Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:30 UTC |
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Update date | 2019-11-26 03:07:54 UTC |
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Primary ID | FDB013042 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | 3-O-trans-Coumaroylmaslinic acid |
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Description | 3-O-cis-Coumaroylmaslinic acid 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 3-O-cis-Coumaroylmaslinic acid. |
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CAS Number | 35482-91-8 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C39H54O6 |
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IUPAC name | 11-hydroxy-10-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid |
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InChI Identifier | InChI=1S/C39H54O6/c1-34(2)18-20-39(33(43)44)21-19-37(6)26(27(39)22-34)13-14-30-36(5)23-28(41)32(35(3,4)29(36)16-17-38(30,37)7)45-31(42)15-10-24-8-11-25(40)12-9-24/h8-13,15,27-30,32,40-41H,14,16-23H2,1-7H3,(H,43,44)/b15-10- |
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InChI Key | KWLOAKAXMOYBRK-GDNBJRDFSA-N |
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Isomeric SMILES | CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)\C=C/C6=CC=C(O)C=C6)C(C)(C)C5CCC34C)C2C1)C(O)=O |
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Average Molecular Weight | 618.855 |
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Monoisotopic Molecular Weight | 618.392039459 |
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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
- Coumaric acid ester
- Cinnamic acid or derivatives
- Coumaric acid or derivatives
- Cinnamic acid ester
- Hydroxycinnamic acid or derivatives
- Styrene
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Phenol
- Monocyclic benzene moiety
- Fatty acyl
- Benzenoid
- Dicarboxylic acid or derivatives
- Alpha,beta-unsaturated carboxylic ester
- Cyclic alcohol
- Enoate ester
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid
- Carboxylic acid derivative
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic 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 | 3-O-trans-Coumaroylmaslinic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0ktb-0309723000-aeafbbe58e6d439cb8ce | Spectrum | Predicted GC-MS | 3-O-trans-Coumaroylmaslinic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-004i-3303339000-c1e683b82df090fb19dd | Spectrum | Predicted GC-MS | 3-O-trans-Coumaroylmaslinic acid, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 3-O-trans-Coumaroylmaslinic acid, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 3-O-trans-Coumaroylmaslinic acid, TMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 3-O-trans-Coumaroylmaslinic acid, TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 3-O-trans-Coumaroylmaslinic acid, TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 3-O-trans-Coumaroylmaslinic acid, TMS_3_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 3-O-trans-Coumaroylmaslinic acid, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 3-O-trans-Coumaroylmaslinic acid, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 3-O-trans-Coumaroylmaslinic acid, TBDMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 3-O-trans-Coumaroylmaslinic acid, TBDMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 3-O-trans-Coumaroylmaslinic acid, TBDMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 3-O-trans-Coumaroylmaslinic acid, TBDMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 3-O-trans-Coumaroylmaslinic acid, "3-O-cis-Coumaroylmaslinic acid,1TMS,#1" TMS, 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 | splash10-0lka-0500749000-337a05ce7dccadde439b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052b-0700942000-7de6c2d943b656934eb8 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a6s-1403900000-f9e77fe9054be02f0d6f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01b9-0400459000-82d0f493b753ab62ff14 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05i0-0600941000-8302aa08ef6a77b437c8 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004j-1600900000-bf1c92f78e48486b2965 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0000109000-502154c9c2dab6e679a4 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0900401000-bee99bb7ec097e72b84d | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-0900000000-2a42c85248c10ec5292e | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0000329000-d99c5969767868936508 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0732923000-c53f966b465aafb12eac | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kr-1870901000-34645b82d463af024e30 | 2021-09-24 | 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 | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | HNX65-R:HNX75-U |
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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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