Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2018-03-01 20:56:52 UTC |
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Update Date | 2021-09-14 15:44:26 UTC |
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HMDB ID | HMDB0240259 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Stercobilin |
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Description | Stercobilin is the tetrapyrrole chemical compound that is primarily responsible for the brown color of feces. It was originally isolated from feces in 1932. Stercobilin is formed through the reduction of its parent compound stercblinogen. Urobilinogen is actually generated through the degradation of heme, the red pigment in haemoglobin and red blood cells (RBCs). RBCs have a life span of about 120 days. When the RBCs have reached the end of their useful lifespan, the cells are engulfed by macrophages and their constituents recycled or disposed of. Heme is broken down when the heme ring is opened by the enzyme known as heme oxygenase, which is found in the endoplasmic reticulum of the macrophages. The oxidation process produces the linear tetrapyrrole known as biliverdin along with ferric iron (Fe3+), and carbon monoxide (CO). In the next reaction, a second methylene group (located between rings III and IV of the porphyrin ring) is reduced by the enzyme known as biliverdin reductase, producing bilirubin. Bilirubin is significantly less extensively conjugated than biliverdin. This reduction causes a change in the color of the biliverdin molecule from blue-green (vert or verd for green) to yellow-red, which is the color of bilirubin (ruby or rubi for red). In plasma virtually all the bilirubin is tightly bound to plasma proteins, largely albumin, because it is only sparingly soluble in aqueous solutions at physiological pH. In the sinusoids unconjugated bilirubin dissociates from albumin, enters the liver cells across the cell membrane through non-ionic diffusion to the smooth endoplasmatic reticulum. In hepatocytes, bilirubin-UDP-glucuronyltransferase (bilirubin-UGT) adds 2 additional glucuronic acid molecules to bilirubin to produce the more water-soluble version of the molecule known as bilirubin diglucuronide. The bilirubin diglucuronide is transferred rapidly across the canalicular membrane into the bile canaliculi where it is then excreted as bile into the large intestine. The bilirubin is further degraded (reduced) by microbes present in the large intestine to form a colorless product known as urobilinogen. Urobilinogen that remains in the colon can either be reduced to stercobilinogen and finally oxidized to stercobilin, or it can be directly reduced to stercobilin. Stercobilin is responsible for the brown color of human feces. Stercobilin is then excreted in the feces. It is a microbial metabolite. |
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Structure | CC[C@H]1[C@H](CC2=C(C)C(CCC(O)=O)=C(N2)\C=C2/N=C(C[C@@H]3NC(=O)[C@H](CC)[C@H]3C)C(C)=C2CCC(O)=O)NC(=O)[C@@H]1C InChI=1S/C33H46N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15-16,19-21,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-/t16-,19-,20-,21-,26+,27+/m1/s1 |
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Synonyms | Value | Source |
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(2R,3R,4S,16S,17R,18R)-3,18-Diethyl-1,2,3,4,5,15,16,17,18,19,22,24-dodecahydro-2,7,13,17-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoic acid | ChEBI | (2R,3R,4S,16S,17R,18R)-3,18-Diethyl-1,2,3,4,5,15,16,17,18,19,22,24-dodecahydro-2,7,13,17-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropionic acid | ChEBI | Stercobilin | ChEBI | Stercobilin IX | ChEBI | (2R,3R,4S,16S,17R,18R)-3,18-Diethyl-1,2,3,4,5,15,16,17,18,19,22,24-dodecahydro-2,7,13,17-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoate | Generator | (2R,3R,4S,16S,17R,18R)-3,18-Diethyl-1,2,3,4,5,15,16,17,18,19,22,24-dodecahydro-2,7,13,17-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropionate | Generator | (-)-Stercobilin | HMDB | Stercobilin IXalpha | HMDB | Stercobilin IXα | HMDB | Stercobiline | HMDB |
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Chemical Formula | C33H46N4O6 |
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Average Molecular Weight | 594.753 |
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Monoisotopic Molecular Weight | 594.341735217 |
