| Record Information |
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| Version | 1.0 |
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| Creation date | 2011-09-21 00:26:45 UTC |
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| Update date | 2017-03-11 23:00:21 UTC |
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| Primary ID | FDB023238 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 3a,7a-Dihydroxy-5b-cholestanate |
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| Description | 20 alpha-dihydroxyprogesterone is a biologically weaker progestin. Progestin facilitates estrogen induction of the preovulatory luteinizing hormone (LH) surge. It is known that 20 alpha-dihydroxyprogesterone is increased at midcycle but its importance in regulating LH has not been studied. Howevever periovulatory levels of 20 alpha-dihydroxyprogesterone do not play a role in modulating the estrogen-induced bioactive LH surge. (PMID:2245841) [HMDB] |
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| CAS Number | 652-69-7 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C21H32O3 |
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| IUPAC name | (1S,2R,10R,11S,14S,15S)-14-hydroxy-14-(2-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one |
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| InChI Identifier | InChI=1S/C21H32O3/c1-19-8-5-15(23)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20,24)11-12-22/h13,16-18,22,24H,3-12H2,1-2H3/t16-,17+,18+,19+,20+,21+/m1/s1 |
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| InChI Key | ABBVGECYEGYVPY-CEGNMAFCSA-N |
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| Isomeric SMILES | [H][C@@]12CC[C@](O)(CCO)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |
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| Average Molecular Weight | 332.477 |
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| Monoisotopic Molecular Weight | 332.23514489 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone. |
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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 | Hydroxysteroids |
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| Direct Parent | 21-hydroxysteroids |
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| Alternative Parents | |
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| Substituents | - Progestogin-skeleton
- 21-hydroxysteroid
- Pregnane-skeleton
- 3-oxo-delta-4-steroid
- 3-oxosteroid
- 17-hydroxysteroid
- Oxosteroid
- Delta-4-steroid
- Cyclohexenone
- Cyclic alcohol
- Tertiary alcohol
- Cyclic ketone
- Ketone
- Primary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Alcohol
- Organooxygen compound
- Organic oxide
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic homopolycyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Disposition | Route of exposure: Biological location: Source: |
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| Process | Naturally occurring process: |
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| Role | Biological role: Industrial application: |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| Predicted GC-MS | 3a,7a-Dihydroxy-5b-cholestanate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0zfr-1449000000-bfa16ef83b90784d40a1 | Spectrum | | Predicted GC-MS | 3a,7a-Dihydroxy-5b-cholestanate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03di-0012900000-349e5a97e3325197fb2d | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0039000000-4652fc5a5294ba58b6cb | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kb-1294000000-45676693ab4540441aa8 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000e-0790000000-d49b24da1e0d33760603 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0019000000-ddefd96e63616438bd3c | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0f89-2049000000-aee0d0194e639b1a9cb1 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052r-1093000000-b3765702e3dbc4293fab | 2017-09-01 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 96976 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 107835 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | 16577 |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB03851 |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | Not Available |
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| BIGG ID | 44035 |
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| KNApSAcK ID | Not Available |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | |
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| Pathways | Not Available |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | Not Available |
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| Files |
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| MSDS | show |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | |
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