Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 22:55:22 UTC |
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Update Date | 2021-09-26 22:54:35 UTC |
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HMDB ID | HMDB0245874 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 3-Formyl Rifamycin |
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Description | 3-Formyl Rifamycin belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review very few articles have been published on 3-Formyl Rifamycin. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-formyl rifamycin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Formyl Rifamycin 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 | COC1C=COC2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C2O InChI=1S/C38H47NO13/c1-16-11-10-12-17(2)37(48)39-28-23(15-40)32(45)25-26(33(28)46)31(44)21(6)35-27(25)36(47)38(8,52-35)50-14-13-24(49-9)18(3)34(51-22(7)41)20(5)30(43)19(4)29(16)42/h10-16,18-20,24,29-30,34,42-46H,1-9H3,(H,39,48) |
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Synonyms | Value | Source |
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3-Formylrifamycin | HMDB | 3-Formylrifamycin SV | HMDB |
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Chemical Formula | C38H47NO13 |
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Average Molecular Weight | 725.788 |
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Monoisotopic Molecular Weight | 725.304740577 |
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IUPAC Name | 26-formyl-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-13-yl acetate |
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Traditional Name | 26-formyl-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-13-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | COC1C=COC2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C2O |
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InChI Identifier | InChI=1S/C38H47NO13/c1-16-11-10-12-17(2)37(48)39-28-23(15-40)32(45)25-26(33(28)46)31(44)21(6)35-27(25)36(47)38(8,52-35)50-14-13-24(49-9)18(3)34(51-22(7)41)20(5)30(43)19(4)29(16)42/h10-16,18-20,24,29-30,34,42-46H,1-9H3,(H,39,48) |
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InChI Key | BBNQHOMJRFAQBN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Alpha amino acids |
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Alternative Parents | |
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Substituents | - Alpha-amino acid
- Amino acid
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Alkyl fluoride
- Organic oxide
- Hydrocarbon derivative
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Organofluoride
- Organohalogen compound
- Organopnictogen compound
- Primary aliphatic amine
- Organic oxygen compound
- Carbonyl group
- Amine
- Organic nitrogen compound
- Alkyl halide
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 260.094 | 30932474 | DeepCCS | [M-H]- | 258.269 | 30932474 | DeepCCS | [M-2H]- | 291.673 | 30932474 | DeepCCS | [M+Na]+ | 265.768 | 30932474 |
Predicted Kovats Retention IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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3-Formyl Rifamycin,1TMS,isomer #1 | COC1C=COC2(C)OC3=C(C)C(O[Si](C)(C)C)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O | 5311.1 | Semi standard non polar | 33892256 | 3-Formyl Rifamycin,1TMS,isomer #1 | COC1C=COC2(C)OC3=C(C)C(O[Si](C)(C)C)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O | 4449.3 | Standard non polar | 33892256 | 3-Formyl Rifamycin,1TMS,isomer #1 | COC1C=COC2(C)OC3=C(C)C(O[Si](C)(C)C)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O | 7637.1 | Standard polar | 33892256 | 3-Formyl Rifamycin,1TMS,isomer #2 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O[Si](C)(C)C)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O | 5328.9 | Semi standard non polar | 33892256 | 3-Formyl Rifamycin,1TMS,isomer #2 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O[Si](C)(C)C)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O | 4468.4 | Standard non polar | 33892256 | 3-Formyl Rifamycin,1TMS,isomer #2 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O[Si](C)(C)C)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O | 7743.4 | Standard polar | 33892256 | 3-Formyl Rifamycin,1TMS,isomer #3 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O[Si](C)(C)C)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O | 5354.4 | Semi standard non polar | 33892256 | 3-Formyl Rifamycin,1TMS,isomer #3 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O[Si](C)(C)C)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O | 4457.1 | Standard non polar | 33892256 | 3-Formyl Rifamycin,1TMS,isomer #3 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O[Si](C)(C)C)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O | 7495.4 | Standard polar | 33892256 | 3-Formyl Rifamycin,1TMS,isomer #4 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O[Si](C)(C)C)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O | 5332.5 | Semi standard non polar | 33892256 | 3-Formyl Rifamycin,1TMS,isomer #4 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O[Si](C)(C)C)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O | 4456.3 | Standard non polar | 33892256 | 3-Formyl Rifamycin,1TMS,isomer #4 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O[Si](C)(C)C)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O | 7551.5 | Standard polar | 33892256 | 3-Formyl Rifamycin,1TMS,isomer #5 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O[Si](C)(C)C)C4=C3C2=O | 5368.5 | Semi standard non polar | 33892256 | 3-Formyl Rifamycin,1TMS,isomer #5 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O[Si](C)(C)C)C4=C3C2=O | 4450.4 | Standard non polar | 33892256 | 3-Formyl Rifamycin,1TMS,isomer #5 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O[Si](C)(C)C)C4=C3C2=O | 7622.9 | Standard polar | 33892256 | 3-Formyl Rifamycin,1TMS,isomer #6 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(C(C=O)=C(O)C4=C3C2=O)N([Si](C)(C)C)C(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | 5282.1 | Semi standard non polar | 33892256 | 3-Formyl Rifamycin,1TMS,isomer #6 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(C(C=O)=C(O)C4=C3C2=O)N([Si](C)(C)C)C(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | 4427.3 | Standard non polar | 33892256 | 3-Formyl Rifamycin,1TMS,isomer #6 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(C(C=O)=C(O)C4=C3C2=O)N([Si](C)(C)C)C(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | 7216.2 | Standard polar | 33892256 | 3-Formyl Rifamycin,2TMS,isomer #1 | COC1C=COC2(C)OC3=C(C)C(O[Si](C)(C)C)=C4C(O[Si](C)(C)C)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O | 5198.2 | Semi standard non polar | 33892256 | 3-Formyl Rifamycin,2TMS,isomer #1 | COC1C=COC2(C)OC3=C(C)C(O[Si](C)(C)C)=C4C(O[Si](C)(C)C)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O | 4454.2 | Standard non polar | 33892256 | 3-Formyl Rifamycin,2TMS,isomer #1 | COC1C=COC2(C)OC3=C(C)C(O[Si](C)(C)C)=C4C(O[Si](C)(C)C)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O | 7629.6 | Standard polar | 33892256 | 3-Formyl Rifamycin,2TMS,isomer #10 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O[Si](C)(C)C)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O[Si](C)(C)C)C4=C3C2=O | 5237.4 | Semi standard non polar | 33892256 | 3-Formyl Rifamycin,2TMS,isomer #10 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O[Si](C)(C)C)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O[Si](C)(C)C)C4=C3C2=O | 4433.1 | Standard non polar | 33892256 | 3-Formyl Rifamycin,2TMS,isomer #10 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O[Si](C)(C)C)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O[Si](C)(C)C)C4=C3C2=O | 7358.6 | Standard polar | 33892256 | 3-Formyl Rifamycin,2TMS,isomer #11 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O[Si](C)(C)C)C(C)C(O[Si](C)(C)C)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O | 5233.8 | Semi standard non polar | 33892256 | 3-Formyl