| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-08-01 08:03:41 UTC |
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| Update Date | 2016-08-01 19:18:23 UTC |
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| Lmdb | LMDB00876 |
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| Secondary Accession Numbers | None |
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| Metabolite Identification |
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| Common Name | Estradiol 3-glucuronide |
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| Description | 1D-Myo-inositol 3,4-bisphosphate belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety. 1D-Myo-inositol 3,4-bisphosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). 1D-Myo-inositol 3,4-bisphosphate exists in all eukaryotes, ranging from yeast to humans. Within humans, 1D-myo-inositol 3,4-bisphosphate participates in a number of enzymatic reactions. In particular, 1D-myo-inositol 3,4-bisphosphate can be biosynthesized from inositol 1,3,4-trisphosphate; which is mediated by the enzyme inositol polyphosphate 1-phosphatase. In addition, 1D-myo-inositol 3,4-bisphosphate can be converted into 1D-myo-inositol 3-phosphate; which is mediated by the enzyme type I inositol 3,4-bisphosphate 4-phosphatase. In humans, 1D-myo-inositol 3,4-bisphosphate is involved in inositol phosphate metabolism. |
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| Structure | |
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| Synonyms | | Value | Source |
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| D-Myo-inositol 3,4-bisphosphate | ChEBI | | Inositol 3,4-bisphosphate | ChEBI | | D-Myo-inositol 3,4-bisphosphoric acid | Generator | | Inositol 3,4-bisphosphoric acid | Generator | | 1D-Myo-inositol 3,4-bisphosphoric acid | Generator | | 1D-Myo-inositol 3,4-bis(dihydrogen phosphate) | HMDB | | Inositol 1,2-bisphosphate | HMDB | | Inositol 3,4-diphosphate | HMDB | | Myo-inositol 1,2-bisphosphate | HMDB | | 17-b-Estradiol-3-glucuronide | HMDB, Generator | | 17beta-Estradiol 3-(beta-D-glucuronide) | HMDB | | 17beta-Estradiol 3-(beta-delta-glucuronide) | HMDB | | 17beta-Estradiol 3-glucosiduronic acid | HMDB | | 17beta-Estradiol 3-glucuronide | HMDB | | 17beta-Estradiol-3-glucuronide | HMDB | | 17beta-Hydroxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid | HMDB | | 17beta-Hydroxyestra-1,3,5(10)-trien-3-yl beta-delta-glucopyranosiduronic acid | HMDB | | beta-Estradiol 3-β-D-glucuronide | HMDB | | Estra-1,3,5(10)-triene-3,17beta-diol 3-D-glucuronide | HMDB | | Estra-1,3,5(10)-triene-3,17beta-diol 3-delta-glucuronide | HMDB | | Estradiol glucuronide | HMDB | | Estradiol-17-beta-3-glucuronide | HMDB | | Estradiol-17beta 3-glucuronide | HMDB | | 17-Β-estradiol-3-glucuronide | Generator |
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| Chemical Formula | C24H32O8 |
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| Average Molecular Weight | 448.5061 |
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| Monoisotopic Molecular Weight | 448.209718 |
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| IUPAC Name | (2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(1S,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-5-yl]oxy}oxane-2-carboxylic acid |
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| Traditional Name | (2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(1S,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-5-yl]oxy}oxane-2-carboxylic acid |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@@]12CC[C@H](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/C24H32O8/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/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1 |
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| InChI Key | MUOHJTRCBBDUOW-QXYWQCSFSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Alcohols and polyols |
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| Direct Parent | Inositol phosphates |
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| Alternative Parents | |
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| Substituents | - Inositol phosphate
- Monoalkyl phosphate
- Cyclohexanol
- Alkyl phosphate
- Phosphoric acid ester
- Organic phosphoric acid derivative
- Secondary alcohol
- Polyol
- Organic oxide
- Hydrocarbon derivative
- Aliphatic homomonocyclic compound
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| Molecular Framework | Aliphatic homomonocyclic 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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-05o0-8117900000-bdd0040c22f30cb98ca6 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive | splash10-0f6t-5301149000-d050a38838d064fd4fc3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-05aj-0190800000-0169a74c505ba35b8d52 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ab9-0190100000-ee17d0e62db863115f15 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ab9-1790000000-cfbd3a992d3d5f84b746 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0fdk-1251900000-1ec925ccac5515788fc2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0fk9-1291200000-d4d7a6e72daa5a090ad5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-3190000000-957b40de6016e046a6e9 | Spectrum |
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