Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 19:30:14 UTC |
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Update Date | 2021-09-26 23:15:00 UTC |
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HMDB ID | HMDB0258237 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Sennaglucosides |
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Description | 4,4'-dihydroxy-10,10'-dioxo-5,5'-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system. Based on a literature review very few articles have been published on 4,4'-dihydroxy-10,10'-dioxo-5,5'-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sennaglucosides is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sennaglucosides is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(C=C2C3C2C3=CC=CC(OC4OC(CO)C(O)C(O)C4O)=C3C(=O)C3=C(O)C=C(C=C23)C(O)=O)C(O)=O)C(O)C(O)C1O InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58) |
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Synonyms | Value | Source |
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4,4'-Dihydroxy-10,10'-dioxo-5,5'-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylate | Generator | Pursennid | MeSH | Sennoside a | MeSH | Sennoside a and b, calcium salt | MeSH | Sennoside b | MeSH | Sennoside b, calcium salt | MeSH | ND-10 | MeSH | Sennoside | MeSH | Sennoside a and b | MeSH | Sennoside a, calcium salt (1:1) | MeSH | ND 10 | MeSH | Sennoside a, calcium salt | MeSH | Senokot | MeSH | Sennoside a calcium and sennoside b calcium | MeSH | Sennosides sennoside b | MeSH | Sennoside a calcium | MeSH | Sennoside a+b calcium | MeSH | Sennosides sennoside a | MeSH | (9R,9's)-5,5'-Bis(beta-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo(9,9'-bianthracene)-2,2'-dicarboxylic acid | MeSH | (9R,9R)-5,5-Bis(beta-D-glucopyranosyloxy)-9,9,10,10-tetrahydro-4,4-dihydroxy-10,10-dioxo(9,9-bianthracene)-2,2-dicarboxylic acid | MeSH | Sennoside b calcium | MeSH | Sennosides | MeSH | Sennosides a and b | MeSH | Sennosides a and b acids | MeSH |
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Chemical Formula | C42H38O20 |
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Average Molecular Weight | 862.746 |
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Monoisotopic Molecular Weight | 862.195643624 |
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IUPAC Name | 9-(2-carboxy-4-hydroxy-10-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracen-9-yl)-4-hydroxy-10-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-2-carboxylic acid |
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Traditional Name | 9-(2-carboxy-4-hydroxy-10-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H-anthracen-9-yl)-4-hydroxy-10-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H-anthracene-2-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(C=C2C3C2C3=CC=CC(OC4OC(CO)C(O)C(O)C4O)=C3C(=O)C3=C(O)C=C(C=C23)C(O)=O)C(O)=O)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58) |
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InChI Key | IPQVTOJGNYVQEO-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Anthracenes |
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Sub Class | Anthracenecarboxylic acids and derivatives |
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Direct Parent | Anthracenecarboxylic acids |
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Alternative Parents | |
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Substituents | - Anthracene carboxylic acid
- Phenolic glycoside
- 2-naphthalenecarboxylic acid
- 2-naphthalenecarboxylic acid or derivatives
- Glycosyl compound
- O-glycosyl compound
- Hydroxybenzoic acid
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Dicarboxylic acid or derivatives
- Monosaccharide
- Oxane
- Vinylogous acid
- Ketone
- Secondary alcohol
- Acetal
- Carboxylic acid derivative
- Carboxylic acid
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- Primary alcohol
- Organic oxygen compound
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesNot Available | Show more...
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Spectra |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental LC-MS/MS | LC-MS/MS Spectrum - Sennaglucosides 6V, Positive-QTOF | splash10-01p2-0014029240-8eed51bf761ee5079e67 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Sennaglucosides 6V, Positive-QTOF | splash10-00dr-0094301000-9718c831fa5649005ec1 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Sennaglucosides 6V, Positive-QTOF | splash10-03di-0000000090-1bd0b04b288d1e20d03f | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Sennaglucosides 6V, Positive-QTOF | splash10-03di-0002001090-398271be6a426293523d | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Sennaglucosides 20V, Negative-QTOF | splash10-03di-0000001090-49ea15825f17aa180b7c | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Sennaglucosides 10V, Negative-QTOF | splash10-03di-0000000090-846387142135e14b55e2 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Sennaglucosides 6V, Positive-QTOF | splash10-000j-0017019240-266a766689f646fbefc0 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Sennaglucosides 6V, Negative-QTOF | splash10-03di-0002001090-890251e147c278df1db1 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Sennaglucosides 6V, Positive-QTOF | splash10-03di-0000000090-da7e40a3ab3703a0b7c2 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Sennaglucosides 6V, Positive-QTOF | splash10-00dr-0094400000-3b49f357e910e1f381e5 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Sennaglucosides 6V, Positive-QTOF | splash10-03di-0000000090-dae796a53c1c97327fe9 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Sennaglucosides 6V, Positive-QTOF | splash10-03di-0002000090-d7d363dbfaf0ba3dc104 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Sennaglucosides 6V, Positive-QTOF | splash10-03di-0001000090-69b3fd6f2c364bcc1097 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Sennaglucosides 40V, Negative-QTOF | splash10-000i-0049218040-6a39c7ee08b0e2ffee74 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Sennaglucosides 6V, Positive-QTOF | splash10-01p2-0016119370-9a1e7760edc61797ab5d | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Sennaglucosides 6V, Positive-QTOF | splash10-00dr-0094400000-d28c812b8c463c505e54 | 2021-09-20 | HMDB team, MONA | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 5010 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | Not Available |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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