| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 23:00:41 UTC |
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| Update Date | 2020-05-11 20:23:18 UTC |
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| BMDB ID | BMDB0002513 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Lithocholate 3-O-glucuronide |
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| Description | Lithocholate 3-O-glucuronide, also known as lithocholic acid glucuronide, belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety linked to the steroid skeleton. Lithocholate 3-O-glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | |
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| Synonyms | | Value | Source |
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| Lithocholic acid 3-O-glucuronide | Generator | | Lithocholic acid 3-glucuronide | HMDB | | Lithocholate 3-O-beta-D-glucuronide | HMDB | | Lithocholic acid glucuronide | HMDB |
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| Chemical Formula | C30H48O9 |
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| Average Molecular Weight | 552.6967 |
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| Monoisotopic Molecular Weight | 552.329833134 |
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| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(1S,2S,5S,7R,10R,11S,14R,15R)-14-[(2R)-4-carboxybutan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid |
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| Traditional Name | lithocholate 3-O-glucuronide |
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| CAS Registry Number | 75239-91-7 |
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| SMILES | [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O |
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| InChI Identifier | InChI=1S/C30H48O9/c1-15(4-9-22(31)32)19-7-8-20-18-6-5-16-14-17(10-12-29(16,2)21(18)11-13-30(19,20)3)38-28-25(35)23(33)24(34)26(39-28)27(36)37/h15-21,23-26,28,33-35H,4-14H2,1-3H3,(H,31,32)(H,36,37)/t15-,16-,17+,18+,19-,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1 |
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| InChI Key | GIQXKAXWRLHLDD-VOJQCDQYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide 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 | Steroidal glycosides |
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| Direct Parent | Steroid glucuronide conjugates |
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| Alternative Parents | |
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| Substituents | - Steroid-glucuronide-skeleton
- Bile acid, alcohol, or derivatives
- O-glucuronide
- 1-o-glucuronide
- Glucuronic acid or derivatives
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Beta-hydroxy acid
- Dicarboxylic acid or derivatives
- Pyran
- Hydroxy acid
- Oxane
- Monosaccharide
- Secondary alcohol
- Polyol
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid
- Carboxylic acid derivative
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- Alcohol
- 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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| 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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