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 19:00:12 UTC |
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Update Date | 2022-03-07 02:54:01 UTC |
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HMDB ID | HMDB0034204 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Clerosterol 3-glucoside |
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Description | Clerosterol 3-glucoside belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Thus, clerosterol 3-glucoside is considered to be a sterol lipid molecule. Clerosterol 3-glucoside is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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Structure | CCC(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C(C)=C InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,21-22,24-33,36-39H,2,7-9,11-19H2,1,3-6H3 |
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Synonyms | Value | Source |
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10H-Phenothiastannin, 10,10-dimethyl-5,5-dioxide | HMDB | 10H-Phenothiastannin,10,10-dimethyl-5,5-dioxide | HMDB |
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Chemical Formula | C35H58O6 |
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Average Molecular Weight | 574.8314 |
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Monoisotopic Molecular Weight | 574.423339588 |
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IUPAC Name | 2-{[14-(5-ethyl-6-methylhept-6-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
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Traditional Name | 2-{[14-(5-ethyl-6-methylhept-6-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
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CAS Registry Number | 123621-00-1 |
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SMILES | CCC(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C(C)=C |
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InChI Identifier | InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,21-22,24-33,36-39H,2,7-9,11-19H2,1,3-6H3 |
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InChI Key | FKZKAGYCKXYXKP-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Stigmastanes and derivatives |
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Direct Parent | Stigmastanes and derivatives |
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Alternative Parents | |
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Substituents | - Stigmastane-skeleton
- Triterpenoid
- Steroidal glycoside
- Delta-5-steroid
- Hexose monosaccharide
- O-glycosyl compound
- Glycosyl compound
- Oxane
- Monosaccharide
- Secondary alcohol
- Oxacycle
- Polyol
- Acetal
- Organoheterocyclic compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Organic oxygen compound
- Alcohol
- 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 | |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 258 - 262 °C | 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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Clerosterol 3-glucoside,1TMS,isomer #1 | C=C(C)C(CC)CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)CCC4(C)C3CCC12C | 4606.8 | Semi standard non polar | 33892256 | Clerosterol 3-glucoside,1TMS,isomer #2 | C=C(C)C(CC)CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)CCC4(C)C3CCC12C | 4603.2 | Semi standard non polar | 33892256 | Clerosterol 3-glucoside,1TMS,isomer #3 | C=C(C)C(CC)CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)CCC4(C)C3CCC12C | 4585.5 | Semi standard non polar | 33892256 | Clerosterol 3-glucoside,1TMS,isomer #4 | C=C(C)C(CC)CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)CCC4(C)C3CCC12C | 4586.5 | Semi standard non polar | 33892256 | Clerosterol 3-glucoside,2TMS,isomer #1 | C=C(C)C(CC)CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)CCC4(C)C3CCC12C | 4526.2 | Semi standard non polar | 33892256 | Clerosterol 3-glucoside,2TMS,isomer #2 | C=C(C)C(CC)CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)CCC4(C)C3CCC12C | 4499.2 | Semi standard non polar | 33892256 | Clerosterol 3-glucoside,2TMS,isomer #3 | C=C(C)C(CC)CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)CCC4(C)C3CCC12C | 4517.3 | Semi standard non polar | 33892256 | Clerosterol 3-glucoside,2TMS,isomer #4 | C=C(C)C(CC)CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)CCC4(C)C3CCC12C | 4504.1 | Semi standard non polar | 33892256 | Clerosterol 3-glucoside,2TMS,isomer #5 | C=C(C)C(CC)CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)CCC4(C)C3CCC12C | 4506.4 | Semi standard non polar | 33892256 | Clerosterol 3-glucoside,2TMS,isomer #6 | C=C(C)C(CC)CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CCC4(C)C3CCC12C | 4505.2 | Semi standard non polar | 33892256 | Clerosterol 3-glucoside,3TMS,isomer #1 | C=C(C)C(CC)CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)CCC4(C)C3CCC12C | 4435.9 | Semi standard non polar | 33892256 | Clerosterol 3-glucoside,3TMS,isomer #2 | C=C(C)C(CC)CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)CCC4(C)C3CCC12C | 4417.1 | Semi standard non polar | 33892256 | Clerosterol 3-glucoside,3TMS,isomer #3 | C=C(C)C(CC)CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CCC4(C)C3CCC12C | 4420.4 | Semi standard non polar | 33892256 | Clerosterol 3-glucoside,3TMS,isomer #4 | C=C(C)C(CC)CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CCC4(C)C3CCC12C | 4459.6 | Semi standard non polar | 33892256 | Clerosterol 3-glucoside,4TMS,isomer #1 | C=C(C)C(CC)CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CCC4(C)C3CCC12C | 4412.0 | Semi standard non polar | 33892256 | Clerosterol 3-glucoside,1TBDMS,isomer #1 | C=C(C)C(CC)CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)CCC4(C)C3CCC12C | 4823.6 | Semi standard non polar | 33892256 | Clerosterol 3-glucoside,1TBDMS,isomer #2 | C=C(C)C(CC)CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)CCC4(C)C3CCC12C | 4837.5 | Semi standard non polar | 33892256 | Clerosterol 3-glucoside,1TBDMS,isomer #3 | C=C(C)C(CC)CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)CCC4(C)C3CCC12C | 4818.3 | Semi standard non polar | 33892256 | Clerosterol 3-glucoside,1TBDMS,isomer #4 | C=C(C)C(CC)CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C | 4820.7 | Semi standard non polar | 33892256 | Clerosterol 3-glucoside,2TBDMS,isomer #1 | C=C(C)C(CC)CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)CCC4(C)C3CCC12C | 4969.4 | Semi standard non polar | 33892256 | Clerosterol 3-glucoside,2TBDMS,isomer #2 | C=C(C)C(CC)CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)CCC4(C)C3CCC12C | 4933.9 | Semi standard non polar | 33892256 | Clerosterol 3-glucoside,2TBDMS,isomer #3 | C=C(C)C(CC)CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C | 4960.0 | Semi standard non polar | 33892256 | Clerosterol 3-glucoside,2TBDMS,isomer #4 | C=C(C)C(CC)CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C5O)CCC4(C)C3CCC12C | 4941.2 | Semi standard non polar | 33892256 | Clerosterol 3-glucoside,2TBDMS,isomer #5 | C=C(C)C(CC)CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C | 4950.8 | Semi standard non polar | 33892256 | Clerosterol 3-glucoside,2TBDMS,isomer #6 | C=C(C)C(CC)CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C | 4942.9 | 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 - Clerosterol 3-glucoside GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4j-7403190000-7cdecdaf6f39051e5294 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clerosterol 3-glucoside GC-MS (1 TMS) - 70eV, Positive | splash10-001i-6414019000-ac8d3586a2dabe9f1ebc | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clerosterol 3-glucoside GC-MS ("Clerosterol 3-glucoside,1TMS,#1" TMS) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clerosterol 3-glucoside GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clerosterol 3-glucoside GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clerosterol 3-glucoside GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clerosterol 3-glucoside GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clerosterol 3-glucoside GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clerosterol 3-glucoside GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clerosterol 3-glucoside GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clerosterol 3-glucoside GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clerosterol 3-glucoside GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clerosterol 3-glucoside GC-MS (TMS_3_1) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clerosterol 3-glucoside GC-MS (TMS_3_2) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clerosterol 3-glucoside GC-MS (TMS_3_3) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clerosterol 3-glucoside GC-MS (TMS_3_4) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clerosterol 3-glucoside GC-MS (TMS_4_1) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clerosterol 3-glucoside GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clerosterol 3-glucoside GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clerosterol 3-glucoside GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clerosterol 3-glucoside GC-MS (TBDMS_1_4) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clerosterol 3-glucoside GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clerosterol 3-glucoside GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clerosterol 3-glucoside GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clerosterol 3-glucoside GC-MS (TBDMS_2_4) - 70eV, Positive | Not Available | 2021-10-15 | 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 - Clerosterol 3-glucoside 10V, Positive-QTOF | splash10-03fs-1107790000-1454da383499c8eba8fc | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clerosterol 3-glucoside 20V, Positive-QTOF | splash10-03dj-2319500000-df55088f11a537885f8e | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clerosterol 3-glucoside 40V, Positive-QTOF | splash10-029b-6549200000-32bf5afb75b5df1c81aa | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clerosterol 3-glucoside 10V, Negative-QTOF | splash10-0229-1202590000-29c697a31e94a423d6f1 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clerosterol 3-glucoside 20V, Negative-QTOF | splash10-03di-1203920000-1d11435c15f8622ec2a0 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clerosterol 3-glucoside 40V, Negative-QTOF | splash10-03dj-7009800000-1247f68c3746e7c62004 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clerosterol 3-glucoside 10V, Positive-QTOF | splash10-004i-2000190000-83472440dd57dcc01007 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clerosterol 3-glucoside 20V, Positive-QTOF | splash10-03dl-9124120000-3ec5e602eaf399e288fd | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clerosterol 3-glucoside 40V, Positive-QTOF | splash10-0gx1-9301410000-90c26509474429988686 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clerosterol 3-glucoside 10V, Negative-QTOF | splash10-00di-0000090000-ca4e1f5b8a7c489805af | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clerosterol 3-glucoside 20V, Negative-QTOF | splash10-00di-4100490000-8e1fbe2572cc07399239 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clerosterol 3-glucoside 40V, Negative-QTOF | splash10-0a4i-9002420000-91b74e417a13b4f62178 | 2021-09-25 | Wishart Lab | View Spectrum |
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