Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:14 UTC |
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Update date | 2019-11-26 03:09:56 UTC |
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Primary ID | FDB014378 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Nerolidol |
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Description | Nerolidol, also known as (+/-)-nerolidol or humbertiol?, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Nerolidol is an extremely weak basic (essentially neutral) compound (based on its pKa). Nerolidol is a potentially toxic compound. |
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CAS Number | 7212-44-4 |
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Structure | |
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Synonyms | Synonym | Source |
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(+/-)-nerolidol | HMDB | 3,7,11-Trimethyl-1,6,10-dodecatrien-3-ol | HMDB | 3-Hydroxy-3,7,11-trimethyl-1,6,10-dodecatriene | HMDB | Humbertiol? | HMDB | Melaleucol | HMDB | Peruviol | HMDB | Stirrup | HMDB | Nerolidol, (S-(Z))-isomer | MeSH | Nerolidol, (Z)-isomer | MeSH | Nerolidol | MeSH | Nerolidol, (e)-isomer | MeSH | Nerolidol, (S-(e))-isomer | MeSH | (±)-Nerolidol | manual | 1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl- | biospider |
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Predicted Properties | |
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Chemical Formula | C15H26O |
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IUPAC name | 3,7,11-trimethyldodeca-1,6,10-trien-3-ol |
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InChI Identifier | InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3 |
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InChI Key | FQTLCLSUCSAZDY-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C)=CCCC(C)=CCCC(C)(O)C=C |
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Average Molecular Weight | 222.3663 |
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Monoisotopic Molecular Weight | 222.198365454 |
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Classification |
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Description | belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive 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 | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Farsesane sesquiterpenoid
- Sesquiterpenoid
- Tertiary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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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 - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 81.02%; H 11.78%; O 7.19% | DFC |
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Melting Point | < 25 oC | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-9510000000-a3e895d52dc707efac8d | JSpectraViewer | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-009f-9450000000-0e9301ccd24a06b7cb6b | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0ab9-0490000000-161e693347ad291e0fbd | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0avr-8930000000-9d44e8ed0962b3b4a6e5 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gc0-9200000000-e440a4caa7377830e550 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0090000000-ccfe5910ac69a0881b78 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0fk9-0290000000-472fb15ead3e188bca2a | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0avi-8920000000-8d83134760e8882365f8 | JSpectraViewer |
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External Links |
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ChemSpider ID | 4447568 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 5284507 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 7524 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB35662 |
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CRC / DFC (Dictionary of Food Compounds) ID | JPX01-F:JPX01-F |
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EAFUS ID | 2651 |
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Dr. Duke ID | NEROLIDOL |
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BIGG ID | Not Available |
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KNApSAcK ID | C00003166 |
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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 | rw1009031 |
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SuperScent ID | Not Available |
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Wikipedia ID | Nerolidol |
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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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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Descriptor | ID | Definition | Reference |
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aldose reductase inhibitor | 48550 | An EC 1.1.1.* (oxidoreductase acting on donor CH-OH group, NAD(+) or NADP(+) acceptor) inhibitor that interferes with the action of aldehyde reductase (EC 1.1.1.21). | DUKE | allergenic | 50904 | A chemical compound which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy. | DUKE | anti acne | 50177 | A drug used to treat or prevent skin disorders or for the routine care of skin. | DUKE | anti bacterial | 33282 | A substance that kills or slows the growth of bacteria. | DUKE | anti cariogenic | 52217 | Any substance introduced into a living organism with therapeutic or diagnostic purpose. | DUKE | anti feedant | | | DUKE | anti streptococcic | 33282 | A substance that kills or slows the growth of bacteria. | DUKE | flavor | 48318 | A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell. | DUKE | nematicide | 25491 | A substance used to destroy pests of the phylum Nematoda (roundworms). | DUKE | perfumery | 48318 | A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell. | DUKE | pesticide | 25944 | Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. | DUKE |
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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 | Flavor | Citations |
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floral |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| green |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| waxy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| citrus |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| woody |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004). — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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