Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-22 16:54:21 UTC |
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Update Date | 2021-09-22 16:54:21 UTC |
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HMDB ID | HMDB0301755 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Nuatigenin |
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Description | Nuatigenin belongs to furospirostanes and derivatives class of compounds. Those are heterocyclic steroids containing a furospirostane moiety, which a skeleton characterized by the presence of a 1,6-dioxaspiro[4.4]nonane ring system and an androstane moiety. Nuatigenin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Nuatigenin can be found in oat, which makes nuatigenin a potential biomarker for the consumption of this food product. |
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Structure | CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)(CO)O1 InChI=1S/C27H42O4/c1-16-23-22(30-27(16)12-11-24(2,15-28)31-27)14-21-19-6-5-17-13-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C27H42O4 |
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Average Molecular Weight | 430.62 |
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Monoisotopic Molecular Weight | 430.308309832 |
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IUPAC Name | 5-(hydroxymethyl)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-16'-ol |
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Traditional Name | 5-(hydroxymethyl)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-16'-ol |
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CAS Registry Number | 6811-35-4 |
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SMILES | CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)(CO)O1 |
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InChI Identifier | InChI=1S/C27H42O4/c1-16-23-22(30-27(16)12-11-24(2,15-28)31-27)14-21-19-6-5-17-13-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3 |
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InChI Key | NELZMZLNTYWIPD-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as furospirostanes and derivatives. These are heterocyclic steroids containing a furospirostane moiety, which a skeleton characterized by the presence of a 1,6-dioxaspiro[4.4]Nonane ring system and an androstane moiety. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Furospirostanes and derivatives |
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Direct Parent | Furospirostanes and derivatives |
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Alternative Parents | |
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Substituents | - Furospirostane-skeleton
- Triterpenoid
- Spirostane skeleton
- 3-hydroxy-delta-5-steroid
- 3-hydroxysteroid
- Hydroxysteroid
- Delta-5-steroid
- Ketal
- Cyclic alcohol
- Tetrahydrofuran
- Secondary alcohol
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Alcohol
- Organic oxygen compound
- Primary alcohol
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | |
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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 | 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 IndicesNot Available | Show more...
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