| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 23:09:37 UTC |
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| Update Date | 2020-06-04 18:59:03 UTC |
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| BMDB ID | BMDB0004483 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Estrone glucuronide |
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| Description | Estrone 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. Thus, estrone glucuronide is considered to be a steroid conjugate lipid molecule. Estrone glucuronide exists as a solid, very hydrophobic, practically insoluble (in water), and relatively neutral molecule. In cattle, estrone glucuronide is involved in the metabolic pathway called the estrone metabolism pathway. |
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| Structure | |
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| Synonyms | | Value | Source |
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| Estrone 3-glucosiduronic acid | ChEBI | | Estrone 3-glucuronide | ChEBI | | Estrone beta-D-glucuronide | ChEBI | | Estrone 3-glucosiduronate | Generator | | Estrone b-D-glucuronide | Generator | | Estrone β-D-glucuronide | Generator | | Estrone beta-delta-glucuronide | HMDB | | Estrone-3-glucosiduronic acid | HMDB | | Estrone-3-glucuronide | HMDB | | Estrone-3-glucosiduronate | HMDB |
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| Chemical Formula | C24H30O8 |
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| Average Molecular Weight | 446.4902 |
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| Monoisotopic Molecular Weight | 446.194067936 |
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| IUPAC Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-5-yl]oxy}oxane-2-carboxylic acid |
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| Traditional Name | estrone-3-glucuronide |
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| CAS Registry Number | 2479-90-5 |
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| SMILES | [H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3CC[C@@]21[H] |
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| InChI Identifier | InChI=1S/C24H30O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,18+,19+,20-,21+,23-,24+/m1/s1 |
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| InChI Key | FJAZVHYPASAQKM-JBAURARKSA-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
- Estrane-skeleton
- 17-oxosteroid
- Oxosteroid
- Fatty acyl glycoside
- Fatty acyl glycoside of mono- or disaccharide
- Phenolic glycoside
- 1-o-glucuronide
- O-glucuronide
- Phenanthrene
- Glucuronic acid or derivatives
- Alkyl glycoside
- Glycosyl compound
- O-glycosyl compound
- Tetralin
- Beta-hydroxy acid
- Pyran
- Fatty acyl
- Oxane
- Benzenoid
- Monosaccharide
- Hydroxy acid
- Ketone
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Carboxylic acid derivative
- Carboxylic acid
- Acetal
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Alcohol
- Organic oxide
- Organooxygen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Status | Detected and 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
- Endoplasmic reticulum
- 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 | 254.5 °C | 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 | | Spectrum Type | Description | Splash Key | |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-056r-8219500000-6befcfde02b865659c65 | View in MoNA |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive | splash10-0002-4222229000-9df02b5eaa81482e1d84 | View in MoNA |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | View in JSpectraViewer |
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| LC-MS/MS | LC-MS/MS Spectrum - , negative | splash10-00kb-0150900000-dbbdbeaeaa0fb7b65b0c | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QFT , negative | splash10-00kb-0150900000-78a9ec4beb4fe22a8735 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00fs-0190700000-ab622d54514a7c8dd7bb | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0390000000-0ca06f8d5f8e2266eca1 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fmi-0890000000-33ca823ccbdc77eec8b9 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00kb-1252900000-1603a7df81c822d36ace | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-1291100000-aea6098c09be50c7aeb7 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-3190000000-c37a96962dc8073839bc | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-006t-0090800000-ac0903dfe69104eaa019 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01xt-0333900000-4ad5c8540eff279f8192 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0cg0-2934000000-4ee88a34dbe6cd0e8b57 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0000900000-dfac460c786c0c82c3be | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014j-6591800000-28870ff9517fe62979be | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0aor-7091200000-0d8562a190cdb0c97cc6 | View in MoNA |
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