| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 21:16:10 UTC |
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| Update Date | 2016-11-09 01:17:46 UTC |
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| Accession Number | CHEM023746 |
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| Identification |
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| Common Name | (3R)-Linalyl diphosphate |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| [({[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy}(hydroxy)phosphoryl)oxy]phosphonate | Generator | | (3R)-Linalyl diphosphoric acid | Generator |
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| Chemical Formula | C10H20O7P2 |
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| Average Molecular Mass | 314.209 g/mol |
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| Monoisotopic Mass | 314.068 g/mol |
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| CAS Registry Number | 97170-26-8 |
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| IUPAC Name | [({[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid |
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| Traditional Name | {[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy(hydroxy)phosphoryl}oxyphosphonic acid |
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| SMILES | CC(C)=CCC[C@@](C)(OP(O)(=O)OP(O)(O)=O)C=C |
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| InChI Identifier | InChI=1S/C10H20O7P2/c1-5-10(4,8-6-7-9(2)3)16-19(14,15)17-18(11,12)13/h5,7H,1,6,8H2,2-4H3,(H,14,15)(H2,11,12,13)/t10-/m0/s1 |
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| InChI Key | UOJPTUWXHXNLDB-JTQLQIEISA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as isoprenoid phosphates. These are prenol lipids containing a phosphate group linked to an isoprene (2-methylbuta-1,3-diene) unit. |
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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 | Isoprenoid phosphates |
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| Direct Parent | Isoprenoid phosphates |
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| Alternative Parents | |
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| Substituents | - Organic pyrophosphate
- Monoterpenoid
- Isoprenoid phosphate
- Acyclic monoterpenoid
- Monoalkyl phosphate
- Alkyl phosphate
- Phosphoric acid ester
- Organic phosphoric acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-1952000000-d1479d2db19f5d726d3a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-8910000000-d4d8e523fe2de1259535 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gc9-9300000000-146292342e71615f3929 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0419000000-e79e354003619a40fea3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0059-9520000000-c7355131ed3151aa01c9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-949a64f900829e97aae3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01qi-6900000000-48badea602c95234af49 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-5920000000-497234a233e0c4587ba4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-9300000000-871787638ee1fe8b293f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0209000000-a1d9f0598deb46539b9c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a6r-1912000000-00ef41c36bed66619e63 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-2900000000-bb27d3a4c5704e42d43b | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB0301820 |
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| FooDB ID | FDB001458 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | 59696189 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 13856096 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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