Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 13:44:01 UTC |
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Update Date | 2021-09-26 23:08:24 UTC |
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HMDB ID | HMDB0254423 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Melengestrol acetate |
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Description | Melengestrol acetate belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. Based on a literature review a significant number of articles have been published on Melengestrol acetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Melengestrol acetate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Melengestrol acetate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CC(=O)OC1(C(C)=O)C(=C)CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC12C InChI=1S/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h11,13,19-20,22H,2,7-10,12H2,1,3-6H3 |
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Synonyms | Value | Source |
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Melengestrol acetic acid | Generator |
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Chemical Formula | C25H32O4 |
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Average Molecular Weight | 396.527 |
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Monoisotopic Molecular Weight | 396.23005951 |
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IUPAC Name | 14-acetyl-2,8,15-trimethyl-13-methylidene-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-14-yl acetate |
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Traditional Name | 14-acetyl-2,8,15-trimethyl-13-methylidene-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-14-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC1(C(C)=O)C(=C)CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC12C |
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InChI Identifier | InChI=1S/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h11,13,19-20,22H,2,7-10,12H2,1,3-6H3 |
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InChI Key | UDKABVSQKJNZBH-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane 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 | Pregnane steroids |
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Direct Parent | Gluco/mineralocorticoids, progestogins and derivatives |
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Alternative Parents | |
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Substituents | - Progestogin-skeleton
- 20-oxosteroid
- Steroid ester
- 3-oxosteroid
- Oxosteroid
- Cyclohexenone
- Alpha-acyloxy ketone
- Ketone
- Carboxylic acid ester
- Cyclic ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- Organic oxide
- Carbonyl group
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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 | 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 | |
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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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Melengestrol acetate,1TMS,isomer #1 | C=C1CC2C3C=C(C)C4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC2(C)C1(OC(C)=O)C(C)=O | 3034.4 | Semi standard non polar | 33892256 | Melengestrol acetate,1TMS,isomer #1 | C=C1CC2C3C=C(C)C4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC2(C)C1(OC(C)=O)C(C)=O | 2914.0 | Standard non polar | 33892256 | Melengestrol acetate,1TMS,isomer #1 | C=C1CC2C3C=C(C)C4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC2(C)C1(OC(C)=O)C(C)=O | 3662.4 | Standard polar | 33892256 | Melengestrol acetate,1TMS,isomer #2 | C=C1CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC2(C)C1(OC(C)=O)C(=C)O[Si](C)(C)C | 3051.5 | Semi standard non polar | 33892256 | Melengestrol acetate,1TMS,isomer #2 | C=C1CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC2(C)C1(OC(C)=O)C(=C)O[Si](C)(C)C | 2927.3 | Standard non polar | 33892256 | Melengestrol acetate,1TMS,isomer #2 | C=C1CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC2(C)C1(OC(C)=O)C(=C)O[Si](C)(C)C | 3770.4 | Standard polar | 33892256 | Melengestrol acetate,2TMS,isomer #1 | C=C1CC2C3C=C(C)C4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC2(C)C1(OC(C)=O)C(=C)O[Si](C)(C)C | 3037.3 | Semi standard non polar | 33892256 | Melengestrol acetate,2TMS,isomer #1 | C=C1CC2C3C=C(C)C4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC2(C)C1(OC(C)=O)C(=C)O[Si](C)(C)C | 2992.3 | Standard non polar | 33892256 | Melengestrol acetate,2TMS,isomer #1 | C=C1CC2C3C=C(C)C4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC2(C)C1(OC(C)=O)C(=C)O[Si](C)(C)C | 3754.7 | Standard polar | 33892256 | Melengestrol acetate,1TBDMS,isomer #1 | C=C1CC2C3C=C(C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC2(C)C1(OC(C)=O)C(C)=O | 3281.4 | Semi standard non polar | 33892256 | Melengestrol acetate,1TBDMS,isomer #1 | C=C1CC2C3C=C(C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC2(C)C1(OC(C)=O)C(C)=O | 3127.0 | Standard non polar | 33892256 | Melengestrol acetate,1TBDMS,isomer #1 | C=C1CC2C3C=C(C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC2(C)C1(OC(C)=O)C(C)=O | 3787.9 | Standard polar | 33892256 | Melengestrol acetate,1TBDMS,isomer #2 | C=C1CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC2(C)C1(OC(C)=O)C(=C)O[Si](C)(C)C(C)(C)C | 3301.1 | Semi standard non polar | 33892256 | Melengestrol acetate,1TBDMS,isomer #2 | C=C1CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC2(C)C1(OC(C)=O)C(=C)O[Si](C)(C)C(C)(C)C | 3168.7 | Standard non polar | 33892256 | Melengestrol acetate,1TBDMS,isomer #2 | C=C1CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC2(C)C1(OC(C)=O)C(=C)O[Si](C)(C)C(C)(C)C | 3897.8 | Standard polar | 33892256 | Melengestrol acetate,2TBDMS,isomer #1 | C=C1CC2C3C=C(C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC2(C)C1(OC(C)=O)C(=C)O[Si](C)(C)C(C)(C)C | 3541.1 | Semi standard non polar | 33892256 | Melengestrol acetate,2TBDMS,isomer #1 | C=C1CC2C3C=C(C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC2(C)C1(OC(C)=O)C(=C)O[Si](C)(C)C(C)(C)C | 3401.7 | Standard non polar | 33892256 | Melengestrol acetate,2TBDMS,isomer #1 | C=C1CC2C3C=C(C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC2(C)C1(OC(C)=O)C(=C)O[Si](C)(C)C(C)(C)C | 3936.9 | Standard polar | 33892256 |
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