Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 02:00:01 UTC |
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Update Date | 2016-11-09 01:19:06 UTC |
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Accession Number | CHEM030574 |
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Identification |
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Common Name | Neoxanthin |
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Class | Small Molecule |
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Description | |
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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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all-trans-Neoxanthin | Kegg | 6,7-Didehydro-5',6'-epoxy-5,5',6,6'-tetrahydro-b,b-carotene-3,3',5-triol | HMDB | Foliaxanthin | HMDB | Trolliflor | HMDB | Trollixanthin | HMDB | 9'-cis-Neoxanthin | HMDB | Neoxanthin, (trans)-isomer | HMDB |
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Chemical Formula | C40H56O4 |
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Average Molecular Mass | 600.884 g/mol |
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Monoisotopic Mass | 600.418 g/mol |
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CAS Registry Number | 30743-41-0 |
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IUPAC Name | (1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol |
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Traditional Name | neoxanthin |
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SMILES | [H]O[C@]1([H])C([H])([H])[C@]2(O[C@@]2(\C([H])=C(/[H])\C(=C(/[H])\C(\[H])=C(/[H])\C(=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])\C(\[H])=C(\C([H])=C=C2[C@@](O[H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t22?,33-,34-,38+,39+,40-/m0/s1 |
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InChI Key | PGYAYSRVSAJXTE-CLONMANBSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. |
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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 | Tetraterpenoids |
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Direct Parent | Xanthophylls |
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Alternative Parents | |
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Substituents | - Xanthophyll
- Oxepane
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Ether
- Oxirane
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | - C40 isoprenoids (tetraterpenes) (C08606 )
- Carotenoids (C08606 )
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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 | splash10-053l-0000090000-eba564ea5bff8d75c3ce | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-0a4i-4100019000-8db432e3b230dd9950bc | Spectrum | LC-MS/MS | LC-MS/MS Spectrum - QIT 20V, positive | splash10-0162-0000090000-2be2bfdecc95ed083ef9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00lr-0001291000-3182e203a68c515d6a55 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-02cr-0221920000-38690bfbd04703cb9af0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01p9-1394310000-2cc8d5afd284c382306b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000t-0300090000-443389e01a5be8228352 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001j-0200190000-b6a19dc5634b7ed96e54 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052k-1600390000-452d15111fa201e6baee | 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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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0003020 |
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FooDB ID | FDB015886 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | C00003780 |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | 3673 |
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PDB ID | Not Available |
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Wikipedia Link | Neoxanthin |
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Chemspider ID | 4444659 |
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ChEBI ID | 25501 |
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PubChem Compound ID | 5281247 |
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Kegg Compound ID | C08606 |
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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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