Record Information |
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Version | 5.0 |
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Status | Predicted |
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Creation Date | 2017-09-13 15:50:00 UTC |
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Update Date | 2021-09-14 15:46:12 UTC |
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HMDB ID | HMDB0127705 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | [(1R,16Z,24Z,29Z)-1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-trien-18-yl]oxidanesulfonic acid |
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Description | [(1r,16z,24z,29z)-1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-trien-18-yl]oxidanesulfonic acid is classified as a member of the macrolide lactams. Macrolide lactams are cyclic polyketides containing both a cyclic amide and a cyclic ester group. [(1r,16z,24z,29z)-1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-trien-18-yl]oxidanesulfonic acid is considered to be a practically insoluble (in water) and an extremely strong acidic compound. [(1r,16z,24z,29z)-1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-trien-18-yl]oxidanesulfonic acid can be found in humans. |
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Structure | [H]\C1=C([H])\C([H])(C)CC([H])(C)C(=O)C([H])(OC)C([H])(OS(O)(=O)=O)\C(C)=C([H])/C([H])(C)C(=O)CC([H])(OC(=O)C2([H])CCCCN2C(=O)C(=O)[C@]2(O)OC([H])(CCC2([H])C)CC([H])(OC)\C(C)=C([H])/C2([H])OC12[H])C([H])(C)CC1([H])CCC([H])(O)C([H])(C1)OC InChI=1S/C51H79NO17S/c1-28-14-19-40-44(66-40)24-31(4)41(63-8)26-36-17-15-34(7)51(59,68-36)48(56)49(57)52-20-12-11-13-37(52)50(58)67-42(30(3)23-35-16-18-38(53)43(25-35)64-9)27-39(54)29(2)22-33(6)46(69-70(60,61)62)47(65-10)45(55)32(5)21-28/h14,19,22,24,28-30,32,34-38,40-44,46-47,53,59H,11-13,15-18,20-21,23,25-27H2,1-10H3,(H,60,61,62)/b19-14-,31-24-,33-22-/t28?,29?,30?,32?,34?,35?,36?,37?,38?,40?,41?,42?,43?,44?,46?,47?,51-/m1/s1 |
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Synonyms | Value | Source |
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[(1R,16Z,24Z,29Z)-1-Hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-trien-18-yl]oxidanesulfonate | Generator | [(1R,16Z,24Z,29Z)-1-Hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-trien-18-yl]oxidanesulphonate | Generator | [(1R,16Z,24Z,29Z)-1-Hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-trien-18-yl]oxidanesulphonic acid | Generator |
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Chemical Formula | C51H79NO17S |
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Average Molecular Weight | 1010.24 |
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Monoisotopic Molecular Weight | 1009.506871262 |
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IUPAC Name | [(1R,16Z,24Z,29Z)-1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0^{4,9}.0^{26,28}]heptatriaconta-16,24,29-trien-18-yl]oxidanesulfonic acid |
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Traditional Name | [(1R,16Z,24Z,29Z)-1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0^{4,9}.0^{26,28}]heptatriaconta-16,24,29-trien-18-yl]oxidanesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | [H]\C1=C([H])\C([H])(C)CC([H])(C)C(=O)C([H])(OC)C([H])(OS(O)(=O)=O)\C(C)=C([H])/C([H])(C)C(=O)CC([H])(OC(=O)C2([H])CCCCN2C(=O)C(=O)[C@]2(O)OC([H])(CCC2([H])C)CC([H])(OC)\C(C)=C([H])/C2([H])OC12[H])C([H])(C)CC1([H])CCC([H])(O)C([H])(C1)OC |
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InChI Identifier | InChI=1S/C51H79NO17S/c1-28-14-19-40-44(66-40)24-31(4)41(63-8)26-36-17-15-34(7)51(59,68-36)48(56)49(57)52-20-12-11-13-37(52)50(58)67-42(30(3)23-35-16-18-38(53)43(25-35)64-9)27-39(54)29(2)22-33(6)46(69-70(60,61)62)47(65-10)45(55)32(5)21-28/h14,19,22,24,28-30,32,34-38,40-44,46-47,53,59H,11-13,15-18,20-21,23,25-27H2,1-10H3,(H,60,61,62)/b19-14-,31-24-,33-22-/t28?,29?,30?,32?,34?,35?,36?,37?,38?,40?,41?,42?,43?,44?,46?,47?,51-/m1/s1 |
