| Record Information |
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| Version | 3.6 |
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| Creation Date | 2009-07-25 00:04:09 UTC |
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| Update Date | 2016-02-11 01:25:08 UTC |
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| HMDB ID | HMDB12622 |
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| Secondary Accession Numbers | None |
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| Metabolite Identification |
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| Common Name | 2-Hydroxyestrone sulfate |
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| Description | 2-Hydroxyestrone sulfate is a sulfate derivative of Estrone. Estrone (also oestrone) is an estrogenic hormone secreted by the ovary. Its molecular formula is C18H22O2. estrone has a melting point of 254.5 degrees Celsius. estrone is one of the three estrogens, which also include estriol and estradiol. estrone is the least prevalent of the three hormones, estradiol being prevalent almost always in a female body, estriol being prevalent primarily during pregnancy. estrone sulfate is relevant to health and disease due to its conversion to estrone sulfate, a long-lived derivative of estrone. estrone sulfate acts as a pool of estrone which can be converted as needed to the more active estradiol. |
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| Structure | |
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| Synonyms | | Value | Source |
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| 1,3,5(10)-Triene-2,3-diol-17-one 3-sulfate | HMDB | | 1,3,5(10)-Triene-2,3-diol-17-one 3-sulphate | HMDB | | 2,3-Dihydroxyestra-1,3,5(10)-trien-17-one 3-sulfate | HMDB | | 2,3-Dihydroxyestra-1,3,5(10)-trien-17-one 3-sulphate | HMDB | | 2HEn-3S | HMDB | | Catecholestrogen sulfate | HMDB | | Catecholestrogen sulphate | HMDB |
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| Chemical Formula | C18H21O6S |
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| Average Molecular Weight | 365.421 |
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| Monoisotopic Molecular Weight | 365.105884094 |
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| IUPAC Name | (15S)-4-hydroxy-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-5-yl sulfate |
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| Traditional Name | (15S)-4-hydroxy-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-5-yl sulfate |
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| CAS Registry Number | 1240-04-6 |
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| SMILES | C[C@]12CCC3C(CCC4=C3C=C(O)C(OS([O-])(=O)=O)=C4)C1CCC2=O |
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| InChI Identifier | InChI=1S/C18H22O6S/c1-18-7-6-11-12(14(18)4-5-17(18)20)3-2-10-8-16(24-25(21,22)23)15(19)9-13(10)11/h8-9,11-12,14,19H,2-7H2,1H3,(H,21,22,23)/p-1/t11?,12?,14?,18-/m0/s1 |
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| InChI Key | InChIKey=DTMWSKSAMRZGQH-PEDDLLMLSA-M |
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| Chemical Taxonomy |
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| Description | This compound 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
- 3-sulfated steroid
- Sulfated steroid skeleton
- Oxosteroid
- 17-oxosteroid
- Hydroxysteroid
- 2-hydroxysteroid
- Estrane-skeleton
- Phenanthrene
- Tetralin
- Sulfuric acid monoester
- Benzenoid
- Sulfuric acid ester
- Sulfate-ester
- Organic sulfuric acid or derivatives
- Ketone
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Organic anion
- 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 | Expected but not Quantified |
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| Origin | - Drug or steroid metabolite
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| Biofunction | - Cell signaling
- Fuel and energy storage
- Fuel or energy source
- Membrane integrity/stability
- Waste products
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| Application | - Nutrients
- Stabilizers
- Surfactants and Emulsifiers
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| Cellular locations | - Cytoplasm
- Extracellular
- 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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