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 17:33:04 UTC |
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Update Date | 2022-03-07 02:52:19 UTC |
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HMDB ID | HMDB0029855 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Cochineal Red A |
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Description | Cochineal Red A is a synthetic food colouring. Because it is an azo dye, it may elicit intolerance in people allergic to salicylates (aspirin). Additionally, it is a histamine liberator, and may intensify symptoms of asthma. Ponceau 4R (also known as Food Red 7[citation needed], C.I. 16255[citation needed], Cochineal Red A[citation needed], New Coccine, Acid Red 18, SX purple[citation needed]) is a synthetic colourant that may be added to foods to induce a colour change. It is denoted by E Number E124, and has the capacity for inducing an allergic reaction. Its chemical name is trisodium salt of 1-(4-sulpho-1-napthylazo)- 2-napthol- 6,8-disulphonic acid. Ponceau 4R is a red azo dye usually synthesized from coal tar which can be used in a variety of food products |
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Structure | OC1=C(\N=N\C2=CC=C(C3=CC=CC=C23)S(O)(=O)=O)C2=C(C=C(C=C2C=C1)S(O)(=O)=O)S(O)(=O)=O InChI=1S/C20H14N2O10S3/c23-16-7-5-11-9-12(33(24,25)26)10-18(35(30,31)32)19(11)20(16)22-21-15-6-8-17(34(27,28)29)14-4-2-1-3-13(14)15/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32)/b22-21+ |
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Synonyms | Value | Source |
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7-Hydroxy-8-[(4-sulfO-1-naphthalenyl)azo]-1,3-naphthalenedisulfonic acid, 9ci | HMDB | Acid scarlet 3R | HMDB | Brilliant ponceau 3R | HMDB | Brilliant scarlet 3R | HMDB | C.I. 16255 | HMDB | C.I. acid red 18 | HMDB | C.I. FOOD red 7 | HMDB | Coccine | HMDB | e124 | HMDB | FOOD Red no. 102 | HMDB | Kayaku acid brilliant scarlet 3R | HMDB | Naphthalene scarlet 4R | HMDB | Neucoccin | HMDB | New coccine | HMDB | Ponceau 4R | HMDB | Strawberry red | HMDB | 7-Hydroxy-8-[(e)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-1,3-disulfonate | Generator | 7-Hydroxy-8-[(e)-2-(4-sulphonaphthalen-1-yl)diazen-1-yl]naphthalene-1,3-disulphonate | Generator | 7-Hydroxy-8-[(e)-2-(4-sulphonaphthalen-1-yl)diazen-1-yl]naphthalene-1,3-disulphonic acid | Generator |
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Chemical Formula | C20H14N2O10S3 |
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Average Molecular Weight | 538.528 |
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Monoisotopic Molecular Weight | 537.981056748 |
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IUPAC Name | 7-hydroxy-8-[(E)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-1,3-disulfonic acid |
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Traditional Name | 7-hydroxy-8-[(E)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-1,3-disulfonic acid |
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CAS Registry Number | 7244-14-6 |
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SMILES | OC1=C(\N=N\C2=CC=C(C3=CC=CC=C23)S(O)(=O)=O)C2=C(C=C(C=C2C=C1)S(O)(=O)=O)S(O)(=O)=O |
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InChI Identifier | InChI=1S/C20H14N2O10S3/c23-16-7-5-11-9-12(33(24,25)26)10-18(35(30,31)32)19(11)20(16)22-21-15-6-8-17(34(27,28)29)14-4-2-1-3-13(14)15/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32)/b22-21+ |
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InChI Key | JZGWEIPJUAIDHM-QURGRASLSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 1,1'-azonaphthalenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to the 1-position of a naphthalene ring system. Naphthalene is a compound made up of two fused benzene rings. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Naphthalenes |
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Sub Class | 1,1'-azonaphthalenes |
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Direct Parent | 1,1'-azonaphthalenes |
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Alternative Parents | |
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Substituents | - 1,1'-azonaphthalene
- 2-naphthalene sulfonate
- 1-naphthalene sulfonate
- Naphthalene sulfonic acid or derivatives
- 2-naphthalene sulfonic acid or derivatives
