([H])(CN3C[C@@]([H])(C)CC[C@@]3([H])[C@@]2(C)O)[C@]2([H])CC34O[C@@]5(O)C([H])(C[C@@]([H])(OC(C)=O)[C@@]3([H])C12O)[C@]4(C)CC[C@]5([H])OC(C)=O | ||||||||
| InChI Identifier | InChI=1S/C36H55NO11/c1-8-18(3)31(41)47-30-28(40)27-21(16-37-15-17(2)9-10-25(37)33(27,7)42)22-14-34-29(35(22,30)43)23(45-19(4)38)13-24-32(34,6)12-11-26(46-20(5)39)36(24,44)48-34/h17-18,21-30,40,42-44H,8-16H2,1-7H3/t17-,18+,21-,22-,23+,24?,25-,26-,27+,28+,29+,30-,32-,33+,34?,35?,36-/m0/s1 | ||||||||
| InChI Key | ZRZLKBPAQMKVJY-XVLBHNOVSA-N | ||||||||
| Chemical Taxonomy | |||||||||
| Classification | Not classified | ||||||||
| Biological Properties | |||||||||
| Status | Detected and Not Quantified | ||||||||
| Origin | Not Available | ||||||||
| Cellular Locations | Not Available | ||||||||
| Biofluid Locations | Not Available | ||||||||
| Tissue Locations | Not Available | ||||||||
| Pathways | Not Available | ||||||||
| Applications | Not Available | ||||||||
| Biological Roles | Not Available | ||||||||
| Chemical Roles | Not Available | ||||||||
| Physical Properties | |||||||||
| State | Not Available | ||||||||
| Appearance | Not Available | ||||||||
| Experimental Properties |
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| Predicted Properties | Not Available | ||||||||
| Spectra | |||||||||
| Spectra |
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| Toxicity Profile | |||||||||
| Route of Exposure | Not Available | ||||||||
| Mechanism of Toxicity | Not Available | ||||||||
| Metabolism | Not Available | ||||||||
| Toxicity Values | Not Available | ||||||||
| Lethal Dose | Not Available | ||||||||
| Carcinogenicity (IARC Classification) | Not Available | ||||||||
| Uses/Sources | Not Available | ||||||||
| Minimum Risk Level | Not Available | ||||||||
| Health Effects | Not Available | ||||||||
| Symptoms | Not Available | ||||||||
| Treatment | Not Available | ||||||||
| Concentrations | |||||||||
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| External Links | |||||||||
| Identifiers | Not Available | ||||||||
| References | |||||||||
| Synthesis Reference | Not Available | ||||||||
| MSDS | Not Available | ||||||||
| General References | Not Available | ||||||||
