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 20:17:55 UTC |
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Update Date | 2022-03-07 02:54:28 UTC |
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HMDB ID | HMDB0035335 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid |
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Description | (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C(O)C\C=C(/C)C(O)=O)C1CC(O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O InChI=1S/C32H48O6/c1-18(28(36)37)9-11-24(34)19(2)23-17-26(35)32(8)22-10-12-25-29(4,5)27(38-20(3)33)14-15-30(25,6)21(22)13-16-31(23,32)7/h9-10,13,19,23-27,34-35H,11-12,14-17H2,1-8H3,(H,36,37)/b18-9+ |
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Synonyms | Value | Source |
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(24E)-3a-Acetoxy-15a,22S-dihydroxylanosta-7,9(11),24-trien-26-Oate | Generator | (24E)-3a-Acetoxy-15a,22S-dihydroxylanosta-7,9(11),24-trien-26-Oic acid | Generator | (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-Oate | Generator | (24E)-3Α-acetoxy-15α,22S-dihydroxylanosta-7,9(11),24-trien-26-Oate | Generator | (24E)-3Α-acetoxy-15α,22S-dihydroxylanosta-7,9(11),24-trien-26-Oic acid | Generator | 3a-Acetoxy-15a,22S-dihydroxylanosta-7,9(11),24E-trien-26-Oic acid | HMDB | (2E)-6-[5-(Acetyloxy)-12-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-5-hydroxy-2-methylhept-2-enoate | Generator |
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Chemical Formula | C32H48O6 |
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Average Molecular Weight | 528.7199 |
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Monoisotopic Molecular Weight | 528.345089268 |
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IUPAC Name | (2E)-6-[5-(acetyloxy)-12-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-5-hydroxy-2-methylhept-2-enoic acid |
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Traditional Name | (2E)-6-[5-(acetyloxy)-12-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-5-hydroxy-2-methylhept-2-enoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C(O)C\C=C(/C)C(O)=O)C1CC(O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O |
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InChI Identifier | InChI=1S/C32H48O6/c1-18(28(36)37)9-11-24(34)19(2)23-17-26(35)32(8)22-10-12-25-29(4,5)27(38-20(3)33)14-15-30(25,6)21(22)13-16-31(23,32)7/h9-10,13,19,23-27,34-35H,11-12,14-17H2,1-8H3,(H,36,37)/b18-9+ |
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InChI Key | VMVPNJFQQSEVKB-GIJQJNRQSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | Not Available |
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Substituents | Not Available |
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Molecular Framework | Aliphatic homopolycyclic 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 | |
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Role | |
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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid,1TMS,isomer #1 | CC(=O)OC1CCC2(C)C3=CCC4(C)C(C(C)C(C/C=C(\C)C(=O)O)O[Si](C)(C)C)CC(O)C4(C)C3=CCC2C1(C)C | 3980.6 | Semi standard non polar | 33892256 | (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid,1TMS,isomer #2 | CC(=O)OC1CCC2(C)C3=CCC4(C)C(C(C)C(O)C/C=C(\C)C(=O)O[Si](C)(C)C)CC(O)C4(C)C3=CCC2C1(C)C | 3935.7 | Semi standard non polar | 33892256 | (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid,1TMS,isomer #3 | CC(=O)OC1CCC2(C)C3=CCC4(C)C(C(C)C(O)C/C=C(\C)C(=O)O)CC(O[Si](C)(C)C)C4(C)C3=CCC2C1(C)C | 3976.0 | Semi standard non polar | 33892256 | (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid,2TMS,isomer #1 | CC(=O)OC1CCC2(C)C3=CCC4(C)C(C(C)C(C/C=C(\C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)CC(O)C4(C)C3=CCC2C1(C)C | 3809.6 | Semi standard non polar | 33892256 | (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid,2TMS,isomer #2 | CC(=O)OC1CCC2(C)C3=CCC4(C)C(C(C)C(C/C=C(\C)C(=O)O)O[Si](C)(C)C)CC(O[Si](C)(C)C)C4(C)C3=CCC2C1(C)C | 3828.6 | Semi standard non polar | 33892256 | (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid,2TMS,isomer #3 | CC(=O)OC1CCC2(C)C3=CCC4(C)C(C(C)C(O)C/C=C(\C)C(=O)O[Si](C)(C)C)CC(O[Si](C)(C)C)C4(C)C3=CCC2C1(C)C | 3791.1 | Semi standard non polar | 33892256 | (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid,3TMS,isomer #1 | CC(=O)OC1CCC2(C)C3=CCC4(C)C(C(C)C(C/C=C(\C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)CC(O[Si](C)(C)C)C4(C)C3=CCC2C1(C)C | 3670.8 | Semi standard non polar | 33892256 | (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid,1TBDMS,isomer #1 | CC(=O)OC1CCC2(C)C3=CCC4(C)C(C(C)C(C/C=C(\C)C(=O)O)O[Si](C)(C)C(C)(C)C)CC(O)C4(C)C3=CCC2C1(C)C | 4235.7 | Semi standard non polar | 33892256 | (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid,1TBDMS,isomer #2 | CC(=O)OC1CCC2(C)C3=CCC4(C)C(C(C)C(O)C/C=C(\C)C(=O)O[Si](C)(C)C(C)(C)C)CC(O)C4(C)C3=CCC2C1(C)C | 4178.2 | Semi standard non polar | 33892256 | (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid,1TBDMS,isomer #3 | CC(=O)OC1CCC2(C)C3=CCC4(C)C(C(C)C(O)C/C=C(\C)C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C4(C)C3=CCC2C1(C)C | 4220.8 | Semi standard non polar | 33892256 | (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid,2TBDMS,isomer #1 | CC(=O)OC1CCC2(C)C3=CCC4(C)C(C(C)C(C/C=C(\C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC(O)C4(C)C3=CCC2C1(C)C | 4293.3 | Semi standard non polar | 33892256 | (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid,2TBDMS,isomer #2 | CC(=O)OC1CCC2(C)C3=CCC4(C)C(C(C)C(C/C=C(\C)C(=O)O)O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C4(C)C3=CCC2C1(C)C | 4324.0 | Semi standard non polar | 33892256 | (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid,2TBDMS,isomer #3 | CC(=O)OC1CCC2(C)C3=CCC4(C)C(C(C)C(O)C/C=C(\C)C(=O)O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C4(C)C3=CCC2C1(C)C | 4270.4 | Semi standard non polar | 33892256 | (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid,3TBDMS,isomer #1 | CC(=O)OC1CCC2(C)C3=CCC4(C)C(C(C)C(C/C=C(\C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C4(C)C3=CCC2C1(C)C | 4383.9 | Semi standard non polar | 33892256 |
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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 - (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-03gi-1005940000-4dbc2fe15e33f8ef47a8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid GC-MS (2 TMS) - 70eV, Positive | splash10-0a4i-3013069000-29362f2ef4900bf72c70 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid GC-MS (TMS_3_1) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid GC-MS (TBDMS_3_1) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid GC-MS ("(24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid,1TMS,#1" TMS) - 70eV, Positive | Not Available | 2021-10-14 | 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 - (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid 10V, Positive-QTOF | splash10-03xu-0000960000-bbf0d157bf9f2b4fd9f5 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid 20V, Positive-QTOF | splash10-014i-0000910000-f1fd05fea11610cee1e7 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid 40V, Positive-QTOF | splash10-02ti-1102900000-ff5a91a05c9c06a7086c | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid 10V, Negative-QTOF | splash10-004i-1000690000-61b11f6758eebc3eea4b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid 20V, Negative-QTOF | splash10-066r-3000930000-cf730ecbd71fcf4b6429 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid 40V, Negative-QTOF | splash10-05mo-6002900000-4e6e10c6b1569a9efc85 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid 10V, Positive-QTOF | splash10-000i-0209410000-e78644c6b069a838b260 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid 20V, Positive-QTOF | splash10-100r-2109300000-ecc9950a0ddf1ee586f5 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid 40V, Positive-QTOF | splash10-0udi-9104000000-dfd2476c3fb9720e3ab4 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid 10V, Negative-QTOF | splash10-0ar0-9000670000-5acc4625e346033e360d | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid 20V, Negative-QTOF | splash10-0a4i-9001410000-65ff65e01c1f01f2b150 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid 40V, Negative-QTOF | splash10-0a5a-9308600000-986b67ce43b135675614 | 2021-09-25 | Wishart Lab | View Spectrum |
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