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 17:47:59 UTC |
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Update Date | 2022-03-07 02:53:15 UTC |
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HMDB ID | HMDB0032123 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol |
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Description | (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol, also known as (3β,5α,6α,9α,22E,24R)-ergosta-7,22-diene-3,5,6,9-tetrol, belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Based on a literature review a small amount of articles have been published on (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol. |
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Structure | CC(C)C(C)\C=C\C(C)C1CCC2C3=CC(O)C4(O)CC(O)CCC4(C)C3(O)CCC12C InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h7-8,15,17-22,24,29-32H,9-14,16H2,1-6H3/b8-7+ |
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Synonyms | Value | Source |
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(3b,5a,6a,9a,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol | Generator | (3Β,5α,6α,9α,22E,24R)-ergosta-7,22-diene-3,5,6,9-tetrol | Generator | Quillaate 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[apiosyl-(1->3)-xylosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4-acetyl-fucosyl] ester | HMDB |
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Chemical Formula | C28H46O4 |
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Average Molecular Weight | 446.6624 |
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Monoisotopic Molecular Weight | 446.33960996 |
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IUPAC Name | 14-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-1,5,7,8-tetrol |
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Traditional Name | 14-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-1,5,7,8-tetrol |
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CAS Registry Number | 211486-15-6 |
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SMILES | CC(C)C(C)\C=C\C(C)C1CCC2C3=CC(O)C4(O)CC(O)CCC4(C)C3(O)CCC12C |
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InChI Identifier | InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h7-8,15,17-22,24,29-32H,9-14,16H2,1-6H3/b8-7+ |
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InChI Key | NYMHFYDQBMRBMB-BQYQJAHWSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. |
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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 | Ergostane steroids |
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Direct Parent | Ergosterols and derivatives |
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Alternative Parents | |
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Substituents | - Ergosterol-skeleton
- 3-hydroxy-delta-7-steroid
- 3-hydroxysteroid
- 6-hydroxysteroid
- 5-hydroxysteroid
- Hydroxysteroid
- Delta-7-steroid
- Cyclic alcohol
- Tertiary alcohol
- Secondary alcohol
- Polyol
- Hydrocarbon derivative
- Organic oxygen compound
- Alcohol
- Organooxygen compound
- Aliphatic homopolycyclic compound
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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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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(3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol | CC(C)C(C)\C=C\C(C)C1CCC2C3=CC(O)C4(O)CC(O)CCC4(C)C3(O)CCC12C | 3364.5 | Standard polar | 33892256 | (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol | CC(C)C(C)\C=C\C(C)C1CCC2C3=CC(O)C4(O)CC(O)CCC4(C)C3(O)CCC12C | 3016.3 | Standard non polar | 33892256 | (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol | CC(C)C(C)\C=C\C(C)C1CCC2C3=CC(O)C4(O)CC(O)CCC4(C)C3(O)CCC12C | 3608.1 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol,1TMS,isomer #1 | CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C)C4(O)CC(O)CCC4(C)C3(O)CCC21C | 3767.9 | Semi standard non polar | 33892256 | (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol,1TMS,isomer #2 | CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O[Si](C)(C)C)CC(O)CCC4(C)C3(O)CCC21C | 3728.9 | Semi standard non polar | 33892256 | (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol,1TMS,isomer #3 | CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O)CC(O[Si](C)(C)C)CCC4(C)C3(O)CCC21C | 3727.6 | Semi standard non polar | 33892256 | (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol,1TMS,isomer #4 | CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O)CC(O)CCC4(C)C3(O[Si](C)(C)C)CCC21C | 3717.2 | Semi standard non polar | 33892256 | (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol,2TMS,isomer #1 | CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C)C4(O[Si](C)(C)C)CC(O)CCC4(C)C3(O)CCC21C | 3796.9 | Semi standard non polar | 33892256 | (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol,2TMS,isomer #2 | CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C)C4(O)CC(O[Si](C)(C)C)CCC4(C)C3(O)CCC21C | 3809.1 | Semi standard non polar | 33892256 | (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol,2TMS,isomer #3 | CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C)C4(O)CC(O)CCC4(C)C3(O[Si](C)(C)C)CCC21C | 3746.9 | Semi standard non polar | 33892256 | (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol,2TMS,isomer #4 | CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O[Si](C)(C)C)CC(O[Si](C)(C)C)CCC4(C)C3(O)CCC21C | 3749.0 | Semi standard non polar | 33892256 | (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol,2TMS,isomer #5 | CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O[Si](C)(C)C)CC(O)CCC4(C)C3(O[Si](C)(C)C)CCC21C | 3653.5 | Semi standard non polar | 33892256 | (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol,2TMS,isomer #6 | CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O)CC(O[Si](C)(C)C)CCC4(C)C3(O[Si](C)(C)C)CCC21C | 3738.6 | Semi standard non polar | 33892256 | (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol,3TMS,isomer #1 | CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C)C4(O[Si](C)(C)C)CC(O[Si](C)(C)C)CCC4(C)C3(O)CCC21C | 3760.6 | Semi standard non polar | 33892256 | (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol,3TMS,isomer #2 | CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C)C4(O[Si](C)(C)C)CC(O)CCC4(C)C3(O[Si](C)(C)C)CCC21C | 3652.1 | Semi standard non polar | 33892256 | (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol,3TMS,isomer #3 | CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C)C4(O)CC(O[Si](C)(C)C)CCC4(C)C3(O[Si](C)(C)C)CCC21C | 3665.3 | Semi standard non polar | 33892256 | (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol,3TMS,isomer #4 | CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O[Si](C)(C)C)CC(O[Si](C)(C)C)CCC4(C)C3(O[Si](C)(C)C)CCC21C | 3588.0 | Semi standard non polar | 33892256 | (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol,4TMS,isomer #1 | CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C)C4(O[Si](C)(C)C)CC(O[Si](C)(C)C)CCC4(C)C3(O[Si](C)(C)C)CCC21C | 3613.0 | Semi standard non polar | 33892256 | (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol,1TBDMS,isomer #1 | CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C(C)(C)C)C4(O)CC(O)CCC4(C)C3(O)CCC21C | 3991.0 | Semi standard non polar | 33892256 | (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol,1TBDMS,isomer #2 | CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O[Si](C)(C)C(C)(C)C)CC(O)CCC4(C)C3(O)CCC21C | 3947.1 | Semi standard non polar | 33892256 | (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol,1TBDMS,isomer #3 | CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O)CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3(O)CCC21C | 3953.1 | Semi standard non polar | 33892256 | (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol,1TBDMS,isomer #4 | CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O)CC(O)CCC4(C)C3(O[Si](C)(C)C(C)(C)C)CCC21C | 3931.4 | Semi standard non polar | 33892256 | (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol,2TBDMS,isomer #1 | CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C(C)(C)C)C4(O[Si](C)(C)C(C)(C)C)CC(O)CCC4(C)C3(O)CCC21C | 4235.6 | Semi standard non polar | 33892256 | (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol,2TBDMS,isomer #2 | CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C(C)(C)C)C4(O)CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3(O)CCC21C | 4237.9 | Semi standard non polar | 33892256 | (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol,2TBDMS,isomer #3 | CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C(C)(C)C)C4(O)CC(O)CCC4(C)C3(O[Si](C)(C)C(C)(C)C)CCC21C | 4182.2 | Semi standard non polar | 33892256 | (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol,2TBDMS,isomer #4 | CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3(O)CCC21C | 4172.5 | Semi standard non polar | 33892256 | (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol,2TBDMS,isomer #5 | CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O[Si](C)(C)C(C)(C)C)CC(O)CCC4(C)C3(O[Si](C)(C)C(C)(C)C)CCC21C | 4087.5 | Semi standard non polar | 33892256 | (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol,2TBDMS,isomer #6 | CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O)CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3(O[Si](C)(C)C(C)(C)C)CCC21C | 4165.3 | Semi standard non polar | 33892256 | (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol,3TBDMS,isomer #1 | CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C(C)(C)C)C4(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3(O)CCC21C | 4382.0 | Semi standard non polar | 33892256 | (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol,3TBDMS,isomer #2 | CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C(C)(C)C)C4(O[Si](C)(C)C(C)(C)C)CC(O)CCC4(C)C3(O[Si](C)(C)C(C)(C)C)CCC21C | 4273.0 | Semi standard non polar | 33892256 | (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol,3TBDMS,isomer #3 | CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C(C)(C)C)C4(O)CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3(O[Si](C)(C)C(C)(C)C)CCC21C | 4273.3 | Semi standard non polar | 33892256 | (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol,3TBDMS,isomer #4 | CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3(O[Si](C)(C)C(C)(C)C)CCC21C | 4206.4 | 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 - (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol GC-MS (Non-derivatized) - 70eV, Positive | splash10-1030-4233900000-f8f0bc9768cebd541542 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol GC-MS (3 TMS) - 70eV, Positive | splash10-0002-2130029000-d30023788d47c6ae27ff | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | 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 - (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol 10V, Positive-QTOF | splash10-01t9-1001900000-64ef404e714c857ae970 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol 20V, Positive-QTOF | splash10-01ua-8017900000-f016f35e085dc78ce9af | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol 40V, Positive-QTOF | splash10-001j-9412100000-5cb55971fa8d2fde8533 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol 10V, Negative-QTOF | splash10-0002-0000900000-45e98d2a98057ef1627c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol 20V, Negative-QTOF | splash10-004j-0300900000-e3b78d411789b8293b72 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol 40V, Negative-QTOF | splash10-004r-5329700000-9b6e45e0855f89ed974d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol 10V, Positive-QTOF | splash10-0002-1004900000-1bd3e9250e27df8718f4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol 20V, Positive-QTOF | splash10-0pba-8109300000-079f530e90a305b4cc6c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol 40V, Positive-QTOF | splash10-053r-9111000000-37b1042acc26257ab026 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol 10V, Negative-QTOF | splash10-0002-0000900000-07e12eadb03e9e949d49 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol 20V, Negative-QTOF | splash10-0002-0000900000-f9f9eee46a1fcb39ac4b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol 40V, Negative-QTOF | splash10-0007-0006900000-a805b62cf20af6bd7033 | 2021-09-22 | Wishart Lab | View Spectrum |
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