| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-10-03 18:05:03 UTC |
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| Update Date | 2020-05-11 20:25:25 UTC |
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| BMDB ID | BMDB0010359 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 17-hydroxyandrostane-3-glucuronide |
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| Description | 17-Hydroxyandrostane-3-glucuronide, also known as adiol 3-g, 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. Based on a literature review very few articles have been published on 17-Hydroxyandrostane-3-glucuronide. |
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| Structure | |
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| Synonyms | | Value | Source |
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| 17-Hydroxyandrostane-3-glucuronide, (3alpha,5alpha)-isomer | MeSH | | 17-Hydroxyandrostane-3-glucuronide, (3alpha,5beta)-isomer | MeSH | | Adiol 3-g | MeSH | | (3alpha,5alpha,17beta)-17-Hydroxyandrostan-3-yl-beta-D-glucopyranosiduronic acid | HMDB | | (3alpha,5alpha,17beta)-17-Hydroxyandrostan-3-yl-beta-delta-glucopyranosiduronic acid | HMDB | | 17-Hydroxyandrostane-3-glucuronoside | HMDB | | 17beta-Hydroxy-5alpha-androstan-3alpha-yl-glucosiduronic acid | HMDB |
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| Chemical Formula | C25H40O8 |
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| Average Molecular Weight | 468.5803 |
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| Monoisotopic Molecular Weight | 468.272318256 |
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| IUPAC Name | (2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2S,5R,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}oxane-2-carboxylic acid |
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| Traditional Name | (2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2S,5R,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}oxane-2-carboxylic acid |
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| CAS Registry Number | 65535-18-4 |
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| SMILES | [H][C@@]12CC[C@H](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/C25H40O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-21,23,26-29H,3-11H2,1-2H3,(H,30,31)/t12-,13+,14-,15-,16-,17-,18+,19-,20+,21+,23+,24-,25-/m0/s1 |
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| InChI Key | GYNWSIBKBBWJJW-JRTXBCKMSA-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
- Androstane-skeleton
- 17-hydroxysteroid
- Hydroxysteroid
- O-glucuronide
- 1-o-glucuronide
- Glucuronic acid or derivatives
- Glycosyl compound
- O-glycosyl compound
- Beta-hydroxy acid
- Hydroxy acid
- Pyran
- Oxane
- Monosaccharide
- Cyclic alcohol
- Secondary alcohol
- Monocarboxylic acid or derivatives
- 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 | - 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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