Rifamycin,2TMS,isomer #11 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O[Si](C)(C)C)C(C)C(O[Si](C)(C)C)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O | 4433.9 | Standard non polar | 33892256 | 3-Formyl Rifamycin,2TMS,isomer #11 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O[Si](C)(C)C)C(C)C(O[Si](C)(C)C)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O | 7274.1 | Standard polar | 33892256 | 3-Formyl Rifamycin,2TMS,isomer #12 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(C(C=O)=C(O)C4=C3C2=O)N([Si](C)(C)C)C(=O)C(C)=CC=CC(C)C(O[Si](C)(C)C)C(C)C(O)C(C)C(OC(C)=O)C1C | 5174.5 | Semi standard non polar | 33892256 | 3-Formyl Rifamycin,2TMS,isomer #12 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(C(C=O)=C(O)C4=C3C2=O)N([Si](C)(C)C)C(=O)C(C)=CC=CC(C)C(O[Si](C)(C)C)C(C)C(O)C(C)C(OC(C)=O)C1C | 4418.3 | Standard non polar | 33892256 | 3-Formyl Rifamycin,2TMS,isomer #12 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(C(C=O)=C(O)C4=C3C2=O)N([Si](C)(C)C)C(=O)C(C)=CC=CC(C)C(O[Si](C)(C)C)C(C)C(O)C(C)C(OC(C)=O)C1C | 6897.8 | Standard polar | 33892256 | 3-Formyl Rifamycin,2TMS,isomer #13 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O[Si](C)(C)C)C(C)C(OC(C)=O)C1C)C(C=O)=C(O[Si](C)(C)C)C4=C3C2=O | 5230.7 | Semi standard non polar | 33892256 | 3-Formyl Rifamycin,2TMS,isomer #13 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O[Si](C)(C)C)C(C)C(OC(C)=O)C1C)C(C=O)=C(O[Si](C)(C)C)C4=C3C2=O | 4437.1 | Standard non polar | 33892256 | 3-Formyl Rifamycin,2TMS,isomer #13 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O[Si](C)(C)C)C(C)C(OC(C)=O)C1C)C(C=O)=C(O[Si](C)(C)C)C4=C3C2=O | 7409.8 | Standard polar | 33892256 | 3-Formyl Rifamycin,2TMS,isomer #14 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(C(C=O)=C(O)C4=C3C2=O)N([Si](C)(C)C)C(=O)C(C)=CC=CC(C)C(O)C(C)C(O[Si](C)(C)C)C(C)C(OC(C)=O)C1C | 5174.5 | Semi standard non polar | 33892256 | 3-Formyl Rifamycin,2TMS,isomer #14 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(C(C=O)=C(O)C4=C3C2=O)N([Si](C)(C)C)C(=O)C(C)=CC=CC(C)C(O)C(C)C(O[Si](C)(C)C)C(C)C(OC(C)=O)C1C | 4420.1 | Standard non polar | 33892256 | 3-Formyl Rifamycin,2TMS,isomer #14 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(C(C=O)=C(O)C4=C3C2=O)N([Si](C)(C)C)C(=O)C(C)=CC=CC(C)C(O)C(C)C(O[Si](C)(C)C)C(C)C(OC(C)=O)C1C | 6954.4 | Standard polar | 33892256 | 3-Formyl Rifamycin,2TMS,isomer #15 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(C(C=O)=C(O[Si](C)(C)C)C4=C3C2=O)N([Si](C)(C)C)C(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | 5205.4 | Semi standard non polar | 33892256 | 3-Formyl Rifamycin,2TMS,isomer #15 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(C(C=O)=C(O[Si](C)(C)C)C4=C3C2=O)N([Si](C)(C)C)C(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | 4379.8 | Standard non polar | 33892256 | 3-Formyl Rifamycin,2TMS,isomer #15 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(C(C=O)=C(O[Si](C)(C)C)C4=C3C2=O)N([Si](C)(C)C)C(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | 7026.8 | Standard polar | 33892256 | 3-Formyl Rifamycin,2TMS,isomer #2 | COC1C=COC2(C)OC3=C(C)C(O[Si](C)(C)C)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O[Si](C)(C)C)C4=C3C2=O | 5229.3 | Semi standard non polar | 33892256 | 3-Formyl Rifamycin,2TMS,isomer #2 | COC1C=COC2(C)OC3=C(C)C(O[Si](C)(C)C)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O[Si](C)(C)C)C4=C3C2=O | 4430.0 | Standard non polar | 33892256 | 3-Formyl Rifamycin,2TMS,isomer #2 | COC1C=COC2(C)OC3=C(C)C(O[Si](C)(C)C)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O[Si](C)(C)C)C4=C3C2=O | 7497.7 | Standard polar | 33892256 | 3-Formyl Rifamycin,2TMS,isomer #3 | COC1C=COC2(C)OC3=C(C)C(O[Si](C)(C)C)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O[Si](C)(C)C)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O | 5177.0 | Semi standard non polar | 33892256 | 3-Formyl Rifamycin,2TMS,isomer #3 | COC1C=COC2(C)OC3=C(C)C(O[Si](C)(C)C)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O[Si](C)(C)C)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O | 4440.6 | Standard non polar | 33892256 | 3-Formyl Rifamycin,2TMS,isomer #3 | COC1C=COC2(C)OC3=C(C)C(O[Si](C)(C)C)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O[Si](C)(C)C)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O | 7367.3 | Standard polar | 33892256 | 3-Formyl Rifamycin,2TMS,isomer #4 | COC1C=COC2(C)OC3=C(C)C(O[Si](C)(C)C)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O[Si](C)(C)C)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O | 5173.3 | Semi standard non polar | 33892256 | 3-Formyl Rifamycin,2TMS,isomer #4 | COC1C=COC2(C)OC3=C(C)C(O[Si](C)(C)C)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O[Si](C)(C)C)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O | 4443.2 | Standard non polar | 33892256 | 3-Formyl Rifamycin,2TMS,isomer #4 | COC1C=COC2(C)OC3=C(C)C(O[Si](C)(C)C)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O[Si](C)(C)C)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O | 7419.0 | Standard polar | 33892256 | 3-Formyl Rifamycin,2TMS,isomer #5 | COC1C=COC2(C)OC3=C(C)C(O[Si](C)(C)C)=C4C(O)=C(C(C=O)=C(O)C4=C3C2=O)N([Si](C)(C)C)C(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | 5180.3 | Semi standard non polar | 33892256 | 3-Formyl Rifamycin,2TMS,isomer #5 | COC1C=COC2(C)OC3=C(C)C(O[Si](C)(C)C)=C4C(O)=C(C(C=O)=C(O)C4=C3C2=O)N([Si](C)(C)C)C(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | 4420.0 | Standard non polar | 33892256 | 3-Formyl Rifamycin,2TMS,isomer #5 | COC1C=COC2(C)OC3=C(C)C(O[Si](C)(C)C)=C4C(O)=C(C(C=O)=C(O)C4=C3C2=O)N([Si](C)(C)C)C(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | 7056.8 | Standard polar | 33892256 | 3-Formyl Rifamycin,2TMS,isomer #6 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O[Si](C)(C)C)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O[Si](C)(C)C)C4=C3C2=O | 5257.3 | Semi standard non polar | 33892256 | 3-Formyl Rifamycin,2TMS,isomer #6 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O[Si](C)(C)C)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O[Si](C)(C)C)C4=C3C2=O | 4444.7 | Standard non polar | 33892256 | 3-Formyl Rifamycin,2TMS,isomer #6 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O[Si](C)(C)C)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O[Si](C)(C)C)C4=C3C2=O | 7610.2 | Standard polar | 33892256 | 3-Formyl Rifamycin,2TMS,isomer #7 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O[Si](C)(C)C)=C(NC(=O)C(C)=CC=CC(C)C(O[Si](C)(C)C)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O | 5191.1 | Semi standard non polar | 33892256 | 3-Formyl Rifamycin,2TMS,isomer #7 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O[Si](C)(C)C)=C(NC(=O)C(C)=CC=CC(C)C(O[Si](C)(C)C)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O | 4456.1 | Standard non polar | 33892256 | 3-Formyl Rifamycin,2TMS,isomer #7 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O[Si](C)(C)C)=C(NC(=O)C(C)=CC=CC(C)C(O[Si](C)(C)C)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O | 7479.3 | Standard polar | 33892256 | 3-Formyl Rifamycin,2TMS,isomer #8 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O[Si](C)(C)C)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O[Si](C)(C)C)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O | 5188.7 | Semi standard non polar | 33892256 | 3-Formyl Rifamycin,2TMS,isomer #8 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O[Si](C)(C)C)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O[Si](C)(C)C)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O | 4459.6 | Standard non polar | 33892256 | 3-Formyl Rifamycin,2TMS,isomer #8 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O[Si](C)(C)C)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O[Si](C)(C)C)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O | 7532.1 | Standard polar | 33892256 | 3-Formyl Rifamycin,2TMS,isomer #9 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O[Si](C)(C)C)=C(C(C=O)=C(O)C4=C3C2=O)N([Si](C)(C)C)C(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | 5170.4 | Semi standard non polar | 