| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-10-03 18:05:10 UTC |
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| Update Date | 2020-05-11 20:25:30 UTC |
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| BMDB ID | BMDB0010365 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide |
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| Description | 3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-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. Based on a literature review a small amount of articles have been published on 3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide. |
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| Structure | |
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| Synonyms | | Value | Source |
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| 3-a-Hydroxy-5-a-androstane-17-one 3-D-glucuronide | Generator | | 3-Α-hydroxy-5-α-androstane-17-one 3-D-glucuronide | Generator | | 3alpha-Hydroxy-5alpha-androstane-17-one 3-D-glucuronoside | HMDB | | 3alpha-Hydroxy-5alpha-androstane-17-one 3-delta-glucuronoside | HMDB |
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| Chemical Formula | C25H38O8 |
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| Average Molecular Weight | 466.5644 |
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| Monoisotopic Molecular Weight | 466.256668192 |
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| IUPAC Name | (3S,5R,6S)-6-{[(1S,2S,5R,7S,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid |
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| Traditional Name | (3S,5R,6S)-6-{[(1S,2S,5R,7S,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](CC[C@]12C)O[C@H]1OC([C@@H](O)C(O)[C@H]1O)C(O)=O |
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| InChI Identifier | InChI=1S/C25H38O8/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/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,13+,14-,15-,16-,18?,19-,20+,21?,23-,24-,25-/m0/s1 |
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| InChI Key | VFUIRAVTUVCQTF-YJBBFZLGSA-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
- Oxosteroid
- 17-oxosteroid
- 1-o-glucuronide
- O-glucuronide
- Glucuronic acid or derivatives
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Beta-hydroxy acid
- Monosaccharide
- Pyran
- Oxane
- Hydroxy acid
- Ketone
- Secondary alcohol
- Acetal
- Carboxylic acid derivative
- Carboxylic acid
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Organooxygen compound
- 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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