Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2017-03-23 04:39:57 UTC |
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Update Date | 2022-03-07 03:17:57 UTC |
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HMDB ID | HMDB0062613 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (25R)-3beta-hydroxycholest-5-en-7-one-26-oate |
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Description | (25R)-3beta-hydroxycholest-5-en-7-one-26-oate, also known as (3b,25R)-3-hydroxy-7-oxocholest-5-en-26-Oic acid, belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. Based on a literature review a small amount of articles have been published on (25R)-3beta-hydroxycholest-5-en-7-one-26-oate. |
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Structure | CC(CCCC(C)C(O)=O)C1CCC2C3C(CCC12C)C1(C)CCC(O)CC1=CC3=O InChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h15-17,19-22,24,28H,5-14H2,1-4H3,(H,30,31) |
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Synonyms | Value | Source |
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(25R)-3b-Hydroxycholest-5-en-7-one-26-Oate | Generator | (25R)-3b-Hydroxycholest-5-en-7-one-26-Oic acid | Generator | (25R)-3beta-Hydroxycholest-5-en-7-one-26-Oic acid | Generator | (25R)-3Β-hydroxycholest-5-en-7-one-26-Oate | Generator | (25R)-3Β-hydroxycholest-5-en-7-one-26-Oic acid | Generator | (3b,25R)-3-Hydroxy-7-oxocholest-5-en-26-Oate | HMDB | (3b,25R)-3-Hydroxy-7-oxocholest-5-en-26-Oic acid | HMDB | (3beta,25R)-3-Hydroxy-7-oxocholest-5-en-26-Oate | HMDB | (3beta,25R)-3-Hydroxy-7-oxocholest-5-en-26-Oic acid | HMDB | (3Β,25R)-3-hydroxy-7-oxocholest-5-en-26-Oate | HMDB | (3Β,25R)-3-hydroxy-7-oxocholest-5-en-26-Oic acid | HMDB | (25R)-3beta-Hydroxycholest-5-en-7-one-26-Oate | Generator |
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Chemical Formula | C27H42O4 |
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Average Molecular Weight | 430.629 |
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Monoisotopic Molecular Weight | 430.308309832 |
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IUPAC Name | 6-{5-hydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl}-2-methylheptanoic acid |
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Traditional Name | 6-{5-hydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl}-2-methylheptanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(CCCC(C)C(O)=O)C1CCC2C3C(CCC12C)C1(C)CCC(O)CC1=CC3=O |
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InChI Identifier | InChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h15-17,19-22,24,28H,5-14H2,1-4H3,(H,30,31) |
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InChI Key | QOEPZHFZXUROGV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. |
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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 | Monohydroxy bile acids, alcohols and derivatives |
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Alternative Parents | |
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Substituents | - Monohydroxy bile acid, alcohol, or derivatives
- Steroid acid
- 3-hydroxy-delta-5-steroid
- 3-hydroxysteroid
- 7-oxosteroid
- Oxosteroid
- Hydroxysteroid
- Delta-5-steroid
- Medium-chain fatty acid
- Cyclohexenone
- Hydroxy fatty acid
- Fatty acyl
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- 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 | 0.003 g/l | ALOGPS | LogP | 4.53 | ALOGPS |
