| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 22:31:58 UTC |
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| Update Date | 2020-05-11 20:21:03 UTC |
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| BMDB ID | BMDB0000514 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Allochenodeoxycholic acid |
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| Description | Allochenodeoxycholic acid belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. Based on a literature review a significant number of articles have been published on Allochenodeoxycholic acid. |
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| Structure | |
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| Synonyms | | Value | Source |
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| Allochenodeoxycholate | Generator | | 3a,7a-Dihydroxy-(5a)-cholan-24-Oate | HMDB | | 3a,7a-Dihydroxy-(5a)-cholan-24-Oic acid | HMDB | | 3a,7a-Dihydroxy-5a-cholanate | HMDB | | 3a,7a-Dihydroxy-5a-cholanic acid | HMDB, Generator | | (4R)-4-[(1S,2S,5R,7R,9R,10R,11S,15R)-5,9-Dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoate | Generator, HMDB |
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| Chemical Formula | C24H40O4 |
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| Average Molecular Weight | 392.572 |
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| Monoisotopic Molecular Weight | 392.292659768 |
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| IUPAC Name | (4R)-4-[(1S,2S,5R,7R,9R,10R,11S,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid |
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| Traditional Name | (4R)-4-[(1S,2S,5R,7R,9R,10R,11S,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid |
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| CAS Registry Number | 15357-34-3 |
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| SMILES | [H][C@@]12CCC([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)C[C@@]2([H])C[C@H](O)CC[C@]12C |
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| InChI Identifier | InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17?,18+,19+,20-,22+,23+,24-/m1/s1 |
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| InChI Key | RUDATBOHQWOJDD-FBMQJMKYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid 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 | Dihydroxy bile acids, alcohols and derivatives |
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| Alternative Parents | |
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| Substituents | - Dihydroxy bile acid, alcohol, or derivatives
- 3-hydroxysteroid
- Hydroxysteroid
- 3-alpha-hydroxysteroid
- 7-hydroxysteroid
- Cyclic alcohol
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organooxygen compound
- Alcohol
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- 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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| Status | Expected but not Quantified |
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| Origin | |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | |
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| Physical Properties |
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| State | Solid |
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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 | |
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