33892256 | 3-Formyl Rifamycin,2TMS,isomer #9 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O[Si](C)(C)C)=C(C(C=O)=C(O)C4=C3C2=O)N([Si](C)(C)C)C(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | 4436.7 | Standard non polar | 33892256 | 3-Formyl Rifamycin,2TMS,isomer #9 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O[Si](C)(C)C)=C(C(C=O)=C(O)C4=C3C2=O)N([Si](C)(C)C)C(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | 7120.9 | Standard polar | 33892256 | 3-Formyl Rifamycin,1TBDMS,isomer #1 | COC1C=COC2(C)OC3=C(C)C(O[Si](C)(C)C(C)(C)C)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O | 5528.3 | Semi standard non polar | 33892256 | 3-Formyl Rifamycin,1TBDMS,isomer #1 | COC1C=COC2(C)OC3=C(C)C(O[Si](C)(C)C(C)(C)C)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O | 4604.5 | Standard non polar | 33892256 | 3-Formyl Rifamycin,1TBDMS,isomer #1 | COC1C=COC2(C)OC3=C(C)C(O[Si](C)(C)C(C)(C)C)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O | 7735.5 | Standard polar | 33892256 | 3-Formyl Rifamycin,1TBDMS,isomer #2 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O[Si](C)(C)C(C)(C)C)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O | 5542.1 | Semi standard non polar | 33892256 | 3-Formyl Rifamycin,1TBDMS,isomer #2 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O[Si](C)(C)C(C)(C)C)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O | 4610.7 | Standard non polar | 33892256 | 3-Formyl Rifamycin,1TBDMS,isomer #2 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O[Si](C)(C)C(C)(C)C)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O | 7823.9 | Standard polar | 33892256 | 3-Formyl Rifamycin,1TBDMS,isomer #3 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O[Si](C)(C)C(C)(C)C)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O | 5545.2 | Semi standard non polar | 33892256 | 3-Formyl Rifamycin,1TBDMS,isomer #3 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O[Si](C)(C)C(C)(C)C)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O | 4625.6 | Standard non polar | 33892256 | 3-Formyl Rifamycin,1TBDMS,isomer #3 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O[Si](C)(C)C(C)(C)C)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O | 7604.9 | Standard polar | 33892256 | 3-Formyl Rifamycin,1TBDMS,isomer #4 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O[Si](C)(C)C(C)(C)C)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O | 5528.9 | Semi standard non polar | 33892256 | 3-Formyl Rifamycin,1TBDMS,isomer #4 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O[Si](C)(C)C(C)(C)C)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O | 4619.7 | Standard non polar | 33892256 | 3-Formyl Rifamycin,1TBDMS,isomer #4 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O[Si](C)(C)C(C)(C)C)C(C)C(OC(C)=O)C1C)C(C=O)=C(O)C4=C3C2=O | 7661.3 | Standard polar | 33892256 | 3-Formyl Rifamycin,1TBDMS,isomer #5 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C4=C3C2=O | 5590.3 | Semi standard non polar | 33892256 | 3-Formyl Rifamycin,1TBDMS,isomer #5 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C4=C3C2=O | 4595.3 | Standard non polar | 33892256 | 3-Formyl Rifamycin,1TBDMS,isomer #5 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C4=C3C2=O | 7719.3 | Standard polar | 33892256 | 3-Formyl Rifamycin,1TBDMS,isomer #6 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(C(C=O)=C(O)C4=C3C2=O)N([Si](C)(C)C(C)(C)C)C(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | 5481.2 | Semi standard non polar | 33892256 | 3-Formyl Rifamycin,1TBDMS,isomer #6 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(C(C=O)=C(O)C4=C3C2=O)N([Si](C)(C)C(C)(C)C)C(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | 4568.8 | Standard non polar | 33892256 | 3-Formyl Rifamycin,1TBDMS,isomer #6 | COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(C(C=O)=C(O)C4=C3C2=O)N([Si](C)(C)C(C)(C)C)C(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | 7258.4 | Standard polar | 33892256 |
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