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InChI Key | IASFTZUIHBFCFX-RVTOTPHVSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Macrolide lactams |
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Sub Class | Not Available |
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Direct Parent | Macrolide lactams |
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Alternative Parents | |
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Substituents | - Macrolide lactam
- Alpha-amino acid ester
- Macrolide
- Alpha-amino acid or derivatives
- Cyclohexanol
- Oxane
- Piperidine
- Sulfuric acid monoester
- Sulfate-ester
- Sulfuric acid ester
- Alkyl sulfate
- Cyclic alcohol
- Organic sulfuric acid or derivatives
- Tertiary carboxylic acid amide
- Secondary alcohol
- Cyclic ketone
- Carboxamide group
- Carboxylic acid ester
- Hemiacetal
- Ketone
- Lactam
- Lactone
- Azacycle
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Dialkyl ether
- Oxirane
- Ether
- Monocarboxylic acid or derivatives
- Organopnictogen compound
- Alcohol
- Carbonyl group
- Organic nitrogen compound
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesNot Available |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [(1R,16Z,24Z,29Z)-1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-trien-18-yl]oxidanesulfonic acid 10V, Positive-QTOF | splash10-03dl-5000000009-54c6906ac95178d2ca95 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [(1R,16Z,24Z,29Z)-1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-trien-18-yl]oxidanesulfonic acid 20V, Positive-QTOF | splash10-01vo-1200000029-075a77c3ecdb04d88aa2 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [(1R,16Z,24Z,29Z)-1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-trien-18-yl]oxidanesulfonic acid 40V, Positive-QTOF | splash10-0fe3-3300000039-0f1cc502eea0d5318494 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [(1R,16Z,24Z,29Z)-1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-trien-18-yl]oxidanesulfonic acid 10V, Negative-QTOF | splash10-0a4i-9000000004-c28cb8d61b34363b2035 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [(1R,16Z,24Z,29Z)-1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-trien-18-yl]oxidanesulfonic acid 20V, Negative-QTOF | splash10-03fu-1000000019-9bada78f974d55027b08 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [(1R,16Z,24Z,29Z)-1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-trien-18-yl]oxidanesulfonic acid 40V, Negative-QTOF | splash10-03di-3000000019-2a9bab0b9893b2f87e7e | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [(1R,16Z,24Z,29Z)-1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-trien-18-yl]oxidanesulfonic acid 10V, Positive-QTOF | splash10-03di-3000000009-2b34e587ae06ced57ed1 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [(1R,16Z,24Z,29Z)-1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-trien-18-yl]oxidanesulfonic acid 20V, Positive-QTOF | splash10-03dl-1000000039-a9c03998d90502da5329 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [(1R,16Z,24Z,29Z)-1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-trien-18-yl]oxidanesulfonic acid 40V, Positive-QTOF | splash10-01qc-8600000069-0e287e4c99bcb72b6c6b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [(1R,16Z,24Z,29Z)-1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-trien-18-yl]oxidanesulfonic acid 10V, Negative-QTOF | splash10-0a4i-9000000000-f30e28a5a044a42746f3 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [(1R,16Z,24Z,29Z)-1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-trien-18-yl]oxidanesulfonic acid 20V, Negative-QTOF | splash10-0bvi-2000000009-36e16bd46ac746a05316 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [(1R,16Z,24Z,29Z)-1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-trien-18-yl]oxidanesulfonic acid 40V, Negative-QTOF | splash10-06r2-9200000188-7f4a58e93d075badcdfb | 2021-09-24 | Wishart Lab | View Spectrum |
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