Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 22:48:28 UTC |
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Update Date | 2016-11-09 01:18:13 UTC |
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Accession Number | CHEM026128 |
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Identification |
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Common Name | Cellopentaosylsitosterol |
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Class | Small Molecule |
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Description | Cellopentaosylsitosterol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Cellopentaosylsitosterol can be found in rice, which makes cellopentaosylsitosterol a potential biomarker for the consumption of this food product. |
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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 | Not Available |
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Chemical Formula | C59H100O26 |
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Average Molecular Mass | 1225.423 g/mol |
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Monoisotopic Mass | 1224.650 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | 2-[(6-{[6-({6-[(6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
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Traditional Name | 2-[(6-{[6-({6-[(6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
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SMILES | CCC(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O)C(C)C |
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InChI Identifier | InChI=1S/C59H100O26/c1-7-26(24(2)3)9-8-25(4)30-12-13-31-29-11-10-27-18-28(14-16-58(27,5)32(29)15-17-59(30,31)6)76-53-45(72)40(67)49(34(20-61)78-53)83-55-47(74)42(69)51(36(22-63)80-55)85-57-48(75)43(70)52(37(23-64)81-57)84-56-46(73)41(68)50(35(21-62)79-56)82-54-44(71)39(66)38(65)33(19-60)77-54/h10,24-26,28-57,60-75H,7-9,11-23H2,1-6H3 |
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InChI Key | ITUHLERTIFLQRH-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Stigmastanes and derivatives |
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Direct Parent | Stigmastanes and derivatives |
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Alternative Parents | |
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Substituents | - C24-propyl-sterol-skeleton
- Triterpenoid
- Stigmastane-skeleton
- Steroidal glycoside
- Oligosaccharide
- Delta-5-steroid
- Glycosyl compound
- O-glycosyl compound
- Oxane
- Secondary alcohol
- Polyol
- Oxacycle
- Acetal
- Organoheterocyclic compound
- Primary alcohol
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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 | splash10-0aos-6295770632-f6ae68df4682a5e9451f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-016s-5324960421-9e0e9aa5f53bfe31e22e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0171-4426950311-7c5b48c3ba20cd822330 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0bt9-2392430220-3e74d957a5fa4301d8d4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-08fr-4783940330-dee6a3b91c2389e8ccd4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03fr-1613930110-81ab985fcf819a424ff7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004j-4932111110-7c3e74888b71ea8aefd3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0059-2923010000-bb6ca8f3c3fdd6094441 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01ot-3910000000-bf8672cf9e406009a5a8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-2190010110-31c7fcf4919d98fa6c49 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05fr-3691111010-24bec8dfc09a93bc1831 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-056r-4602290310-85c75f737f24a99e7878 | 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 | Not Available |
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FooDB ID | FDB006395 |
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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 | Not Available |
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ChEBI ID | Not Available |
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PubChem Compound ID | Not Available |
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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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