Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:20 UTC |
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Update date | 2019-11-26 03:07:31 UTC |
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Primary ID | FDB012748 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 19-Methoxypomolic acid 3-arabinoside |
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Description | 19-Methoxypomolic acid 3-arabinoside belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on 19-Methoxypomolic acid 3-arabinoside. |
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CAS Number | 243470-00-0 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C36H58O8 |
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IUPAC name | methyl 1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate |
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InChI Identifier | InChI=1S/C36H58O8/c1-20-11-16-36(30(40)42-8)18-17-33(5)21(28(36)35(20,7)41)9-10-24-32(4)14-13-25(31(2,3)23(32)12-15-34(24,33)6)44-29-27(39)26(38)22(37)19-43-29/h9,20,22-29,37-39,41H,10-19H2,1-8H3 |
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InChI Key | ZCWVJVNYHGWIEF-UHFFFAOYSA-N |
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Isomeric SMILES | COC(=O)C12CCC(C)C(C)(O)C1C1=CCC3C4(C)CCC(OC5OCC(O)C(O)C5O)C(C)(C)C4CCC3(C)C1(C)CC2 |
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Average Molecular Weight | 618.8409 |
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Monoisotopic Molecular Weight | 618.413168832 |
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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
- Glycosyl compound
- O-glycosyl compound
- Monosaccharide
- Oxane
- Cyclic alcohol
- Methyl ester
- Tertiary alcohol
- Carboxylic acid ester
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Monocarboxylic acid or derivatives
- Acetal
- Carboxylic acid derivative
- Polyol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Alcohol
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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 | Industrial application: Biological role: |
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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 | 19-Methoxypomolic acid 3-arabinoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0uxr-3200396000-e049d4224c6de533844e | Spectrum | Predicted GC-MS | 19-Methoxypomolic acid 3-arabinoside, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 19-Methoxypomolic acid 3-arabinoside, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 19-Methoxypomolic acid 3-arabinoside, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 19-Methoxypomolic acid 3-arabinoside, TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 19-Methoxypomolic acid 3-arabinoside, TMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 19-Methoxypomolic acid 3-arabinoside, TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 19-Methoxypomolic acid 3-arabinoside, TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 19-Methoxypomolic acid 3-arabinoside, TMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 19-Methoxypomolic acid 3-arabinoside, TMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 19-Methoxypomolic acid 3-arabinoside, TMS_2_6, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 19-Methoxypomolic acid 3-arabinoside, TMS_3_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 19-Methoxypomolic acid 3-arabinoside, TMS_3_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 19-Methoxypomolic acid 3-arabinoside, TMS_3_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 19-Methoxypomolic acid 3-arabinoside, TMS_3_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 19-Methoxypomolic acid 3-arabinoside, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 19-Methoxypomolic acid 3-arabinoside, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 19-Methoxypomolic acid 3-arabinoside, TBDMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 19-Methoxypomolic acid 3-arabinoside, TBDMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 19-Methoxypomolic acid 3-arabinoside, TBDMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 19-Methoxypomolic acid 3-arabinoside, TBDMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 19-Methoxypomolic acid 3-arabinoside, TBDMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 19-Methoxypomolic acid 3-arabinoside, TBDMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 19-Methoxypomolic acid 3-arabinoside, TBDMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 19-Methoxypomolic acid 3-arabinoside, TBDMS_2_6, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | 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 | splash10-0gbi-0000925000-c276ad0bb18e3021de05 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0000900000-dcd6507a167c26354321 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-1111900000-e35ab10b338899543419 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-2100957000-14d593feb1cfae77a6b5 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014r-1100910000-f7143e0f29b94d55d91b | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0gdl-3000900000-2241cab97b209fb52218 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0000029000-61137df092dae3ebf827 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-7300955000-383460f75a4134813b4c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-2000009000-d28926405016c936f926 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0000902000-9ad225c4eb344be45f70 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-066r-0201901000-14f1e5c1b1a4d542dbb2 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-3934100000-d337b773ac60e901e667 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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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 | HMDB34374 |
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CRC / DFC (Dictionary of Food Compounds) ID | JVC29-I:HKO60-Y |
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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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