Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:06 UTC |
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Update date | 2019-11-26 03:06:32 UTC |
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Primary ID | FDB012298 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Safflomin C |
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Description | Safflomin C belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group. Thus, safflomin C is considered to be a flavonoid. Safflomin C has been detected, but not quantified in, a few different foods, such as fats and oils, herbs and spices, and safflowers (Carthamus tinctorius). This could make safflomin C a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Safflomin C. |
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CAS Number | 126093-98-9 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C30H30O14 |
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IUPAC name | 3-(4-hydroxyphenyl)-3-{2,3,6-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl}propanoic acid |
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InChI Identifier | InChI=1S/C30H30O14/c31-12-19-23(37)25(39)26(40)29(44-19)30(43)27(41)21(17(11-20(35)36)14-4-8-16(33)9-5-14)24(38)22(28(30)42)18(34)10-3-13-1-6-15(32)7-2-13/h1-10,17,19,23,25-26,29,31-33,37-41,43H,11-12H2,(H,35,36)/b10-3+ |
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InChI Key | CCEKPTFNQKNHKZ-XCVCLJGOSA-N |
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Isomeric SMILES | OCC1OC(C(O)C(O)C1O)C1(O)C(O)=C(C(CC(O)=O)C2=CC=C(O)C=C2)C(O)=C(C(=O)\C=C\C2=CC=C(O)C=C2)C1=O |
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Average Molecular Weight | 614.5508 |
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Monoisotopic Molecular Weight | 614.163555668 |
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Classification |
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Description | Belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Diarylheptanoids |
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Sub Class | Linear diarylheptanoids |
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Direct Parent | Curcuminoids |
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Alternative Parents | |
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Substituents | - Bis-desmethoxycurcumin
- Terpene glycoside
- Hexose monosaccharide
- Hydroxycinnamic acid or derivatives
- C-glycosyl compound
- Glycosyl compound
- 3-phenylpropanoic-acid
- Aromatic monoterpenoid
- Monocyclic monoterpenoid
- Monoterpenoid
- Styrene
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Acyloin
- Monocyclic benzene moiety
- Oxane
- Benzenoid
- Monosaccharide
- Acryloyl-group
- Tertiary alcohol
- Alpha,beta-unsaturated ketone
- Enone
- Vinylogous acid
- Secondary alcohol
- Cyclic ketone
- Ketone
- Polyol
- Carboxylic acid derivative
- Carboxylic acid
- Dialkyl ether
- Enol
- Monocarboxylic acid or derivatives
- Ether
- Oxacycle
- Organoheterocyclic compound
- Alcohol
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Primary alcohol
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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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 | Type | Description | Splash Key | View |
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Predicted GC-MS | Safflomin C, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0ul4-5902180000-bfdc1c32fa60dc6493af | Spectrum | Predicted GC-MS | Safflomin C, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-05w3-3931115000-ff05696a2970f6f144f9 | Spectrum | Predicted GC-MS | Safflomin C, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Safflomin C, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Safflomin C, TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Safflomin C, TMS_1_5, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Safflomin C, TMS_1_6, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Safflomin C, TMS_1_7, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Safflomin C, TMS_1_8, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Safflomin C, TMS_1_9, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Safflomin C, TMS_1_10, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Safflomin C, TMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Safflomin C, TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Safflomin C, TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Safflomin C, TMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Safflomin C, TMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Safflomin C, TMS_2_6, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Safflomin C, TMS_2_7, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Safflomin C, TMS_2_8, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Safflomin C, TMS_2_9, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Safflomin C, TMS_2_10, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Safflomin C, TMS_2_11, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Safflomin C, TMS_2_12, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Safflomin C, TMS_2_13, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Safflomin C, TMS_2_14, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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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 | splash10-00kb-0200393000-d3b7c5ba19c564b67b62 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0500290000-7ce82ef309f24cd53b14 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0o90-4903540000-c32e8472cc6688e4870d | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-114i-0101922000-5349b8ea57894392b8ae | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03ka-5901210000-d56f8bae7bb1885e0318 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-008c-8900000000-d04787ea23cd536c1401 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0010791000-5aebbf8c5e419643fada | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ldi-1900880000-f4201138dbf939a98ad3 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-3922400000-175273336c16d91ba83e | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014j-0100295000-16ed8b12b79426d3e164 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052b-3901882000-4dd158c8ff38b8b20695 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-07vs-9312530000-ff3ceb924d7a87df255f | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 24846050 |
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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 | HMDB34052 |
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CRC / DFC (Dictionary of Food Compounds) ID | HFS20-X:HFS20-X |
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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 | C00006418 |
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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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