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 17:34:54 UTC |
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Update Date | 2022-03-07 02:52:26 UTC |
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HMDB ID | HMDB0030119 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Perulactone B |
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Description | Perulactone B belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups. Based on a literature review a significant number of articles have been published on Perulactone B. |
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Structure | CC1C(CC(O)C(C)(O)C2(O)CCC3(O)C4CC=C5CC=CC(=O)C5(C)C4CCC23C)COC1=O InChI=1S/C28H40O7/c1-16-17(15-35-23(16)31)14-22(30)26(4,32)28(34)13-12-27(33)20-9-8-18-6-5-7-21(29)25(18,3)19(20)10-11-24(27,28)2/h5,7-8,16-17,19-20,22,30,32-34H,6,9-15H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C28H40O7 |
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Average Molecular Weight | 488.613 |
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Monoisotopic Molecular Weight | 488.277403634 |
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IUPAC Name | 4-(3-{11,14-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-4,7-dien-14-yl}-2,3-dihydroxybutyl)-3-methyloxolan-2-one |
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Traditional Name | 4-(3-{11,14-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-4,7-dien-14-yl}-2,3-dihydroxybutyl)-3-methyloxolan-2-one |
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CAS Registry Number | 85643-90-9 |
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SMILES | CC1C(CC(O)C(C)(O)C2(O)CCC3(O)C4CC=C5CC=CC(=O)C5(C)C4CCC23C)COC1=O |
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InChI Identifier | InChI=1S/C28H40O7/c1-16-17(15-35-23(16)31)14-22(30)26(4,32)28(34)13-12-27(33)20-9-8-18-6-5-7-21(29)25(18,3)19(20)10-11-24(27,28)2/h5,7-8,16-17,19-20,22,30,32-34H,6,9-15H2,1-4H3 |
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InChI Key | GRNQXNIWEPWACV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups. |
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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 | Bile acids, alcohols and derivatives |
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Direct Parent | Tetrahydroxy bile acids, alcohols and derivatives |
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Alternative Parents | |
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Substituents | - Tetrahydroxy bile acid, alcohol, or derivatives
- Cholestane-skeleton
- 22-hydroxysteroid
- Steroid lactone
- 20-hydroxysteroid
- 14-hydroxysteroid
- Hydroxysteroid
- 1-oxosteroid
- Oxosteroid
- 17-hydroxysteroid
- Cyclohexenone
- Gamma butyrolactone
- Tertiary alcohol
- Tetrahydrofuran
- Cyclic alcohol
- Secondary alcohol