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IUPAC Name | 3-(2-{[(2Z)-3-(2-carboxyethyl)-5-{[(2S,3R,4R)-4-ethyl-3-methyl-5-oxopyrrolidin-2-yl]methyl}-4-methyl-2H-pyrrol-2-ylidene]methyl}-5-{[(2S,3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-yl]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid |
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Traditional Name | (-)-stercobilin |
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CAS Registry Number | 34217-90-8 |
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SMILES | CC[C@H]1[C@H](CC2=C(C)C(CCC(O)=O)=C(N2)\C=C2/N=C(C[C@@H]3NC(=O)[C@H](CC)[C@H]3C)C(C)=C2CCC(O)=O)NC(=O)[C@@H]1C |
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InChI Identifier | InChI=1S/C33H46N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15-16,19-21,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-/t16-,19-,20-,21-,26+,27+/m1/s1 |
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InChI Key | DEEUSUJLZQQESV-BQUSTMGCSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as bilirubins. These are organic compounds containing a dicarboxylic acyclic tetrapyrrole derivative. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Tetrapyrroles and derivatives |
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Sub Class | Bilirubins |
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Direct Parent | Bilirubins |
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Alternative Parents | |
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Substituents | - Bilirubin skeleton
- Dipyrrin
- Dicarboxylic acid or derivatives
- Pyrrolidone
- 2-pyrrolidone
- Substituted pyrrole
- Pyrrole
- Pyrrolidine
- Heteroaromatic compound
- Carboxamide group
- Secondary carboxylic acid amide
- Ketimine
- Lactam
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carboxylic acid derivative
- Carboxylic acid
- Hydrocarbon derivative
- Imine
- Organopnictogen compound
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Organonitrogen compound
- Organooxygen compound
- Organic nitrogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | Not Available |
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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Stercobilin,1TMS,isomer #1 | CC[C@H]1C(=O)N[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)C(CCC(=O)O)=C2C)[C@@H]1C | 4846.1 | Semi standard non polar | 33892256 | Stercobilin,1TMS,isomer #2 | CC[C@H]1C(=O)N[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)C(CCC(=O)O[Si](C)(C)C)=C2C)[C@@H]1C | 4857.3 | Semi standard non polar | 33892256 | Stercobilin,1TMS,isomer #3 | CC[C@H]1C(=O)N[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)C(CCC(=O)O)=C2C)[C@@H]1C | 4879.9 | Semi standard non polar | 33892256 | Stercobilin,1TMS,isomer #4 | CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)C(CCC(=O)O)=C2C)[C@@H]1C | 4707.9 | Semi standard non polar | 33892256 | Stercobilin,1TMS,isomer #5 | CC[C@H]1C(=O)N[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)C(CCC(=O)O)=C2C)[C@@H]1C | 4693.9 | Semi standard non polar | 33892256 | Stercobilin,2TMS,isomer #1 | CC[C@H]1C(=O)N[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)C(CCC(=O)O[Si](C)(C)C)=C2C)[C@@H]1C | 4766.6 | Semi standard non polar | 33892256 | Stercobilin,2TMS,isomer #10 | CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)C(CCC(=O)O)=C2C)[C@@H]1C | 4444.3 | Semi standard non polar | 33892256 | Stercobilin,2TMS,isomer #2 | CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)C(CCC(=O)O)=C2C)[C@@H]1C | 4604.3 | Semi standard non polar | 33892256 | Stercobilin,2TMS,isomer #3 | CC[C@H]1C(=O)N[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)C(CCC(=O)O)=C2C)[C@@H]1C | 4805.6 | Semi standard non polar | 33892256 | Stercobilin,2TMS,isomer #4 | CC[C@H]1C(=O)N[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)C(CCC(=O)O)=C2C)[C@@H]1C | 4582.7 | Semi standard non polar | 33892256 | Stercobilin,2TMS,isomer #5 | CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)C(CCC(=O)O[Si](C)(C)C)=C2C)[C@@H]1C | 4621.3 | Semi standard non polar | 33892256 | Stercobilin,2TMS,isomer #6 | CC[C@H]1C(=O)N[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)=C2C)[C@@H]1C | 4811.4 | Semi standard non polar | 33892256 | Stercobilin,2TMS,isomer #7 | CC[C@H]1C(=O)N[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)C(CCC(=O)O[Si](C)(C)C)=C2C)[C@@H]1C | 4601.5 | Semi standard non polar | 33892256 | Stercobilin,2TMS,isomer #8 | CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)C(CCC(=O)O)=C2C)[C@@H]1C | 4694.1 | Semi standard non polar | 33892256 | Stercobilin,2TMS,isomer #9 | CC[C@H]1C(=O)N[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)C(CCC(=O)O)=C2C)[C@@H]1C | 4675.8 | Semi standard non polar | 33892256 | Stercobilin,3TMS,isomer #1 | CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)C(CCC(=O)O[Si](C)(C)C)=C2C)[C@@H]1C | 4552.1 | Semi standard non polar | 33892256 | Stercobilin,3TMS,isomer #1 | CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)C(CCC(=O)O[Si](C)(C)C)=C2C)[C@@H]1C | 4590.9 | Standard non polar | 33892256 | Stercobilin,3TMS,isomer #1 | CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)C(CCC(=O)O[Si](C)(C)C)=C2C)[C@@H]1C | 6285.1 | Standard polar | 33892256 | Stercobilin,3TMS,isomer #10 | CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)C(CCC(=O)O)=C2C)[C@@H]1C | 4515.2 | Semi standard non polar | 33892256 | Stercobilin,3TMS,isomer #10 | CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)C(CCC(=O)O)=C2C)[C@@H]1C | 4677.7 | Standard non polar | 33892256 | Stercobilin,3TMS,isomer #10 | CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)C(CCC(=O)O)=C2C)[C@@H]1C | 6097.6 | Standard polar | 33892256 | Stercobilin,3TMS,isomer #2 | CC[C@H]1C(=O)N[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)=C2C)[C@@H]1C | 4729.4 | Semi standard non polar | 33892256 | Stercobilin,3TMS,isomer #2 | CC[C@H]1C(=O)N[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)=C2C)[C@@H]1C | 4661.5 | Standard non polar | 33892256 | Stercobilin,3TMS,isomer #2 | CC[C@H]1C(=O)N[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)=C2C)[C@@H]1C | 6491.6 | Standard polar | 33892256 | Stercobilin,3TMS,isomer #3 | CC[C@H]1C(=O)N[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)C(CCC(=O)O[Si](C)(C)C)=C2C)[C@@H]1C | 4523.6 | Semi standard non polar | 33892256 | Stercobilin,3TMS,isomer #3 | CC[C@H]1C(=O)N[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)C(CCC(=O)O[Si](C)(C)C)=C2C)[C@@H]1C | 4603.7 | Standard non polar | 33892256 | Stercobilin,3TMS,isomer #3 | CC[C@H]1C(=O)N[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)C(CCC(=O)O[Si](C)(C)C)=C2C)[C@@H]1C | 6251.6 | Standard polar | 33892256 | Stercobilin,3TMS,isomer #4 | CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)C(CCC(=O)O)=C2C)[C@@H]1C | 4609.8 | Semi standard non polar | 33892256 | Stercobilin,3TMS,isomer #4 | CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)C(CCC(=O)O)=C2C)[C@@H]1C | 4671.2 | Standard non polar | 33892256 | Stercobilin,3TMS,isomer #4 | CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)C(CCC(=O)O)=C2C)[C@@H]1C | 6276.5 | Standard polar | 33892256 | Stercobilin,3TMS,isomer #5 | CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)C(CCC(=O)O)=C2C)[C@@H]1C | 4399.9 | Semi standard non polar | 33892256 | Stercobilin,3TMS,isomer #5 | CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)C(CCC(=O)O)=C2C)[C@@H]1C | 4607.3 | Standard non polar | 33892256 | Stercobilin,3TMS,isomer #5 | CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)C(CCC(=O)O)=C2C)[C@@H]1C | 6039.4 | Standard polar | 33892256 | Stercobilin,3TMS,isomer #6 | CC[C@H]1C(=O)N[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)C(CCC(=O)O)=C2C)[C@@H]1C | 4592.7 | Semi standard non polar | 33892256 | Stercobilin,3TMS,isomer #6 | CC[C@H]1C(=O)N[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)C(CCC(=O)O)=C2C)[C@@H]1C | 4690.2 | Standard non polar | 33892256 | Stercobilin,3TMS,isomer #6 | CC[C@H]1C(=O)N[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)C(CCC(=O)O)=C2C)[C@@H]1C | 6240.9 | Standard polar | 33892256 | Stercobilin,3TMS,isomer #7 | CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)=C2C)[C@@H]1C | 4627.0 | Semi standard non polar | 33892256 | Stercobilin,3TMS,isomer #7 | CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)=C2C)[C@@H]1C | 4662.8 | Standard non polar | 33892256 | Stercobilin,3TMS,isomer #7 | CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)=C2C)[C@@H]1C | 6296.2 | Standard polar | 33892256 | Stercobilin,3TMS,isomer #8 | CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)C(CCC(=O)O[Si](C)(C)C)=C2C)[C@@H]1C | 4418.4 | Semi standard non polar | 33892256 | Stercobilin,3TMS,isomer #8 | CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)C(CCC(=O)O[Si](C)(C)C)=C2C)[C@@H]1C | 4600.5 | Standard non polar | 33892256 | Stercobilin,3TMS,isomer #8 | CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)C(CCC(=O)O[Si](C)(C)C)=C2C)[C@@H]1C | 6054.9 | Standard polar | 33892256 | Stercobilin,3TMS,isomer #9 | CC[C@H]1C(=O)N[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)=C2C)[C@@H]1C | 4608.2 | Semi standard non polar | 33892256 | Stercobilin,3TMS,isomer #9 | CC[C@H]1C(=O)N[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)=C2C)[C@@H]1C | 4682.5 | Standard non polar | 33892256 | Stercobilin,3TMS,isomer #9 | CC[C@H]1C(=O)N[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)=C2C)[C@@H]1C | 6260.5 | Standard polar | 33892256 | Stercobilin,4TMS,isomer #1 | CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)=C2C)[C@@H]1C | 4561.2 | Semi standard non polar | 33892256 | Stercobilin,4TMS,isomer #1 | CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)=C2C)[C@@H]1C | 4642.8 | Standard non polar | 33892256 | Stercobilin,4TMS,isomer #1 | CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)=C2C)[C@@H]1C | 5991.1 | Standard polar | 33892256 | Stercobilin,4TMS,isomer #2 | CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)C(CCC(=O)O[Si](C)(C)C)=C2C)[C@@H]1C | 4395.8 | Semi standard non polar | 33892256 | Stercobilin,4TMS,isomer #2 | CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)C(CCC(=O)O[Si](C)(C)C)=C2C)[C@@H]1C | 4602.4 | Standard non polar | 33892256 | Stercobilin,4TMS,isomer #2 | CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)C(CCC(=O)O[Si](C)(C)C)=C2C)[C@@H]1C | 5738.4 | Standard polar | 33892256 | Stercobilin,4TMS,isomer #3 | CC[C@H]1C(=O)N[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)=C2C)[C@@H]1C | 4541.1 | Semi standard non polar | 33892256 | Stercobilin,4TMS,isomer #3 | CC[C@H]1C(=O)N[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)=C2C)[C@@H]1C | 4659.0 | Standard non polar | 33892256 | Stercobilin,4TMS,isomer #3 | CC[C@H]1C(=O)N[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)=C2C)[C@@H]1C | 5957.5 | Standard polar | 33892256 | Stercobilin,4TMS,isomer #4 | CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)C(CCC(=O)O)=C2C)[C@@H]1C | 4465.3 | Semi standard non polar | 33892256 | Stercobilin,4TMS,isomer #4 | CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)C(CCC(=O)O)=C2C)[C@@H]1C | 4670.9 | Standard non polar | 33892256 | Stercobilin,4TMS,isomer #4 | CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)C(CCC(=O)O)=C2C)[C@@H]1C | 5781.8 | Standard polar | 33892256 | Stercobilin,4TMS,isomer #5 | CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)=C2C)[C@@H]1C | 4481.2 | Semi standard non polar | 33892256 | Stercobilin,4TMS,isomer #5 | CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)=C2C)[C@@H]1C | 4664.7 | Standard non polar | 33892256 | Stercobilin,4TMS,isomer #5 | CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)=C2C)[C@@H]1C | 5803.2 | Standard polar | 33892256 | Stercobilin,1TBDMS,isomer #1 | CC[C@H]1C(=O)N[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)C(CCC(=O)O)=C2C)[C@@H]1C | 5028.7 | Semi standard non polar | 33892256 | Stercobilin,1TBDMS,isomer #2 | CC[C@H]1C(=O)N[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C2C)[C@@H]1C | 5039.4 | Semi standard non polar | 33892256 | Stercobilin,1TBDMS,isomer #3 | CC[C@H]1C(=O)N[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C(C)(C)C)C(CCC(=O)O)=C2C)[C@@H]1C | 5035.4 | Semi standard non polar | 33892256 | Stercobilin,1TBDMS,isomer #4 | CC[C@H]1C(=O)N([Si](C)(C)C(C)(C)C)[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)C(CCC(=O)O)=C2C)[C@@H]1C | 4924.7 | Semi standard non polar | 33892256 | Stercobilin,1TBDMS,isomer #5 | CC[C@H]1C(=O)N[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C(C)(C)C)[NH]3)C(CCC(=O)O)=C2C)[C@@H]1C | 4894.1 | Semi standard non polar | 33892256 | Stercobilin,2TBDMS,isomer #1 | CC[C@H]1C(=O)N[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C2C)[C@@H]1C | 5078.9 | Semi standard non polar | 33892256 | Stercobilin,2TBDMS,isomer #10 | CC[C@H]1C(=O)N([Si](C)(C)C(C)(C)C)[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C(C)(C)C)[NH]3)C(CCC(=O)O)=C2C)[C@@H]1C | 4844.8 | Semi standard non polar | 33892256 | Stercobilin,2TBDMS,isomer #2 | CC[C@H]1C(=O)N([Si](C)(C)C(C)(C)C)[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)C(CCC(=O)O)=C2C)[C@@H]1C | 4973.1 | Semi standard non polar | 33892256 | Stercobilin,2TBDMS,isomer #3 | CC[C@H]1C(=O)N[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C(C)(C)C)C(CCC(=O)O)=C2C)[C@@H]1C | 5107.3 | Semi standard non polar | 33892256 | Stercobilin,2TBDMS,isomer #4 | CC[C@H]1C(=O)N[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C(C)(C)C)[NH]3)C(CCC(=O)O)=C2C)[C@@H]1C | 4940.5 | Semi standard non polar | 33892256 | Stercobilin,2TBDMS,isomer #5 | CC[C@H]1C(=O)N([Si](C)(C)C(C)(C)C)[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C2C)[C@@H]1C | 4986.5 | Semi standard non polar | 33892256 | Stercobilin,2TBDMS,isomer #6 | CC[C@H]1C(=O)N[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C(C)(C)C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C2C)[C@@H]1C | 5110.3 | Semi standard non polar | 33892256 | Stercobilin,2TBDMS,isomer #7 | CC[C@H]1C(=O)N[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C(C)(C)C)[NH]3)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C2C)[C@@H]1C | 4955.9 | Semi standard non polar | 33892256 | Stercobilin,2TBDMS,isomer #8 | CC[C@H]1C(=O)N([Si](C)(C)C(C)(C)C)[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C(C)(C)C)C(CCC(=O)O)=C2C)[C@@H]1C | 5031.7 | Semi standard non polar | 33892256 | Stercobilin,2TBDMS,isomer #9 | CC[C@H]1C(=O)N[C@@H](CC2=N/C(=C\C3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C)C(CCC(=O)O)=C2C)[C@@H]1C | 5007.4 | 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 - Stercobilin GC-MS ("Stercobilin,1TMS,#1" TMS) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Stercobilin GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Stercobilin GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Stercobilin GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Stercobilin GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Stercobilin GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Stercobilin GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Stercobilin GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Stercobilin GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Stercobilin GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Stercobilin GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Stercobilin GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Stercobilin GC-MS (TMS_2_7) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Stercobilin GC-MS (TMS_2_8) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Stercobilin GC-MS (TMS_2_9) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Stercobilin GC-MS (TMS_2_10) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Stercobilin GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Stercobilin GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Stercobilin GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Stercobilin GC-MS (TBDMS_1_4) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Stercobilin GC-MS (TBDMS_1_5) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Stercobilin GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Stercobilin GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Stercobilin GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Stercobilin GC-MS (TBDMS_2_4) - 70eV, Positive | Not Available | 2021-10-16 | 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 - Stercobilin 10V, Positive-QTOF | splash10-004i-0000090000-80abce3e1b5b633de45c | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Stercobilin 20V, Positive-QTOF | splash10-002k-0110290000-74155d790c51cb5f4f64 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Stercobilin 40V, Positive-QTOF | splash10-00kk-2250970000-ca8deae27a6888e1c0d9 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Stercobilin 10V, Negative-QTOF | splash10-002f-0000090000-bea486462a6e82c61e6a | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Stercobilin 20V, Negative-QTOF | splash10-004m-1000190000-0cfa4abfbc03ce47cce8 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Stercobilin 40V, Negative-QTOF | splash10-0006-9010350000-6e1d6331d86917b843f0 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Stercobilin 10V, Negative-QTOF | splash10-0006-0000090000-567dfbe6efb0fc293caa | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Stercobilin 20V, Negative-QTOF | splash10-06rx-0100970000-34b0639e34a29d36b0a2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Stercobilin 40V, Negative-QTOF | splash10-006x-2720960000-913bff59f1ce6be92215 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Stercobilin 10V, Positive-QTOF | splash10-0udi-0000940000-e911f2a7c65201a17cd1 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Stercobilin 20V, Positive-QTOF | splash10-0fba-0200960000-112789f3b6500034d7c3 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Stercobilin 40V, Positive-QTOF | splash10-001i-2200930000-f1e79c43c389134cf5e8 | 2021-09-25 | Wishart Lab | View Spectrum |
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