| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 00:06:06 UTC |
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| Update Date | 2016-11-09 01:18:34 UTC |
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| Accession Number | CHEM027936 |
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| Identification |
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| Common Name | Plastoquinone 3 |
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| Class | Small Molecule |
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| Description | Plastoquinone 3 is found in green vegetables. Plastoquinone 3 is a constituent of spinach chloroplasts (Spinacia oleracea). |
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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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| Plastoquinone 15 | HMDB |
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| Chemical Formula | C23H32O2 |
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| Average Molecular Mass | 340.499 g/mol |
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| Monoisotopic Mass | 340.240 g/mol |
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| CAS Registry Number | 1168-52-1 |
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| IUPAC Name | 2,3-dimethyl-5-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]cyclohexa-2,5-diene-1,4-dione |
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| Traditional Name | 2,3-dimethyl-5-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]cyclohexa-2,5-diene-1,4-dione |
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| SMILES | CC(C)=CCC\C(C)=C\CC\C(C)=C/CC1=CC(=O)C(C)=C(C)C1=O |
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| InChI Identifier | InChI=1S/C23H32O2/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-21-15-22(24)19(5)20(6)23(21)25/h9,11,13,15H,7-8,10,12,14H2,1-6H3/b17-11+,18-13- |
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| InChI Key | AUMXJZBVBBGETK-JAFZKPNWSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four 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 | Diterpenoids |
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| Direct Parent | Diterpenoids |
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| Alternative Parents | |
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| Substituents | - Diterpenoid
- Prenylbenzoquinone
- Quinone
- P-benzoquinone
- Cyclic ketone
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homomonocyclic compound
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| Molecular Framework | Aliphatic homomonocyclic 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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0ar0-9885000000-718c0d897d66e167da23 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-1359000000-8ee8cff941c83e1ee1fb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0597-4972000000-e61c424e69ab4a511040 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uxr-9440000000-1f1f65ccbc18350dd18a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0009000000-004905a22c6e1bc50e88 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0139000000-c9e7875c2125d0cb8414 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0gki-9384000000-87e75fb10360a0af40af | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-1749000000-751a154bbf9435ce3f83 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-1900000000-1e35cffd7ff0f29913f0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-2900000000-eaf3ce1e11fc7e4aa925 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0009000000-e602c45a1f7271525832 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000b-0915000000-acaefdc4a53b43269544 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-0920000000-2d06c742df0c7653ee2c | 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 | HMDB0033786 |
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| FooDB ID | FDB011945 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | C00056893 |
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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 | 30777031 |
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| ChEBI ID | 172563 |
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| PubChem Compound ID | 131751487 |
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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 | |
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