- Lactone
- Ketone
- Carboxylic acid ester
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Monocarboxylic acid or derivatives
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- Alcohol
- Hydrocarbon derivative
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 217 - 218 °C | 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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Perulactone B,1TMS,isomer #1 | CC1C(=O)OCC1CC(O[Si](C)(C)C)C(C)(O)C1(O)CCC2(O)C3CC=C4CC=CC(=O)C4(C)C3CCC21C | 4270.8 | Semi standard non polar | 33892256 | Perulactone B,1TMS,isomer #2 | CC1C(=O)OCC1CC(O)C(C)(O[Si](C)(C)C)C1(O)CCC2(O)C3CC=C4CC=CC(=O)C4(C)C3CCC21C | 4248.3 | Semi standard non polar | 33892256 | Perulactone B,1TMS,isomer #3 | CC1C(=O)OCC1CC(O)C(C)(O)C1(O[Si](C)(C)C)CCC2(O)C3CC=C4CC=CC(=O)C4(C)C3CCC21C | 4263.1 | Semi standard non polar | 33892256 | Perulactone B,1TMS,isomer #4 | CC1C(=O)OCC1CC(O)C(C)(O)C1(O)CCC2(O[Si](C)(C)C)C3CC=C4CC=CC(=O)C4(C)C3CCC21C | 4279.6 | Semi standard non polar | 33892256 | Perulactone B,2TMS,isomer #1 | CC1C(=O)OCC1CC(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C1(O)CCC2(O)C3CC=C4CC=CC(=O)C4(C)C3CCC21C | 4202.1 | Semi standard non polar | 33892256 | Perulactone B,2TMS,isomer #2 | CC1C(=O)OCC1CC(O[Si](C)(C)C)C(C)(O)C1(O[Si](C)(C)C)CCC2(O)C3CC=C4CC=CC(=O)C4(C)C3CCC21C | 4226.4 | Semi standard non polar | 33892256 | Perulactone B,2TMS,isomer #3 | CC1C(=O)OCC1CC(O[Si](C)(C)C)C(C)(O)C1(O)CCC2(O[Si](C)(C)C)C3CC=C4CC=CC(=O)C4(C)C3CCC21C | 4216.0 | Semi standard non polar | 33892256 | Perulactone B,2TMS,isomer #4 | CC1C(=O)OCC1CC(O)C(C)(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2(O)C3CC=C4CC=CC(=O)C4(C)C3CCC21C | 4204.8 | Semi standard non polar | 33892256 | Perulactone B,2TMS,isomer #5 | CC1C(=O)OCC1CC(O)C(C)(O[Si](C)(C)C)C1(O)CCC2(O[Si](C)(C)C)C3CC=C4CC=CC(=O)C4(C)C3CCC21C | 4186.5 | Semi standard non polar | 33892256 | Perulactone B,2TMS,isomer #6 | CC1C(=O)OCC1CC(O)C(C)(O)C1(O[Si](C)(C)C)CCC2(O[Si](C)(C)C)C3CC=C4CC=CC(=O)C4(C)C3CCC21C | 4211.2 | Semi standard non polar | 33892256 | Perulactone B,3TMS,isomer #1 | CC1C(=O)OCC1CC(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2(O)C3CC=C4CC=CC(=O)C4(C)C3CCC21C | 4166.7 | Semi standard non polar | 33892256 | Perulactone B,3TMS,isomer #2 | CC1C(=O)OCC1CC(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C1(O)CCC2(O[Si](C)(C)C)C3CC=C4CC=CC(=O)C4(C)C3CCC21C | 4116.8 | Semi standard non polar | 33892256 | Perulactone B,3TMS,isomer #3 | CC1C(=O)OCC1CC(O[Si](C)(C)C)C(C)(O)C1(O[Si](C)(C)C)CCC2(O[Si](C)(C)C)C3CC=C4CC=CC(=O)C4(C)C3CCC21C | 4127.0 | Semi standard non polar | 33892256 | Perulactone B,3TMS,isomer #4 | CC1C(=O)OCC1CC(O)C(C)(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2(O[Si](C)(C)C)C3CC=C4CC=CC(=O)C4(C)C3CCC21C | 4126.1 | Semi standard non polar | 33892256 | Perulactone B,4TMS,isomer #1 | CC1C(=O)OCC1CC(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2(O[Si](C)(C)C)C3CC=C4CC=CC(=O)C4(C)C3CCC21C | 4074.2 | Semi standard non polar | 33892256 | Perulactone B,1TBDMS,isomer #1 | CC1C(=O)OCC1CC(O[Si](C)(C)C(C)(C)C)C(C)(O)C1(O)CCC2(O)C3CC=C4CC=CC(=O)C4(C)C3CCC21C | 4521.9 | Semi standard non polar | 33892256 | Perulactone B,1TBDMS,isomer #2 | CC1C(=O)OCC1CC(O)C(C)(O[Si](C)(C)C(C)(C)C)C1(O)CCC2(O)C3CC=C4CC=CC(=O)C4(C)C3CCC21C | 4490.5 | Semi standard non polar | 33892256 | Perulactone B,1TBDMS,isomer #3 | CC1C(=O)OCC1CC(O)C(C)(O)C1(O[Si](C)(C)C(C)(C)C)CCC2(O)C3CC=C4CC=CC(=O)C4(C)C3CCC21C | 4495.0 | Semi standard non polar | 33892256 | Perulactone B,1TBDMS,isomer #4 | CC1C(=O)OCC1CC(O)C(C)(O)C1(O)CCC2(O[Si](C)(C)C(C)(C)C)C3CC=C4CC=CC(=O)C4(C)C3CCC21C | 4511.5 | Semi standard non polar | 33892256 | Perulactone B,2TBDMS,isomer #1 | CC1C(=O)OCC1CC(O[Si](C)(C)C(C)(C)C)C(C)(O[Si](C)(C)C(C)(C)C)C1(O)CCC2(O)C3CC=C4CC=CC(=O)C4(C)C3CCC21C | 4694.7 | Semi standard non polar | 33892256 | Perulactone B,2TBDMS,isomer #2 | CC1C(=O)OCC1CC(O[Si](C)(C)C(C)(C)C)C(C)(O)C1(O[Si](C)(C)C(C)(C)C)CCC2(O)C3CC=C4CC=CC(=O)C4(C)C3CCC21C | 4702.9 | Semi standard non polar | 33892256 | Perulactone B,2TBDMS,isomer #3 | CC1C(=O)OCC1CC(O[Si](C)(C)C(C)(C)C)C(C)(O)C1(O)CCC2(O[Si](C)(C)C(C)(C)C)C3CC=C4CC=CC(=O)C4(C)C3CCC21C | 4694.3 | Semi standard non polar | 33892256 | Perulactone B,2TBDMS,isomer #4 | CC1C(=O)OCC1CC(O)C(C)(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CCC2(O)C3CC=C4CC=CC(=O)C4(C)C3CCC21C | 4683.0 | Semi standard non polar | 33892256 | Perulactone B,2TBDMS,isomer #5 | CC1C(=O)OCC1CC(O)C(C)(O[Si](C)(C)C(C)(C)C)C1(O)CCC2(O[Si](C)(C)C(C)(C)C)C3CC=C4CC=CC(=O)C4(C)C3CCC21C | 4654.6 | Semi standard non polar | 33892256 | Perulactone B,2TBDMS,isomer #6 | CC1C(=O)OCC1CC(O)C(C)(O)C1(O[Si](C)(C)C(C)(C)C)CCC2(O[Si](C)(C)C(C)(C)C)C3CC=C4CC=CC(=O)C4(C)C3CCC21C | 4665.5 | Semi standard non polar | 33892256 | Perulactone B,3TBDMS,isomer #1 | CC1C(=O)OCC1CC(O[Si](C)(C)C(C)(C)C)C(C)(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CCC2(O)C3CC=C4CC=CC(=O)C4(C)C3CCC21C | 4881.7 | Semi standard non polar | 33892256 | Perulactone B,3TBDMS,isomer #2 | CC1C(=O)OCC1CC(O[Si](C)(C)C(C)(C)C)C(C)(O[Si](C)(C)C(C)(C)C)C1(O)CCC2(O[Si](C)(C)C(C)(C)C)C3CC=C4CC=CC(=O)C4(C)C3CCC21C | 4833.5 | Semi standard non polar | 33892256 | Perulactone B,3TBDMS,isomer #3 | CC1C(=O)OCC1CC(O[Si](C)(C)C(C)(C)C)C(C)(O)C1(O[Si](C)(C)C(C)(C)C)CCC2(O[Si](C)(C)C(C)(C)C)C3CC=C4CC=CC(=O)C4(C)C3CCC21C | 4836.3 | Semi standard non polar | 33892256 | Perulactone B,3TBDMS,isomer #4 | CC1C(=O)OCC1CC(O)C(C)(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CCC2(O[Si](C)(C)C(C)(C)C)C3CC=C4CC=CC(=O)C4(C)C3CCC21C | 4829.4 | Semi standard non polar | 33892256 |
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