- 1-naphthalene sulfonic acid or derivatives
- Naphthalene sulfonate
- 2-naphthol
- Arylsulfonic acid or derivatives
- 1-sulfo,2-unsubstituted aromatic compound
- 1-hydroxy-2-unsubstituted benzenoid
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Organosulfonic acid
- Sulfonyl
- Azo compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Hydrocarbon derivative
- Organic oxide
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic 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 | Not Available |
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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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Cochineal Red A,1TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=C(S(=O)(=O)O)C2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12 | 4970.1 | Semi standard non polar | 33892256 | Cochineal Red A,1TMS,isomer #2 | C[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=C(O)C=CC3=CC(S(=O)(=O)O)=CC(S(=O)(=O)O)=C23)C2=CC=CC=C12 | 4811.3 | Semi standard non polar | 33892256 | Cochineal Red A,1TMS,isomer #3 | C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C(/N=N/C3=CC=C(S(=O)(=O)O)C4=CC=CC=C34)=C(O)C=CC2=C1 | 4812.3 | Semi standard non polar | 33892256 | Cochineal Red A,1TMS,isomer #4 | C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=CC2=CC=C(O)C(/N=N/C3=CC=C(S(=O)(=O)O)C4=CC=CC=C34)=C12 | 4869.7 | Semi standard non polar | 33892256 | Cochineal Red A,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C)C=C(S(=O)(=O)O)C2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12 | 4789.7 | Semi standard non polar | 33892256 | Cochineal Red A,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C)C=C(S(=O)(=O)O)C2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12 | 4591.0 | Standard non polar | 33892256 | Cochineal Red A,2TMS,isomer #2 | C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=C(S(=O)(=O)O[Si](C)(C)C)C2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12 | 4823.9 | Semi standard non polar | 33892256 | Cochineal Red A,2TMS,isomer #2 | C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=C(S(=O)(=O)O[Si](C)(C)C)C2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12 | 4618.0 | Standard non polar | 33892256 | Cochineal Red A,2TMS,isomer #3 | C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=C(S(=O)(=O)O)C2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CC=C12 | 4785.3 | Semi standard non polar | 33892256 | Cochineal Red A,2TMS,isomer #3 | C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=C(S(=O)(=O)O)C2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CC=C12 | 4580.2 | Standard non polar | 33892256 | Cochineal Red A,2TMS,isomer #4 | C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C(/N=N/C3=CC=C(S(=O)(=O)O[Si](C)(C)C)C4=CC=CC=C34)=C(O)C=CC2=C1 | 4624.1 | Semi standard non polar | 33892256 | Cochineal Red A,2TMS,isomer #4 | C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C(/N=N/C3=CC=C(S(=O)(=O)O[Si](C)(C)C)C4=CC=CC=C34)=C(O)C=CC2=C1 | 4595.0 | Standard non polar | 33892256 | Cochineal Red A,2TMS,isomer #5 | C[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=C(O)C=CC3=CC(S(=O)(=O)O)=CC(S(=O)(=O)O[Si](C)(C)C)=C23)C2=CC=CC=C12 | 4675.6 | Semi standard non polar | 33892256 | Cochineal Red A,2TMS,isomer #5 | C[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=C(O)C=CC3=CC(S(=O)(=O)O)=CC(S(=O)(=O)O[Si](C)(C)C)=C23)C2=CC=CC=C12 | 4611.7 | Standard non polar | 33892256 | Cochineal Red A,2TMS,isomer #6 | C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C)=C2C(/N=N/C3=CC=C(S(=O)(=O)O)C4=CC=CC=C34)=C(O)C=CC2=C1 | 4685.0 | Semi standard non polar | 33892256 | Cochineal Red A,2TMS,isomer #6 | C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C)=C2C(/N=N/C3=CC=C(S(=O)(=O)O)C4=CC=CC=C34)=C(O)C=CC2=C1 | 4572.5 | Standard non polar | 33892256 | Cochineal Red A,3TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C)C=C(S(=O)(=O)O[Si](C)(C)C)C2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12 | 4651.9 | Semi standard non polar | 33892256 | Cochineal Red A,3TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C)C=C(S(=O)(=O)O[Si](C)(C)C)C2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12 | 4709.3 | Standard non polar | 33892256 | Cochineal Red A,3TMS,isomer #2 | C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C)C=C(S(=O)(=O)O)C2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CC=C12 | 4613.5 | Semi standard non polar | 33892256 | Cochineal Red A,3TMS,isomer #2 | C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C)C=C(S(=O)(=O)O)C2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CC=C12 | 4713.9 | Standard non polar | 33892256 | Cochineal Red A,3TMS,isomer #3 | C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=C(S(=O)(=O)O[Si](C)(C)C)C2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CC=C12 | 4645.1 | Semi standard non polar | 33892256 | Cochineal Red A,3TMS,isomer #3 | C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=C(S(=O)(=O)O[Si](C)(C)C)C2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CC=C12 | 4739.2 | Standard non polar | 33892256 | Cochineal Red A,3TMS,isomer #4 | C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C)=C2C(/N=N/C3=CC=C(S(=O)(=O)O[Si](C)(C)C)C4=CC=CC=C34)=C(O)C=CC2=C1 | 4492.1 | Semi standard non polar | 33892256 | Cochineal Red A,3TMS,isomer #4 | C[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C)=C2C(/N=N/C3=CC=C(S(=O)(=O)O[Si](C)(C)C)C4=CC=CC=C34)=C(O)C=CC2=C1 | 4720.5 | Standard non polar | 33892256 | Cochineal Red A,4TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C)C=C(S(=O)(=O)O[Si](C)(C)C)C2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CC=C12 | 4490.9 | Semi standard non polar | 33892256 | Cochineal Red A,4TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C)C=C(S(=O)(=O)O[Si](C)(C)C)C2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CC=C12 | 4841.0 | Standard non polar | 33892256 | Cochineal Red A,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=C(S(=O)(=O)O)C2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12 | 5166.8 | Semi standard non polar | 33892256 | Cochineal Red A,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=C(O)C=CC3=CC(S(=O)(=O)O)=CC(S(=O)(=O)O)=C23)C2=CC=CC=C12 | 5038.0 | Semi standard non polar | 33892256 | Cochineal Red A,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C(/N=N/C3=CC=C(S(=O)(=O)O)C4=CC=CC=C34)=C(O)C=CC2=C1 | 5033.5 | Semi standard non polar | 33892256 | Cochineal Red A,1TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=CC2=CC=C(O)C(/N=N/C3=CC=C(S(=O)(=O)O)C4=CC=CC=C34)=C12 | 5080.1 | Semi standard non polar | 33892256 | Cochineal Red A,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)O)C2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12 | 5196.4 | Semi standard non polar | 33892256 | Cochineal Red A,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)O)C2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12 | 5109.9 | Standard non polar | 33892256 | Cochineal Red A,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12 | 5248.6 | Semi standard non polar | 33892256 | Cochineal Red A,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12 | 5136.3 | Standard non polar | 33892256 | Cochineal Red A,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=C(S(=O)(=O)O)C2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12 | 5194.6 | Semi standard non polar | 33892256 | Cochineal Red A,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=C(S(=O)(=O)O)C2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12 | 5080.8 | Standard non polar | 33892256 | Cochineal Red A,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C(/N=N/C3=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C4=CC=CC=C34)=C(O)C=CC2=C1 | 5072.2 | Semi standard non polar | 33892256 | Cochineal Red A,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O)=C2C(/N=N/C3=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C4=CC=CC=C34)=C(O)C=CC2=C1 | 5141.0 | Standard non polar | 33892256 | Cochineal Red A,2TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=C(O)C=CC3=CC(S(=O)(=O)O)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C23)C2=CC=CC=C12 | 5119.5 | Semi standard non polar | 33892256 | Cochineal Red A,2TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=C(O)C=CC3=CC(S(=O)(=O)O)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C23)C2=CC=CC=C12 | 5161.9 | Standard non polar | 33892256 | Cochineal Red A,2TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C(/N=N/C3=CC=C(S(=O)(=O)O)C4=CC=CC=C34)=C(O)C=CC2=C1 | 5116.0 | Semi standard non polar | 33892256 | Cochineal Red A,2TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C(/N=N/C3=CC=C(S(=O)(=O)O)C4=CC=CC=C34)=C(O)C=CC2=C1 | 5147.4 | Standard non polar | 33892256 | Cochineal Red A,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12 | 5264.6 | Semi standard non polar | 33892256 | Cochineal Red A,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12 | 5532.2 | Standard non polar | 33892256 | Cochineal Red A,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)O)C2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12 | 5228.0 | Semi standard non polar | 33892256 | Cochineal Red A,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)O)C2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12 | 5507.1 | Standard non polar | 33892256 | Cochineal Red A,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12 | 5270.9 | Semi standard non polar | 33892256 | Cochineal Red A,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12 | 5527.8 | Standard non polar | 33892256 | Cochineal Red A,3TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C(/N=N/C3=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C4=CC=CC=C34)=C(O)C=CC2=C1 | 5142.2 | Semi standard non polar | 33892256 | Cochineal Red A,3TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C(/N=N/C3=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C4=CC=CC=C34)=C(O)C=CC2=C1 | 5577.0 | 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 - Cochineal Red A GC-MS (Non-derivatized) - 70eV, Positive | splash10-0abj-0183930000-10173846688acf0aa460 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cochineal Red A GC-MS (1 TMS) - 70eV, Positive | splash10-00di-2054290000-1d1406621f596b21cd3c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cochineal Red A GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-13 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cochineal Red A GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-10-13 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cochineal Red A GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-10-13 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cochineal Red A GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-10-13 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cochineal Red A GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-10-13 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cochineal Red A GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-10-13 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cochineal Red A GC-MS (TBDMS_1_4) - 70eV, Positive | Not Available | 2021-10-13 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cochineal Red A GC-MS ("Cochineal Red A,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 - Cochineal Red A 10V, Positive-QTOF | splash10-0079-0011290000-7442d4fcdafce7ee8dfb | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cochineal Red A 20V, Positive-QTOF | splash10-0a4i-0022930000-1beb59e9fcdd60edb8d4 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cochineal Red A 40V, Positive-QTOF | splash10-004i-0239200000-f6ec2416d228d5b9dd45 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cochineal Red A 10V, Negative-QTOF | splash10-000i-0022290000-162e0ddba488154d73ac | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cochineal Red A 20V, Negative-QTOF | splash10-0a4r-2045960000-fd35af997105419ac239 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cochineal Red A 40V, Negative-QTOF | splash10-0083-3392000000-0796c42aa02562b0f0a4 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cochineal Red A 10V, Positive-QTOF | splash10-000i-0022090000-bc747b3cbb3d562ca22d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cochineal Red A 20V, Positive-QTOF | splash10-0079-0093240000-d4c05d1a3be7d808d4c4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cochineal Red A 40V, Positive-QTOF | splash10-0a4i-1931110000-1b931b40476b5e84ab94 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cochineal Red A 10V, Negative-QTOF | splash10-000i-0000090000-20f074deed63688606cd | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cochineal Red A 20V, Negative-QTOF | splash10-0019-8000090000-2e6b66829f3c97c2f523 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cochineal Red A 40V, Negative-QTOF | splash10-001i-9712000000-7aabbdbe4b66025e61a1 | 2021-09-23 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum |
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