| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-10-03 18:04:46 UTC |
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| Update Date | 2020-05-11 20:25:14 UTC |
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| BMDB ID | BMDB0010345 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Aldosterone 18-glucuronide |
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| Description | Aldosterone 18-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. Aldosterone 18-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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| (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-{[(2S,14R,15S,16R)-2-(2-hydroxyacetyl)-14-methyl-11-oxo-17-oxapentacyclo[14.2.1.0,.0,.0,]nonadec-9-en-18-yl]oxy}oxane-2-carboxylate | Generator |
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| Chemical Formula | C27H36O11 |
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| Average Molecular Weight | 536.574 |
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| Monoisotopic Molecular Weight | 536.225761979 |
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| IUPAC Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2S,14R,15S,16R)-2-(2-hydroxyacetyl)-14-methyl-11-oxo-17-oxapentacyclo[14.2.1.0^{1,5}.0^{6,15}.0^{9,14}]nonadec-9-en-18-yl]oxy}oxane-2-carboxylic acid |
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| Traditional Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2S,14R,15S,16R)-2-(2-hydroxyacetyl)-14-methyl-11-oxo-17-oxapentacyclo[14.2.1.0^{1,5}.0^{6,15}.0^{9,14}]nonadec-9-en-18-yl]oxy}oxane-2-carboxylic acid |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@]12CC3(C([H])(O[C@]4([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)O1)[C@]([H])(CCC3([H])C1([H])CCC3=CC(=O)CC[C@]3(C)[C@@]21[H])C(=O)CO |
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| InChI Identifier | InChI=1S/C27H36O11/c1-26-7-6-12(29)8-11(26)2-3-13-14-4-5-15(16(30)10-28)27(14)9-17(18(13)26)36-25(27)38-24-21(33)19(31)20(32)22(37-24)23(34)35/h8,13-15,17-22,24-25,28,31-33H,2-7,9-10H2,1H3,(H,34,35)/t13?,14?,15-,17-,18-,19+,20+,21-,22+,24+,25?,26+,27?/m1/s1 |
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| InChI Key | OMRIQCUHVVBJKI-GYUQYEOYSA-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
- O-glucuronide
- 1-o-glucuronide
- Glucuronic acid or derivatives
- O-glycosyl compound
- Glycosyl compound
- Cyclohexenone
- Oxepane
- Beta-hydroxy acid
- Pyran
- Oxane
- Monosaccharide
- Hydroxy acid
- Tetrahydrofuran
- Alpha-hydroxy ketone
- Cyclic ketone
- Secondary alcohol
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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 | - Cell membrane
- Cytoplasm
- Membrane
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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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