Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:36:58 UTC |
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Update Date | 2022-03-07 02:52:33 UTC |
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HMDB ID | HMDB0030465 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Mocimycin |
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Description | Mocimycin, also known as delvomycin or kirromycin, belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. Based on a literature review very few articles have been published on Mocimycin. |
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Structure | CCC(C(=O)NC\C=C/C=C(\C)C(OC)C(C)C1OC(\C=C/C=C/C=C(/C)C(=O)C2=C(O)C=CNC2=O)C(O)C1O)C1(O)OC(\C=C\C=C/C)C(C)(C)C(O)C1O InChI=1S/C43H60N2O12/c1-9-11-13-21-31-42(6,7)38(50)39(51)43(54,57-31)28(10-2)40(52)44-23-17-16-19-26(4)36(55-8)27(5)37-35(49)34(48)30(56-37)20-15-12-14-18-25(3)33(47)32-29(46)22-24-45-41(32)53/h9,11-22,24,27-28,30-31,34-39,48-51,54H,10,23H2,1-8H3,(H,44,52)(H2,45,46,53)/b11-9-,14-12+,17-16-,20-15-,21-13+,25-18-,26-19+ |
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Synonyms | Value | Source |
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Antibiotic myc 8003 | HMDB | Delvomycin | HMDB | Kirromycin | HMDB | MYC 8003 | HMDB | N-[(2Z,4E)-7-{5-[(1Z,3E,5Z)-7-(2,4-dihydroxypyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trien-1-yl]-3,4-dihydroxyoxolan-2-yl}-6-methoxy-5-methylocta-2,4-dien-1-yl]-2-{2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl}butanimidate | HMDB |
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Chemical Formula | C43H60N2O12 |
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Average Molecular Weight | 796.9427 |
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Monoisotopic Molecular Weight | 796.414625394 |
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IUPAC Name | N-[(2Z,4E)-7-{3,4-dihydroxy-5-[(1Z,3E,5Z)-7-(4-hydroxy-2-oxo-1,2-dihydropyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trien-1-yl]oxolan-2-yl}-6-methoxy-5-methylocta-2,4-dien-1-yl]-2-{2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl}butanamide |
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Traditional Name | N-[(2Z,4E)-7-{3,4-dihydroxy-5-[(1Z,3E,5Z)-7-(4-hydroxy-2-oxo-1H-pyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trien-1-yl]oxolan-2-yl}-6-methoxy-5-methylocta-2,4-dien-1-yl]-2-{2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl}butanamide |
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CAS Registry Number | 50935-71-2 |
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SMILES | CCC(C(=O)NC\C=C/C=C(\C)C(OC)C(C)C1OC(\C=C/C=C/C=C(/C)C(=O)C2=C(O)C=CNC2=O)C(O)C1O)C1(O)OC(\C=C\C=C/C)C(C)(C)C(O)C1O |
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InChI Identifier | InChI=1S/C43H60N2O12/c1-9-11-13-21-31-42(6,7)38(50)39(51)43(54,57-31)28(10-2)40(52)44-23-17-16-19-26(4)36(55-8)27(5)37-35(49)34(48)30(56-37)20-15-12-14-18-25(3)33(47)32-29(46)22-24-45-41(32)53/h9,11-22,24,27-28,30-31,34-39,48-51,54H,10,23H2,1-8H3,(H,44,52)(H2,45,46,53)/b11-9-,14-12+,17-16-,20-15-,21-13+,25-18-,26-19+ |
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InChI Key | HMSYAPGFKGSXAJ-RJRFLOHHSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | C-glycosyl compounds |
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Alternative Parents | |
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Substituents | - C-glycosyl compound
- Aryl ketone
- Pyridinone
- Hydroxypyridine
- Dihydropyridine
- Monosaccharide
- N-acyl-amine
- Oxane
- Hydropyridine
- Pyridine
- Alpha-branched alpha,beta-unsaturated-ketone
- Fatty acyl
- Fatty amide
- Alpha,beta-unsaturated ketone
- Tetrahydrofuran
- Vinylogous acid
- Vinylogous amide
- Acryloyl-group
- Enone
- Heteroaromatic compound
- Carboxamide group
- Secondary carboxylic acid amide
- Secondary alcohol
- Ketone
- Hemiacetal
- Lactam
- Carboxylic acid derivative
- Dialkyl ether
- Oxacycle
- Ether
- Azacycle
- Organoheterocyclic compound
- Polyol
- Alcohol
- Hydrocarbon derivative
- Organopnictogen compound
- Carbonyl group
- Organic oxide
- Organic nitrogen compound
- Organonitrogen 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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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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Mocimycin GC-MS (Non-derivatized) - 70eV, Positive | splash10-0umi-1792300400-05e7204e00ed1235fa99 | 2017-11-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mocimycin GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-10-19 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mocimycin GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-19 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mocimycin GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-10-19 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mocimycin GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-10-19 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mocimycin GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-10-19 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mocimycin GC-MS (TMS_1_6) - 70eV, Positive | Not Available | 2021-10-19 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mocimycin GC-MS (TMS_1_7) - 70eV, Positive | Not Available | 2021-10-19 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mocimycin GC-MS (TMS_1_8) - 70eV, Positive | Not Available | 2021-10-19 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mocimycin 10V, Positive-QTOF | splash10-004i-6900100600-4ed4abcd048571ff6303 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mocimycin 20V, Positive-QTOF | splash10-004i-9812603500-8d81c6818afbd3ff6e9c | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mocimycin 40V, Positive-QTOF | splash10-0fb9-9200200000-765355c22641a045da8a | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mocimycin 10V, Negative-QTOF | splash10-00e9-0900000100-def94f4a3906a465c7fd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mocimycin 20V, Negative-QTOF | splash10-03di-1900010100-c49539c4ef557c31936f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mocimycin 40V, Negative-QTOF | splash10-0229-4900000000-6662d04e7c9314c4a7ad | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mocimycin 10V, Negative-QTOF | splash10-000y-0059020400-5abd2fdb7375654397c4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mocimycin 20V, Negative-QTOF | splash10-0ufr-0192100200-14777234bc8dbf232d48 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mocimycin 40V, Negative-QTOF | splash10-0f76-5292180100-a9ae6ced3dc2cfba2ffb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mocimycin 10V, Positive-QTOF | splash10-0002-0343900500-4dd919e872e55e03ea3f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mocimycin 20V, Positive-QTOF | splash10-00bj-1450621900-417071d2bd3631ed798f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mocimycin 40V, Positive-QTOF | splash10-0019-3970300000-37c697ca4f0325dc8703 | 2021-09-22 | Wishart Lab | View Spectrum |
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