| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2010-04-08 22:05:39 UTC |
|---|
| Update date | 2019-08-01 18:41:46 UTC |
|---|
| Primary ID | FDB003084 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Chemical Information |
|---|
| FooDB Name | (25S)-12-Ketoporrigenin |
|---|
| Description | 12-Ketoporrigenin belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 12-Ketoporrigenin is an extremely weak basic (essentially neutral) compound (based on its pKa). |
|---|
| CAS Number | 189014-45-7 |
|---|
| Structure | |
|---|
| Synonyms | | Synonym | Source |
|---|
| Not Available | Not Available |
|
|---|
| Predicted Properties | Not Available |
|---|
| Chemical Formula | C27H42O5 |
|---|
| IUPAC name | |
|---|
| InChI Identifier | InChI=1S/C27H42O5/c1-14-5-8-27(31-13-14)15(2)24-22(32-27)11-19-17-10-21(29)20-9-16(28)6-7-25(20,3)18(17)12-23(30)26(19,24)4/h14-22,24,28-29H,5-13H2,1-4H3 |
|---|
| InChI Key | AEDBOXCTQDATMF-UHFFFAOYSA-N |
|---|
| Isomeric SMILES | CC1C2C(CC3C4CC(O)C5CC(O)CCC5(C)C4CC(=O)C23C)OC11CCC(C)CO1 |
|---|
| Average Molecular Weight | 446.6194 |
|---|
| Monoisotopic Molecular Weight | 446.303224454 |
|---|
| Classification |
|---|
| Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Prenol lipids |
|---|
| Sub Class | Triterpenoids |
|---|
| Direct Parent | Triterpenoids |
|---|
| Alternative Parents | Not Available |
|---|
| Substituents | Not Available |
|---|
| Molecular Framework | Aliphatic heteropolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Ontology |
|---|
| Ontology | No ontology term |
|---|
| Physico-Chemical Properties - Experimental |
|---|
| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
|---|
| Physical state | Not Available | |
|---|
| Physical Description | Not Available | |
|---|
| Mass Composition | C 72.61%; H 9.48%; O 17.91% | DFC |
|---|
| Melting Point | Not Available | |
|---|
| Boiling Point | Not Available | |
|---|
| Experimental Water Solubility | Not Available | |
|---|
| Experimental logP | Not Available | |
|---|
| Experimental pKa | Not Available | |
|---|
| Isoelectric point | Not Available | |
|---|
| Charge | Not Available | |
|---|
| Optical Rotation | [a]25D -31 (c, 0.003 in CHCl3) | DFC |
|---|
| Spectroscopic UV Data | Not Available | |
|---|
| Density | Not Available | |
|---|
| Refractive Index | Not Available | |
|---|
|
|---|
| Spectra |
|---|
| Spectra | |
|---|
| EI-MS/GC-MS | Not Available |
|---|
| MS/MS | Not Available |
|---|
| NMR | Not Available |
|---|
| External Links |
|---|
| ChemSpider ID | Not Available |
|---|
| ChEMBL ID | Not Available |
|---|
| KEGG Compound ID | Not Available |
|---|
| Pubchem Compound ID | Not Available |
|---|
| Pubchem Substance ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| Phenol-Explorer ID | Not Available |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | HMDB31079 |
|---|
| CRC / DFC (Dictionary of Food Compounds) ID | CPY60-C:CQO11-X |
|---|
| EAFUS ID | Not Available |
|---|
| Dr. Duke ID | Not Available |
|---|
| BIGG ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| HET ID | Not Available |
|---|
| Food Biomarker Ontology | Not Available |
|---|
| VMH ID | Not Available |
|---|
| Flavornet ID | Not Available |
|---|
| GoodScent ID | Not Available |
|---|
| SuperScent ID | Not Available |
|---|
| Wikipedia ID | Not Available |
|---|
| Phenol-Explorer Metabolite ID | Not Available |
|---|
| Duplicate IDS | Not Available |
|---|
| Old DFC IDS | Not Available |
|---|
| Associated Foods |
|---|
| Food | Content Range | Average | Reference |
|---|
| Food | | | Reference |
|---|
|
| Biological Effects and Interactions |
|---|
| Health Effects / Bioactivities | Not Available |
|---|
| Enzymes | Not Available |
|---|
| Pathways | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Biosynthesis | Not Available |
|---|
| Organoleptic Properties |
|---|
| Flavours | Not Available |
|---|
| Files |
|---|
| MSDS | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| General Reference | Not Available |
|---|
| Content Reference | |
|---|
