| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-07-30 18:58:06 UTC |
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| Update Date | 2016-08-02 20:15:40 UTC |
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| Lmdb | LMDB00845 |
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| Secondary Accession Numbers | None |
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| Metabolite Identification |
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| Common Name | 3beta-Hydroxychol-4-en-24-oic acid |
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| Description | 3beta-Hydroxychol-4-en-24-oic Acid, also known as 3β-hydroxychol-4-en-24-Oate, 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. Thus, 3beta-hydroxychol-4-en-24-Oic Acid is considered to be a bile acid lipid molecule. 3beta-Hydroxychol-4-en-24-oic Acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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| Structure | |
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| Synonyms | | Value | Source |
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| 3b-Hydroxychol-4-en-24-Oate | Generator | | 3b-Hydroxychol-4-en-24-Oic acid | Generator | | 3beta-Hydroxychol-4-en-24-Oate | Generator | | 3Β-hydroxychol-4-en-24-Oate | Generator | | 3Β-hydroxychol-4-en-24-Oic acid | Generator |
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| Chemical Formula | C24H38O3 |
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| Average Molecular Weight | 374.565 |
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| Monoisotopic Molecular Weight | 374.282095084 |
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| IUPAC Name | (4R)-4-[(1S,2R,5S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]pentanoic acid |
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| Traditional Name | (4R)-4-[(1S,2R,5S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]pentanoic acid |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@@](C)(CCC(O)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=C[C@@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C |
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| InChI Identifier | InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h14-15,17-21,25H,4-13H2,1-3H3,(H,26,27)/t15-,17+,18+,19-,20+,21+,23+,24-/m1/s1 |
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| InChI Key | PBEOKCZYNAQOKE-QIZZZRFXSA-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
- 3-hydroxy-delta-4-steroid
- 3-hydroxysteroid
- 3-beta-hydroxysteroid
- Hydroxysteroid
- Delta-4-steroid
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Alcohol
- Organic oxide
- Organooxygen compound
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic homopolycyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Status | Detected but not Quantified |
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| Origin | Not Available |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental 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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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0009000000-720b875658381a3b879c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0bvr-0029000000-daa04de32e8ec471efce | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052b-2194000000-fd941e1416eccc357dc5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0009000000-5f1cbb9d5b0d94fca8ae | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ab9-0009000000-d26e9ae09907c491ec82 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9006000000-1ebd7b60e4c4041068eb | Spectrum |
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