| Record Information |
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| Version | 1.0 |
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| Creation date | 2011-09-21 00:37:10 UTC |
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| Update date | 2015-07-21 06:57:57 UTC |
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| Primary ID | FDB023943 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Previtamin D3 |
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| Description | Previtamin D3 belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane. Previtamin D3 is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| CAS Number | 1173-13-3 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| (3beta,6Z)-9,10-Secocholesta-5(10),6,8-trien-3-ol | hmdb | | (6Z)-(3S)-9,10-seco-5(10),6,8-cholestatrien-3-ol | hmdb | | previtamin D_3 / precholecalciferol / (6Z)-tacalciol | hmdb | | Previtamin D(3) | hmdb |
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| Predicted Properties | |
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| Chemical Formula | C27H44O |
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| IUPAC name | (1S)-3-{2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]ethenyl}-4-methylcyclohex-3-en-1-ol |
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| InChI Identifier | InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3/t21-,24+,25-,26?,27-/m1/s1 |
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| InChI Key | YUGCAAVRZWBXEQ-CJJWQTMXSA-N |
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| Isomeric SMILES | [H][C@@](C)(CCCC(C)C)[C@@]1([H])CCC2C(C=CC3=C(C)CC[C@]([H])(O)C3)=CCC[C@]12C |
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| Average Molecular Weight | 384.6377 |
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| Monoisotopic Molecular Weight | 384.33921603 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane. |
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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 | Vitamin D and derivatives |
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| Direct Parent | Vitamin D and derivatives |
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| Alternative Parents | |
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| Substituents | - Triterpenoid
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- 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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| Ontology | No ontology term |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
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| Physical state | Solid | |
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| Physical Description | Not Available | |
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| Mass Composition | Not Available | |
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| Melting Point | Not Available | |
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| Boiling Point | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Experimental logP | Not Available | |
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| Experimental pKa | Not Available | |
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| Isoelectric point | Not Available | |
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| Charge | Not Available | |
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| Optical Rotation | Not Available | |
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| Spectroscopic UV Data | Not Available | |
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| Density | Not Available | |
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| Refractive Index | Not Available | |
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| Spectra |
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| Spectra | Not Available |
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| External Links |
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| ChemSpider ID | 9375051 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | C07711 |
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| Pubchem Compound ID | 11199982 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB06500 |
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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 | 2288991 |
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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 | Previtamin D3 |
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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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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | Not Available |
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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 | Not Available |
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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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