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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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(25R)-3beta-hydroxycholest-5-en-7-one-26-oate,1TMS,isomer #1 | CC(CCCC(C)C1CCC2C3C(=O)C=C4CC(O)CCC4(C)C3CCC12C)C(=O)O[Si](C)(C)C | 3748.9 | Semi standard non polar | 33892256 | (25R)-3beta-hydroxycholest-5-en-7-one-26-oate,1TMS,isomer #2 | CC(CCCC(C)C1CCC2C3C(=O)C=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C)C(=O)O | 3802.4 | Semi standard non polar | 33892256 | (25R)-3beta-hydroxycholest-5-en-7-one-26-oate,1TMS,isomer #3 | CC(CCCC(C)C1CCC2C3=C(O[Si](C)(C)C)C=C4CC(O)CCC4(C)C3CCC21C)C(=O)O | 3774.2 | Semi standard non polar | 33892256 | (25R)-3beta-hydroxycholest-5-en-7-one-26-oate,2TMS,isomer #1 | CC(CCCC(C)C1CCC2C3C(=O)C=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C)C(=O)O[Si](C)(C)C | 3733.4 | Semi standard non polar | 33892256 | (25R)-3beta-hydroxycholest-5-en-7-one-26-oate,2TMS,isomer #2 | CC(CCCC(C)C1CCC2C3=C(O[Si](C)(C)C)C=C4CC(O)CCC4(C)C3CCC21C)C(=O)O[Si](C)(C)C | 3711.5 | Semi standard non polar | 33892256 | (25R)-3beta-hydroxycholest-5-en-7-one-26-oate,2TMS,isomer #3 | CC(CCCC(C)C1CCC2C3=C(O[Si](C)(C)C)C=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC21C)C(=O)O | 3782.3 | Semi standard non polar | 33892256 | (25R)-3beta-hydroxycholest-5-en-7-one-26-oate,3TMS,isomer #1 | CC(CCCC(C)C1CCC2C3=C(O[Si](C)(C)C)C=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC21C)C(=O)O[Si](C)(C)C | 3703.0 | Semi standard non polar | 33892256 | (25R)-3beta-hydroxycholest-5-en-7-one-26-oate,3TMS,isomer #1 | CC(CCCC(C)C1CCC2C3=C(O[Si](C)(C)C)C=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC21C)C(=O)O[Si](C)(C)C | 3626.0 | Standard non polar | 33892256 | (25R)-3beta-hydroxycholest-5-en-7-one-26-oate,3TMS,isomer #1 | CC(CCCC(C)C1CCC2C3=C(O[Si](C)(C)C)C=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC21C)C(=O)O[Si](C)(C)C | 3839.9 | Standard polar | 33892256 | (25R)-3beta-hydroxycholest-5-en-7-one-26-oate,1TBDMS,isomer #1 | CC(CCCC(C)C1CCC2C3C(=O)C=C4CC(O)CCC4(C)C3CCC12C)C(=O)O[Si](C)(C)C(C)(C)C | 3986.7 | Semi standard non polar | 33892256 | (25R)-3beta-hydroxycholest-5-en-7-one-26-oate,1TBDMS,isomer #2 | CC(CCCC(C)C1CCC2C3C(=O)C=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)C(=O)O | 4022.7 | Semi standard non polar | 33892256 | (25R)-3beta-hydroxycholest-5-en-7-one-26-oate,1TBDMS,isomer #3 | CC(CCCC(C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)C=C4CC(O)CCC4(C)C3CCC21C)C(=O)O | 4001.5 | Semi standard non polar | 33892256 | (25R)-3beta-hydroxycholest-5-en-7-one-26-oate,2TBDMS,isomer #1 | CC(CCCC(C)C1CCC2C3C(=O)C=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)C(=O)O[Si](C)(C)C(C)(C)C | 4161.1 | Semi standard non polar | 33892256 | (25R)-3beta-hydroxycholest-5-en-7-one-26-oate,2TBDMS,isomer #2 | CC(CCCC(C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)C=C4CC(O)CCC4(C)C3CCC21C)C(=O)O[Si](C)(C)C(C)(C)C | 4171.3 | Semi standard non polar | 33892256 | (25R)-3beta-hydroxycholest-5-en-7-one-26-oate,2TBDMS,isomer #3 | CC(CCCC(C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)C=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C)C(=O)O | 4212.7 | Semi standard non polar | 33892256 | (25R)-3beta-hydroxycholest-5-en-7-one-26-oate,3TBDMS,isomer #1 | CC(CCCC(C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)C=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C)C(=O)O[Si](C)(C)C(C)(C)C | 4377.8 | Semi standard non polar | 33892256 | (25R)-3beta-hydroxycholest-5-en-7-one-26-oate,3TBDMS,isomer #1 | CC(CCCC(C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)C=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C)C(=O)O[Si](C)(C)C(C)(C)C | 4328.2 | Standard non polar | 33892256 | (25R)-3beta-hydroxycholest-5-en-7-one-26-oate,3TBDMS,isomer #1 | CC(CCCC(C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)C=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C)C(=O)O[Si](C)(C)C(C)(C)C | 4060.0 | Standard polar | 33892256 |
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