| Record Information |
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| Version | 1.0 |
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| Creation Date | 2020-02-10 19:46:47 UTC |
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| Update Date | 2020-03-23 18:40:47 UTC |
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| BMDB ID | BMDB0063699 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 17alpha-Estradiol 3-sulfate |
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| Description | 17alpha-estradiol-3-sulfate, also known as 17a-estradiol-3-sulphuric acid, belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton. Based on a literature review a small amount of articles have been published on 17alpha-estradiol-3-sulfate. |
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| Structure | |
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| Synonyms | | Value | Source |
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| 17a-Estradiol-3-sulfate | Generator | | 17a-Estradiol-3-sulfuric acid | Generator | | 17a-Estradiol-3-sulphate | Generator | | 17a-Estradiol-3-sulphuric acid | Generator | | 17alpha-Estradiol-3-sulfuric acid | Generator | | 17alpha-Estradiol-3-sulphate | Generator | | 17alpha-Estradiol-3-sulphuric acid | Generator | | 17Α-estradiol-3-sulfate | Generator | | 17Α-estradiol-3-sulfuric acid | Generator | | 17Α-estradiol-3-sulphate | Generator | | 17Α-estradiol-3-sulphuric acid | Generator | | 17alpha-Estradiol 3-sulfate | HMDB | | 17alpha-Estradiol 3-sulphate | HMDB | | 17alpha-Estradiol sulfate | HMDB | | 17alpha-Estradiol sulphate | HMDB | | 17α-Estradiol 3-sulfate | HMDB | | 17α-Estradiol 3-sulphate | HMDB | | 17α-Estradiol sulfate | HMDB | | 17α-Estradiol sulphate | HMDB | | Estradiol 3-sulfate | HMDB | | Estradiol 3-sulphate | HMDB |
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| Chemical Formula | C18H24O5S |
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| Average Molecular Weight | 352.45 |
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| Monoisotopic Molecular Weight | 352.134445047 |
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| IUPAC Name | [(1S,10R,11S,14R,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-5-yl]oxidanesulfonic acid |
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| Traditional Name | [(1S,10R,11S,14R,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-5-yl]oxidanesulfonic 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(OS(O)(=O)=O)C=C3CC[C@@]21[H] |
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| InChI Identifier | InChI=1S/C18H24O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,17-,18+/m1/s1 |
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| InChI Key | QZIGLSSUDXBTLJ-SFFUCWETSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached 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 | Sulfated steroids |
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| Direct Parent | Sulfated steroids |
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| Alternative Parents | |
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| Substituents | - Sulfated steroid skeleton
- Estrane-skeleton
- Hydroxysteroid
- 17-hydroxysteroid
- Phenanthrene
- Arylsulfate
- Tetralin
- Benzenoid
- Sulfuric acid monoester
- Sulfate-ester
- Sulfuric acid ester
- Organic sulfuric acid or derivatives
- Cyclic alcohol
- Secondary alcohol
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Alcohol
- Organic oxygen compound
- Aromatic homopolycyclic compound
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| Molecular Framework | Aromatic homopolycyclic compounds |
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| External Descriptors | Not Available |
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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 | Not Available |
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