Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:03 UTC |
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Update date | 2019-11-26 03:12:14 UTC |
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Primary ID | FDB015804 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Ceanothenic acid |
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Description | Ceanothenic acid, also known as ceanothenate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Ceanothenic acid is a weakly acidic 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 | C29H42O4 |
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IUPAC name | (1S,2R,9S,13R,15R,18S)-2,6,6,9-tetramethyl-15-(prop-1-en-2-yl)pentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icos-7-ene-1,18-dicarboxylic acid |
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InChI Identifier | InChI=1S/C29H42O4/c1-17(2)18-9-12-28(23(30)31)15-16-29(24(32)33)19(22(18)28)7-8-21-26(5)14-13-25(3,4)20(26)10-11-27(21,29)6/h13-14,18-22H,1,7-12,15-16H2,2-6H3,(H,30,31)(H,32,33)/t18-,19+,20?,21?,22?,26-,27+,28-,29+/m0/s1 |
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InChI Key | CMDOQXSBVNWCEM-JEPMADDYSA-N |
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Isomeric SMILES | [H][C@]12CCC3[C@@]4(C)C=CC(C)(C)C4CC[C@@]3(C)[C@@]1(CC[C@]1(CC[C@H](C21)C(C)=C)C(O)=O)C(O)=O |
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Average Molecular Weight | 454.6414 |
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Monoisotopic Molecular Weight | 454.308309832 |
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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 | Not Available |
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Substituents | Not Available |
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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 | 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 | Ceanothenic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0570-0711900000-942bd15126062b106c1b | Spectrum | Predicted GC-MS | Ceanothenic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001i-2300390000-f330143a75f1ed06b098 | Spectrum | Predicted GC-MS | Ceanothenic 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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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0002900000-0ee50c946885625fc6fd | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0bt9-0109800000-f86956aef6be3c4c4af6 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0iki-2439200000-64bc191549d9288c7ca2 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0zfr-0000900000-a0b1a92ad911707cbd0c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0005900000-cb80a1b037a8e94fa786 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0296-0009500000-ab4b164eb11abfdc5c73 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0002900000-9ae87517123d715c93f3 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a5i-3109700000-400f7f2ec591be37fe9e | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kf-8910100000-d0a390ddb2f35b4ed635 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0000900000-f1e50cbc29fd693b50b2 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0zfr-0000900000-b7e315b5ea62ab9d201d | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0zfu-0005900000-5e221d193c863971ed92 | 2021-09-25 | 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 | HMDB36850 |
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CRC / DFC (Dictionary of Food Compounds) ID | KJL46-J:KJL46-J |
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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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