| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-08-01 08:03:45 UTC |
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| Update Date | 2016-08-01 19:18:24 UTC |
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| Lmdb | LMDB00878 |
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| Secondary Accession Numbers | None |
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| Metabolite Identification |
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| Common Name | Estriol 3-glucuronide |
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| Description | estriol 3-O-(beta-D-glucuronide), also known as E13G or 16α,17β-estriol 3-(β-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. Thus, estriol 3-O-(beta-D-glucuronide) is considered to be a steroid conjugate lipid molecule. estriol 3-O-(beta-D-glucuronide) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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| Structure | |
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| Synonyms | | Value | Source |
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| 16alpha,17beta-Estriol 3-(beta-D-glucuronide) | ChEBI | | e13g | ChEBI | | Estra-1,3,5(10)-triene-3,16alpha,17beta-triol 3-D-glucuronide | ChEBI | | Estriol 3-glucuronide | ChEBI | | Estriol-3-glucuronide | ChEBI | | 16a,17b-Estriol 3-(b-D-glucuronide) | Generator | | 16Α,17β-estriol 3-(β-D-glucuronide) | Generator | | Estra-1,3,5(10)-triene-3,16a,17b-triol 3-D-glucuronide | Generator | | Estra-1,3,5(10)-triene-3,16α,17β-triol 3-D-glucuronide | Generator | | Estriol 3-O-(b-D-glucuronide) | Generator | | Estriol 3-O-(β-D-glucuronide) | Generator | | Estriol 3-glucuronide, (16beta,17beta)-isomer | MeSH | | Estriol 3-glucuronide, monosodium salt | MeSH | | Estriol 3-glucuronide, (16alpha,17alpha)-isomer | MeSH | | Estriol 3-glucuronide, monosodium salt, 2,4,17-(2)H-labeled | MeSH |
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| Chemical Formula | C24H32O9 |
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| Average Molecular Weight | 464.5055 |
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| Monoisotopic Molecular Weight | 464.204632622 |
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| IUPAC Name | (2S,3S,4S,5R,6S)-6-{[(1S,10R,11S,13R,14R,15S)-13,14-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid |
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| Traditional Name | estriol 3-glucuronide |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@@]1(O)C[C@@]2([H])[C@]3([H])CCC4=CC(O[C@]5([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]5([H])O)=CC=C4[C@@]3([H])CC[C@]2(C)[C@@]1([H])O |
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| InChI Identifier | InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1 |
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| InChI Key | UZKIAJMSMKLBQE-JRSYHJKYSA-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
- Hydroxysteroid
- 16-alpha-hydroxysteroid
- 16-hydroxysteroid
- 17-hydroxysteroid
- Fatty acyl glycoside
- Fatty acyl glycoside of mono- or disaccharide
- Phenolic glycoside
- Phenanthrene
- O-glucuronide
- 1-o-glucuronide
- Glucuronic acid or derivatives
- Alkyl glycoside
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Tetralin
- Beta-hydroxy acid
- Benzenoid
- Fatty acyl
- Pyran
- Oxane
- Monosaccharide
- Hydroxy acid
- Cyclic alcohol
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Polyol
- Acetal
- Organoheterocyclic compound
- Carboxylic acid
- Carboxylic acid derivative
- Oxacycle
- Organooxygen compound
- Alcohol
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- 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 but not Quantified |
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| Origin | Not Available |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | Not Available |
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| Physical Properties |
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| State | Not Available |
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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 | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00rj-0080900000-7ba515b96d6167c85413 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00dr-0290100000-c58f6f4afbbc568a7857 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00y0-0590000000-93fb3acc633e7509d2bb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03y0-0140900000-b5381f596a0ef99d5535 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00kr-1190300000-403d43c45379cd0c507e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-3090000000-032cdcbe522b1bea4292 | Spectrum |
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