| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:29:36 UTC |
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| Update date | 2017-01-19 02:36:18 UTC |
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| FoodComEx ID | PC000277 |
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| FoodDB Record | FDB022235 |
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| Chemical Information |
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| Name | Pregnenolone sulfate |
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| Description | Pregnenolone sulfate, a neurosteroid, is a metabolite of Pregnenolone. It is found in the brain and central nervous system. [HMDB] |
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| CAS Number | 1247-64-9 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 5-Pregnen-3b-sulfate-20-one | hmdb | | 5-Pregnen-3b-sulphate-20-one | HMDB | | Pregn-5-en-20-on-3b-yl sulfurate | hmdb | | Pregn-5-en-20-on-3b-yl sulfuric acid | hmdb | | Pregn-5-en-20-one-3b-yl sulfate | hmdb | | Pregn-5-en-20-one-3b-yl sulphate | HMDB | | Pregnenolone 3-sulfate | hmdb | | Pregnenolone 3-sulphate | HMDB | | Pregnenolone 3b-sulfate | hmdb | | Pregnenolone 3b-sulphate | HMDB | | Pregnenolone hydrogen sulfate | hmdb | | Pregnenolone hydrogen sulphate | HMDB | | Pregnenolone monosulfate | hmdb | | Pregnenolone monosulphate | HMDB | | Pregnenolone sulfate | hmdb | | Pregnenolone sulfic acid | hmdb | | Pregnenolone sulphate | HMDB |
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| Chemical Formula | C21H32O5S |
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| IUPAC name | [(1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxidanesulfonic acid |
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| InChI Identifier | InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15?,16-,17+,18-,19-,20-,21+/m0/s1 |
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| InChI Key | DIJBBUIOWGGQOP-OZIWPBGVSA-N |
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| Isomeric SMILES | [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CC(CC[C@]12C)OS(O)(=O)=O |
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| Average Molecular Weight | 396.541 |
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| Monoisotopic Molecular Weight | 396.197044824 |
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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
- 20-oxosteroid
- Pregnane-skeleton
- Oxosteroid
- Delta-5-steroid
- Sulfuric acid ester
- Sulfuric acid monoester
- Sulfate-ester
- Alkyl sulfate
- Organic sulfuric acid or derivatives
- Ketone
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Carbonyl group
- Organic oxygen compound
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic homopolycyclic compounds |
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| External Descriptors | Not Available |
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| Physico-Chemical Properties - Experimental |
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| Property | Value | Reference |
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| Experimental logP | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Melting Point | Not Available | |
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| Foods of Origin |
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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Production Data |
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| Production Method | commercial |
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| Production Method Reference | Not Available |
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| Production Method Reference File | Not Available |
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| Quantity Available | Production upon request, up to 50 mg |
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| Delivery Time | Not Available |
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| Storage Form | solid |
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| Storage Conditions | -80°C |
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| Stability | Not Available |
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| Purity | Not Available |
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| Spectra |
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| Spectral Data Upon Request | Not Available |
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| Provider Information |
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| Commercial Vendors |
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| Not Available |
