Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:13:47 UTC |
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Update date | 2019-11-26 03:16:19 UTC |
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Primary ID | FDB018559 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | (R)-6'-O-(4-Geranyloxy-2-hydroxycinnamoyl)-marmin |
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Description | (R)-6'-O-(4-Geranyloxy-2-hydroxycinnamoyl)-marmin belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review a small amount of articles have been published on (R)-6'-O-(4-Geranyloxy-2-hydroxycinnamoyl)-marmin. |
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CAS Number | 142628-36-2 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C38H46O8 |
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IUPAC name | (6E)-2-hydroxy-2,6-dimethyl-8-[(2-oxo-2H-chromen-7-yl)oxy]oct-6-en-3-yl (2E)-3-(4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2-hydroxyphenyl)prop-2-enoate |
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InChI Identifier | InChI=1S/C38H46O8/c1-26(2)8-7-9-27(3)20-22-43-31-15-11-29(33(39)24-31)13-18-37(41)46-35(38(5,6)42)17-10-28(4)21-23-44-32-16-12-30-14-19-36(40)45-34(30)25-32/h8,11-16,18-21,24-25,35,39,42H,7,9-10,17,22-23H2,1-6H3/b18-13+,27-20+,28-21+ |
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InChI Key | GHUBHRMKAZWBIH-IPXVTYHMSA-N |
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Isomeric SMILES | CC(C)=CCC\C(C)=C\COC1=CC=C(\C=C\C(=O)OC(CC\C(C)=C\COC2=CC=C3C=CC(=O)OC3=C2)C(C)(C)O)C(O)=C1 |
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Average Molecular Weight | 630.767 |
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Monoisotopic Molecular Weight | 630.319268448 |
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Classification |
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Description | Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. |
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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 | Terpene lactones |
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Direct Parent | Terpene lactones |
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Alternative Parents | |
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Substituents | - Terpene lactone
- Cinnamic acid or derivatives
- Hydroxycinnamic acid
- Hydroxycinnamic acid or derivatives
- Cinnamic acid ester
- Coumarin
- Aromatic monoterpenoid
- Benzopyran
- Bicyclic monoterpenoid
- Monoterpenoid
- 1-benzopyran
- Phenoxy compound
- Phenol ether
- Styrene
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Phenol
- Pyranone
- Monocyclic benzene moiety
- Fatty acyl
- Benzenoid
- Pyran
- Enoate ester
- Heteroaromatic compound
- Tertiary alcohol
- Alpha,beta-unsaturated carboxylic ester
- Lactone
- Carboxylic acid ester
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Oxacycle
- Ether
- Carboxylic acid derivative
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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 | 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 | (R)-6'-O-(4-Geranyloxy-2-hydroxycinnamoyl)-marmin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0aor-9361022000-e737e9607c1737f23372 | Spectrum | Predicted GC-MS | (R)-6'-O-(4-Geranyloxy-2-hydroxycinnamoyl)-marmin, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | (R)-6'-O-(4-Geranyloxy-2-hydroxycinnamoyl)-marmin, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | (R)-6'-O-(4-Geranyloxy-2-hydroxycinnamoyl)-marmin, TMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | (R)-6'-O-(4-Geranyloxy-2-hydroxycinnamoyl)-marmin, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | (R)-6'-O-(4-Geranyloxy-2-hydroxycinnamoyl)-marmin, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | (R)-6'-O-(4-Geranyloxy-2-hydroxycinnamoyl)-marmin, TBDMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | (R)-6'-O-(4-Geranyloxy-2-hydroxycinnamoyl)-marmin, "(R)-6'-O-(4-Geranyloxy-2-hydroxycinnamoyl)-marmin,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 | splash10-06sj-0493327000-669269a170b25a661769 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05n1-2894201000-d2ca98dbc40894ae6657 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014j-4942020000-d751b7f9e46de2b77281 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01t9-0636319000-d706a7768a1cc8e681cb | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0923201000-ae3c4e4b52557e68e1f0 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-0901000000-2e287cf83c508e21ca88 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0602809000-f66f19d7022d5fe9e398 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03fr-0912100000-7c0ba206b33415dac7c6 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03e9-0900000000-7f6e7e52662cb3853095 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-02cs-3876519000-db54e00ec11515a3fe4e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9100000000-d0c5b57dc931f696cfdf | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-07c6-9410000000-a2f8a33d6686077a6b35 | 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 | HMDB39061 |
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CRC / DFC (Dictionary of Food Compounds) ID | HGJ58-C:LLP19-W |
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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 | C00019931 |
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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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