Record Information |
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Version | 1.0 |
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Creation date | 2020-04-20 19:19:42 UTC |
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Update date | 2020-04-21 18:03:16 UTC |
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Primary ID | FDB112304 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Glycyrrhetinic acid |
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Description | Glycyrrhetinic acid, also known as glycyrrhetinate or biosone, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Glycyrrhetinic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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CAS Number | Not Available |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C30H46O4 |
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IUPAC name | (2S,4aS,6aS,6bR,10S,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid |
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InChI Identifier | InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19?,21?,22-,23?,26+,27-,28-,29+,30+/m0/s1 |
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InChI Key | MPDGHEJMBKOTSU-WFJWTYAKSA-N |
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Isomeric SMILES | CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O |
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Average Molecular Weight | 470.6838 |
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Monoisotopic Molecular Weight | 470.33960996 |
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Classification |
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Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Cyclohexenone
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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 | |
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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 | Glycyrrhetinic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4l-0217900000-aadc516f5cfd224a8c71 | Spectrum | Predicted GC-MS | Glycyrrhetinic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0f6t-0000192000-c460e8d231076de78a05 | Spectrum | Predicted GC-MS | Glycyrrhetinic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - ESI-TOF 10V, Negative | splash10-0a4i-0000930000-25139768b4507e334b4a | 2018-05-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - ESI-TOF 20V, Negative | splash10-0a4i-0000930000-25139768b4507e334b4a | 2018-05-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - ESI-TOF 50V, Negative | splash10-00or-0000900000-ada4fdd603d1852beae8 | 2018-05-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - ESI-TOF 40V, Negative | splash10-014i-0000900000-276dcd237f3df1b55bf7 | 2018-05-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - ESI-TOF , Negative | splash10-014i-0000911000-952bbb171fba142dba69 | 2018-05-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - ESI-TOF 10V, Negative | splash10-014u-0000700009-50048523dd30a3c69126 | 2018-05-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - ESI-TOF 30V, Negative | splash10-014u-0000700009-50048523dd30a3c69126 | 2018-05-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - ESI-TOF 10V, Negative | splash10-014i-0000900000-125f02720b2a01ba256e | 2018-05-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - ESI-TOF 20V, Negative | splash10-014i-0000900000-6466c540accc2a7ad380 | 2018-05-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - ESI-TOF 50V, Negative | splash10-00or-0000900000-ada4fdd603d1852beae8 | 2018-05-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - ESI-TOF 40V, Negative | splash10-014i-0000900000-276dcd237f3df1b55bf7 | 2018-05-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - ESI-TOF , Negative | splash10-014i-0000911000-952bbb171fba142dba69 | 2018-05-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - ESI-TOF 10V, Negative | splash10-014u-0000700009-50048523dd30a3c69126 | 2018-05-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - ESI-TOF 30V, Negative | splash10-014i-0000900000-c50958d1a751bbfbca79 | 2018-05-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-qTof , Positive | splash10-03dj-9781100000-4553bbbe9a30a0391bb4 | 2018-05-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QFT , negative | splash10-014i-0000900000-027d29bdfec0cb682eab | 2018-05-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QFT , negative | splash10-014i-0000900000-7d4a004adc92eda07905 | 2018-05-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QFT , negative | splash10-014i-0000900000-04e795c32f4f79f139f3 | 2018-05-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QFT , negative | splash10-0a6r-0004900000-5d9468128c8fc0642c7d | 2018-05-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0000900000-9677a3bedc1d92d76314 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0pdr-0001900000-29bf26f4b3b6b73752a8 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ar0-1609800000-2dedffb68814f07143d4 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0000900000-612624a459b00afd684c | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0kxr-0000900000-6cf44557b5b0900d64ee | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0pb9-1001900000-918ef5666b6581adc583 | 2017-09-01 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 600 MHz, 100%_DMSO, experimental) | | Spectrum | 2D NMR | [1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, 100%_DMSO, experimental) | | Spectrum |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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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 | Not Available |
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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 | Not Available |
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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 | 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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