Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:44 UTC |
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Update date | 2019-11-26 03:05:07 UTC |
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Primary ID | FDB011603 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Safflor Yellow B |
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Description | Safflor Yellow B belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Based on a literature review a significant number of articles have been published on Safflor Yellow B. |
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CAS Number | 91574-92-4 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C48H54O27 |
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IUPAC name | 3,4,5-trihydroxy-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-(2,3,4,5,6-pentahydroxy-1-{2,3,4-trihydroxy-5-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl}hexyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-dien-1-one |
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InChI Identifier | InChI=1S/C48H54O27/c49-13-22(56)30(57)36(63)35(62)27(28-33(60)25(20(54)11-5-16-1-7-18(52)8-2-16)41(68)47(72,43(28)70)45-39(66)37(64)31(58)23(14-50)74-45)29-34(61)26(21(55)12-6-17-3-9-19(53)10-4-17)42(69)48(73,44(29)71)46-40(67)38(65)32(59)24(15-51)75-46/h1-12,22-24,27,30-32,35-40,45-46,49-53,56-59,62-73H,13-15H2/b11-5-,12-6+ |
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InChI Key | WBKUQZJRZIYAJL-JTAXDKCCSA-N |
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Isomeric SMILES | OCC(O)C(O)C(O)C(O)C(C1=C(O)C(O)(C2OC(CO)C(O)C(O)C2O)C(O)=C(C(=O)\C=C\C2=CC=C(O)C=C2)C1=O)C1=C(O)C(O)(C2OC(CO)C(O)C(O)C2O)C(O)=C(C(=O)\C=C/C2=CC=C(O)C=C2)C1=O |
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Average Molecular Weight | 1062.9262 |
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Monoisotopic Molecular Weight | 1062.285246522 |
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Classification |
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Description | Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene 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 | Terpene glycosides |
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Direct Parent | Terpene glycosides |
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Alternative Parents | |
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Substituents | - Terpene glycoside
- Hydroxycinnamic acid or derivatives
- C-glycosyl compound
- Glycosyl compound
- Aromatic monoterpenoid
- Monocyclic monoterpenoid
- Monoterpenoid
- Fatty alcohol
- Styrene
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Fatty acyl
- Monosaccharide
- Oxane
- Benzenoid
- Alpha,beta-unsaturated ketone
- Tertiary alcohol
- Vinylogous acid
- Acryloyl-group
- Enone
- Cyclic ketone
- Ketone
- Secondary alcohol
- Polyol
- Organoheterocyclic compound
- Oxacycle
- Dialkyl ether
- Ether
- Enol
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Primary alcohol
- Alcohol
- Organooxygen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Not Available |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-9000000113-b665a73b633a926032ca | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01ot-9200000005-e93e69a8964e8c57c761 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01ta-9000123637-dfee6d2ec25b210a9bbb | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-052v-9100000172-0632ae50ae01fe3f0ef0 | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03dl-9400000013-cd264e021ebedb5d3bf5 | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01ox-9500010001-c4b27c0cb2abd3bfe4fa | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01r2-9100000002-b61147e3f6271546bf26 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01pk-9400000164-03bece32b9ae93440558 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03dm-7000100914-109e042c593710050947 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01q9-5000000194-631f9deb4a265d79a4b1 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00pl-9400000086-ba3594a48fce4effccb7 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0arc-4251660594-ae081bcb74148259ebb8 | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB33541 |
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CRC / DFC (Dictionary of Food Compounds) ID | GRN66-L:GRN66-L |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | C00006340 |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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