Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 22:48:45 UTC |
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Update Date | 2016-11-09 01:18:13 UTC |
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Accession Number | CHEM026133 |
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Identification |
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Common Name | Oryzanol B |
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Class | Small Molecule |
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Description | Oryzanol b is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Oryzanol b can be found in rice, which makes oryzanol b 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 | Value | Source |
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gamma-Oryzanol | MeSH | Triacontane 3-(4-hydroxy-3-methoxyphenyl)-2-propenate | MeSH | Oryzanol | MeSH |
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Chemical Formula | C41H60O4 |
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Average Molecular Mass | 616.927 g/mol |
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Monoisotopic Mass | 616.449 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | (1S,3R,6S,8R,11S,15R,16R)-7,7,11,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
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Traditional Name | (1S,3R,6S,8R,11S,15R,16R)-7,7,11,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
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SMILES | [H]\C(=C(\[H])C1=CC(OC)=C(O)C=C1)C(=O)O[C@@]1([H])CC[C@]23C[C@]22CC[C@]4(C)[C@]([H])(CCC4([H])[C@]2(C)CC[C@@]3([H])C1(C)C)[C@]([H])(C)CCC(=C)C(C)C |
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InChI Identifier | InChI=1S/C41H60O4/c1-26(2)27(3)10-11-28(4)30-14-16-34-38(30,7)22-23-41-25-40(41)21-19-35(37(5,6)33(40)18-20-39(34,41)8)45-36(43)17-13-29-12-15-31(42)32(24-29)44-9/h12-13,15,17,24,26,28,30,33-35,42H,3,10-11,14,16,18-23,25H2,1-2,4-9H3/b17-13+/t28-,30-,33+,34?,35+,38-,39+,40-,41+/m1/s1 |
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InChI Key | ZIWPYEIAPMTNTE-WTHHACQLSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six 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 | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Steroid ester
- Cinnamic acid or derivatives
- Coumaric acid or derivatives
- Hydroxycinnamic acid or derivatives
- Cinnamic acid ester
- Methoxyphenol
- Anisole
- Phenoxy compound
- Phenol ether
- Styrene
- Methoxybenzene
- Phenol
- Alkyl aryl ether
- Fatty acid ester
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Benzenoid
- Fatty acyl
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Ether
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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 | splash10-016r-1700759000-c836d8eb058087868e29 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0059-4904621000-bbf4d9dd579210f122ef | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-053r-5319311000-b8ecb74dd6c45d44bc9c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0200509000-f99d6d664ee5ba8b1190 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0600912000-af990366e6122d5b5ba1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00g0-1400900000-9f8e345c823b189d07a9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01dj-0029425000-08fb367e891704958cbd | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-067j-9501011000-f04ca9876508726a5505 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00lr-9400000000-a375cae9338f80c42092 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0000309000-d01e52ae601e25b0b7d3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01ds-0900545000-b4ca086a8314993c9904 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00au-1900170000-8b1c779dad480ff084c9 | 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 | FDB006413 |
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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 | 24868322 |
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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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