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 20:01:02 UTC |
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Update Date | 2022-03-07 02:54:21 UTC |
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HMDB ID | HMDB0035073 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Deacetylnomilinic acid |
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Description | Deacetylnomilinic acid belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. Based on a literature review a significant number of articles have been published on Deacetylnomilinic acid. |
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Structure | CC(C)(O)C1CC(=O)C2(C)C(CCC3(C)C(OC(=O)C4OC234)C2=COC=C2)C1(C)C(O)CC(O)=O InChI=1S/C26H34O9/c1-22(2,32)15-10-17(28)25(5)14(24(15,4)16(27)11-18(29)30)6-8-23(3)19(13-7-9-33-12-13)34-21(31)20-26(23,25)35-20/h7,9,12,14-16,19-20,27,32H,6,8,10-11H2,1-5H3,(H,29,30) |
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Synonyms | Value | Source |
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Deacetylnomilinate | Generator | 3-[11-(Furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]-3-hydroxypropanoate | HMDB |
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Chemical Formula | C26H34O9 |
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Average Molecular Weight | 490.5428 |
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Monoisotopic Molecular Weight | 490.220282686 |
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IUPAC Name | 3-[11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]-3-hydroxypropanoic acid |
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Traditional Name | 3-[11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]-3-hydroxypropanoic acid |
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CAS Registry Number | 35930-21-3 |
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SMILES | CC(C)(O)C1CC(=O)C2(C)C(CCC3(C)C(OC(=O)C4OC234)C2=COC=C2)C1(C)C(O)CC(O)=O |
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InChI Identifier | InChI=1S/C26H34O9/c1-22(2,32)15-10-17(28)25(5)14(24(15,4)16(27)11-18(29)30)6-8-23(3)19(13-7-9-33-12-13)34-21(31)20-26(23,25)35-20/h7,9,12,14-16,19-20,27,32H,6,8,10-11H2,1-5H3,(H,29,30) |
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InChI Key | OZOFRBKHLATMMU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. |
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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 | Steroid lactones |
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Direct Parent | Steroid lactones |
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Alternative Parents | |
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Substituents | - Steroid lactone
- Steroid acid
- 11-oxosteroid
- Oxosteroid
- 15-hydroxysteroid
- 2-oxosteroid
- Hydroxysteroid
- 17-hydroxysteroid
- Naphthopyran
- Naphthalene
- Carbocyclic fatty acid
- Hydroxy fatty acid
- Dioxepane
- 1,4-dioxepane
- Delta valerolactone
- Beta-hydroxy acid
- Delta_valerolactone
- Fatty acyl
- Dicarboxylic acid or derivatives
- Hydroxy acid
- Oxane
- Pyran
- Tertiary alcohol
- Heteroaromatic compound
- Furan
- Carboxylic acid ester
- Secondary alcohol
- Lactone
- Ketone
- Oxirane
- Organoheterocyclic compound
- Dialkyl ether
- Oxacycle
- Carboxylic acid
- Carboxylic acid derivative
- Ether
- Alcohol
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 | |
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Role | |
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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Deacetylnomilinic acid,1TMS,isomer #1 | CC(C)(O[Si](C)(C)C)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C1(C)C(O)CC(=O)O | 3750.8 | Semi standard non polar | 33892256 | Deacetylnomilinic acid,1TMS,isomer #2 | CC(C)(O)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C1(C)C(CC(=O)O)O[Si](C)(C)C | 3668.3 | Semi standard non polar | 33892256 | Deacetylnomilinic acid,1TMS,isomer #3 | CC(C)(O)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C1(C)C(O)CC(=O)O[Si](C)(C)C | 3745.9 | Semi standard non polar | 33892256 | Deacetylnomilinic acid,1TMS,isomer #4 | CC(C)(O)C1C=C(O[Si](C)(C)C)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C1(C)C(O)CC(=O)O | 3671.1 | Semi standard non polar | 33892256 | Deacetylnomilinic acid,2TMS,isomer #1 | CC(C)(O[Si](C)(C)C)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C1(C)C(CC(=O)O)O[Si](C)(C)C | 3651.4 | Semi standard non polar | 33892256 | Deacetylnomilinic acid,2TMS,isomer #2 | CC(C)(O[Si](C)(C)C)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C1(C)C(O)CC(=O)O[Si](C)(C)C | 3671.3 | Semi standard non polar | 33892256 | Deacetylnomilinic acid,2TMS,isomer #3 | CC(C)(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C1(C)C(O)CC(=O)O | 3615.2 | Semi standard non polar | 33892256 | Deacetylnomilinic acid,2TMS,isomer #4 | CC(C)(O)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C1(C)C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 3614.6 | Semi standard non polar | 33892256 | Deacetylnomilinic acid,2TMS,isomer #5 | CC(C)(O)C1C=C(O[Si](C)(C)C)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C1(C)C(CC(=O)O)O[Si](C)(C)C | 3527.3 | Semi standard non polar | 33892256 | Deacetylnomilinic acid,2TMS,isomer #6 | CC(C)(O)C1C=C(O[Si](C)(C)C)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C1(C)C(O)CC(=O)O[Si](C)(C)C | 3552.4 | Semi standard non polar | 33892256 | Deacetylnomilinic acid,3TMS,isomer #1 | CC(C)(O[Si](C)(C)C)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C1(C)C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 3591.6 | Semi standard non polar | 33892256 | Deacetylnomilinic acid,3TMS,isomer #2 | CC(C)(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C1(C)C(CC(=O)O)O[Si](C)(C)C | 3522.3 | Semi standard non polar | 33892256 | Deacetylnomilinic acid,3TMS,isomer #3 | CC(C)(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C1(C)C(O)CC(=O)O[Si](C)(C)C | 3534.6 | Semi standard non polar | 33892256 | Deacetylnomilinic acid,3TMS,isomer #4 | CC(C)(O)C1C=C(O[Si](C)(C)C)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C1(C)C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 3454.7 | Semi standard non polar | 33892256 | Deacetylnomilinic acid,4TMS,isomer #1 | CC(C)(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C1(C)C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 3477.5 | Semi standard non polar | 33892256 | Deacetylnomilinic acid,4TMS,isomer #1 | CC(C)(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C1(C)C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 3450.8 | Standard non polar | 33892256 | Deacetylnomilinic acid,1TBDMS,isomer #1 | CC(C)(O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C1(C)C(O)CC(=O)O | 3984.7 | Semi standard non polar | 33892256 | Deacetylnomilinic acid,1TBDMS,isomer #2 | CC(C)(O)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C1(C)C(CC(=O)O)O[Si](C)(C)C(C)(C)C | 3908.0 | Semi standard non polar | 33892256 | Deacetylnomilinic acid,1TBDMS,isomer #3 | CC(C)(O)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C1(C)C(O)CC(=O)O[Si](C)(C)C(C)(C)C | 3978.7 | Semi standard non polar | 33892256 | Deacetylnomilinic acid,1TBDMS,isomer #4 | CC(C)(O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C1(C)C(O)CC(=O)O | 3924.6 | Semi standard non polar | 33892256 | Deacetylnomilinic acid,2TBDMS,isomer #1 | CC(C)(O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C1(C)C(CC(=O)O)O[Si](C)(C)C(C)(C)C | 4135.4 | Semi standard non polar | 33892256 | Deacetylnomilinic acid,2TBDMS,isomer #2 | CC(C)(O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C1(C)C(O)CC(=O)O[Si](C)(C)C(C)(C)C | 4131.9 | Semi standard non polar | 33892256 | Deacetylnomilinic acid,2TBDMS,isomer #3 | CC(C)(O[Si](C)(C)C(C)(C)C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C1(C)C(O)CC(=O)O | 4096.3 | Semi standard non polar | 33892256 | Deacetylnomilinic acid,2TBDMS,isomer #4 | CC(C)(O)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C1(C)C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4077.7 | Semi standard non polar | 33892256 | Deacetylnomilinic acid,2TBDMS,isomer #5 | CC(C)(O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C1(C)C(CC(=O)O)O[Si](C)(C)C(C)(C)C | 4007.1 | Semi standard non polar | 33892256 | Deacetylnomilinic acid,2TBDMS,isomer #6 | CC(C)(O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C1(C)C(O)CC(=O)O[Si](C)(C)C(C)(C)C | 4032.8 | Semi standard non polar | 33892256 | Deacetylnomilinic acid,3TBDMS,isomer #1 | CC(C)(O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C1(C)C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4272.9 | Semi standard non polar | 33892256 | Deacetylnomilinic acid,3TBDMS,isomer #2 | CC(C)(O[Si](C)(C)C(C)(C)C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C1(C)C(CC(=O)O)O[Si](C)(C)C(C)(C)C | 4221.2 | Semi standard non polar | 33892256 | Deacetylnomilinic acid,3TBDMS,isomer #3 | CC(C)(O[Si](C)(C)C(C)(C)C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C1(C)C(O)CC(=O)O[Si](C)(C)C(C)(C)C | 4209.0 | Semi standard non polar | 33892256 | Deacetylnomilinic acid,3TBDMS,isomer #4 | CC(C)(O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C1(C)C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4111.9 | Semi standard non polar | 33892256 |
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