Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 03:33:37 UTC |
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Update Date | 2022-03-07 02:57:06 UTC |
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HMDB ID | HMDB0041641 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1,5-Diferuloylquinic acid |
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Description | 1,5-Diferuloylquinic acid belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, and 5, as well as a carboxylic acid at position 1. Based on a literature review very few articles have been published on 1,5-Diferuloylquinic acid. |
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Structure | COC1=CC(\C=C\C(=O)O[C@@]2(C[C@@H](O)[C@H](O)[C@@H](C2)OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)C(O)=O)=CC=C1O InChI=1S/C27H28O12/c1-36-20-11-15(3-7-17(20)28)5-9-23(31)38-22-14-27(26(34)35,13-19(30)25(22)33)39-24(32)10-6-16-4-8-18(29)21(12-16)37-2/h3-12,19,22,25,28-30,33H,13-14H2,1-2H3,(H,34,35)/b9-5+,10-6+/t19-,22-,25+,27-/m1/s1 |
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Synonyms | Value | Source |
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1,5-Diferuloylquinate | Generator | (1R,3R,4S,5R)-3,4-Dihydroxy-1,5-bis({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylate | HMDB |
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Chemical Formula | C27H28O12 |
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Average Molecular Weight | 544.504 |
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Monoisotopic Molecular Weight | 544.15807636 |
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IUPAC Name | (1R,3R,4S,5R)-3,4-dihydroxy-1,5-bis({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid |
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Traditional Name | (1R,3R,4S,5R)-3,4-dihydroxy-1,5-bis({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(\C=C\C(=O)O[C@@]2(C[C@@H](O)[C@H](O)[C@@H](C2)OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)C(O)=O)=CC=C1O |
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InChI Identifier | InChI=1S/C27H28O12/c1-36-20-11-15(3-7-17(20)28)5-9-23(31)38-22-14-27(26(34)35,13-19(30)25(22)33)39-24(32)10-6-16-4-8-18(29)21(12-16)37-2/h3-12,19,22,25,28-30,33H,13-14H2,1-2H3,(H,34,35)/b9-5+,10-6+/t19-,22-,25+,27-/m1/s1 |
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InChI Key | YSOVEZGZSWEECD-HPMQQOSDSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, And 5, as well as a carboxylic acid at position 1. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Alcohols and polyols |
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Direct Parent | Quinic acids and derivatives |
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Alternative Parents | |
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Substituents | - Quinic acid
- Hydroxycinnamic acid or derivatives
- Coumaric acid or derivatives
- Cinnamic acid ester
- Cinnamic acid or derivatives
- Methoxyphenol
- Tricarboxylic acid or derivatives
- Phenoxy compound
- Phenol ether
- Anisole
- Styrene
- Methoxybenzene
- Cyclohexanol
- Alkyl aryl ether
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Fatty acyl
- Benzenoid
- Monocyclic benzene moiety
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- 1,2-diol
- Secondary alcohol
- Carboxylic acid
- Carboxylic acid derivative
- Ether
- Organic oxide
- Carbonyl group
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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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1,5-Diferuloylquinic acid,1TMS,isomer #1 | COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(OC)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O | 4660.5 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,1TMS,isomer #2 | COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(OC)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O | 4678.7 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,1TMS,isomer #3 | COC1=CC(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)C2)=CC=C1O | 4735.5 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,1TMS,isomer #4 | COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(OC)=C3)(C(=O)O[Si](C)(C)C)C[C@@H](O)[C@@H]2O)=CC=C1O | 4641.2 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,1TMS,isomer #5 | COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)=CC=C1O | 4735.6 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,2TMS,isomer #1 | COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O | 4606.8 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,2TMS,isomer #10 | COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)(C(=O)O[Si](C)(C)C)C[C@@H](O)[C@@H]2O)=CC=C1O | 4561.5 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,2TMS,isomer #2 | COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(OC)=C3)(C(=O)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O | 4502.9 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,2TMS,isomer #3 | COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(OC)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O | 4573.2 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,2TMS,isomer #4 | COC1=CC(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)[C@@H](O)[C@H](O[Si](C)(C)C)C2)=CC=C1O | 4606.4 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,2TMS,isomer #5 | COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O | 4624.8 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,2TMS,isomer #6 | COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(OC)=C3)(C(=O)O[Si](C)(C)C)C[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O | 4512.7 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,2TMS,isomer #7 | COC1=CC(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)C2)=CC=C1O | 4624.5 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,2TMS,isomer #8 | COC1=CC(/C=C/C(=O)O[C@]2(C(=O)O[Si](C)(C)C)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)C2)=CC=C1O | 4561.0 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,2TMS,isomer #9 | COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C | 4650.1 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,3TMS,isomer #1 | COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)(C(=O)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O | 4462.8 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,3TMS,isomer #10 | COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)(C(=O)O[Si](C)(C)C)C[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C | 4508.9 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,3TMS,isomer #2 | COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O | 4531.7 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,3TMS,isomer #3 | COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O[Si](C)(C)C | 4570.7 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,3TMS,isomer #4 | COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(OC)=C3)(C(=O)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O | 4398.4 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,3TMS,isomer #5 | COC1=CC(/C=C/C(=O)O[C@@]2(C(=O)O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)[C@@H](O)[C@H](O[Si](C)(C)C)C2)=CC=C1O | 4462.6 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,3TMS,isomer #6 | COC1=CC(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2)=CC=C1O | 4531.7 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,3TMS,isomer #7 | COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)(C(=O)O[Si](C)(C)C)C[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O | 4476.8 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,3TMS,isomer #8 | COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C | 4591.2 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,3TMS,isomer #9 | COC1=CC(/C=C/C(=O)O[C@]2(C(=O)O[Si](C)(C)C)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)C2)=CC=C1O | 4476.8 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,4TMS,isomer #1 | COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)(C(=O)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O | 4395.8 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,4TMS,isomer #2 | COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)(C(=O)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O[Si](C)(C)C | 4430.9 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,4TMS,isomer #3 | COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C | 4517.1 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,4TMS,isomer #4 | COC1=CC(/C=C/C(=O)O[C@@]2(C(=O)O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2)=CC=C1O | 4395.0 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,4TMS,isomer #5 | COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)(C(=O)O[Si](C)(C)C)C[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C | 4444.6 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,1TBDMS,isomer #1 | COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(OC)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O | 4934.9 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,1TBDMS,isomer #2 | COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(OC)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O | 4948.0 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,1TBDMS,isomer #3 | COC1=CC(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)C2)=CC=C1O | 4985.3 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,1TBDMS,isomer #4 | COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(OC)=C3)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H]2O)=CC=C1O | 4939.7 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,1TBDMS,isomer #5 | COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)=CC=C1O | 4985.3 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,2TBDMS,isomer #1 | COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O | 5124.5 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,2TBDMS,isomer #10 | COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H]2O)=CC=C1O | 5102.7 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,2TBDMS,isomer #2 | COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(OC)=C3)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O | 5069.3 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,2TBDMS,isomer #3 | COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(OC)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O | 5102.2 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,2TBDMS,isomer #4 | COC1=CC(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C2)=CC=C1O | 5124.4 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,2TBDMS,isomer #5 | COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O | 5135.3 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,2TBDMS,isomer #6 | COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(OC)=C3)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O | 5085.5 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,2TBDMS,isomer #7 | COC1=CC(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)C2)=CC=C1O | 5135.1 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,2TBDMS,isomer #8 | COC1=CC(/C=C/C(=O)O[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)C2)=CC=C1O | 5101.9 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,2TBDMS,isomer #9 | COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C | 5142.2 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,3TBDMS,isomer #1 | COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O | 5217.3 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,3TBDMS,isomer #10 | COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C | 5257.9 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,3TBDMS,isomer #2 | COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O | 5260.7 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,3TBDMS,isomer #3 | COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C | 5285.1 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,3TBDMS,isomer #4 | COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(OC)=C3)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O | 5199.0 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,3TBDMS,isomer #5 | COC1=CC(/C=C/C(=O)O[C@@]2(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C2)=CC=C1O | 5217.1 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,3TBDMS,isomer #6 | COC1=CC(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C2)=CC=C1O | 5260.7 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,3TBDMS,isomer #7 | COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O | 5227.7 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,3TBDMS,isomer #8 | COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C | 5301.4 | Semi standard non polar | 33892256 | 1,5-Diferuloylquinic acid,3TBDMS,isomer #9 | COC1=CC(/C=C/C(=O)O[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)C2)=CC=C1O | 5227.6 | 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 - 1,5-Diferuloylquinic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-9483010000-565df63fd950e713e797 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (2 TMS) - 70eV, Positive | splash10-00di-3943205000-ff4b9d46d648a372a0d0 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS ("1,5-Diferuloylquinic acid,1TMS,#1" TMS) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_2_7) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_2_8) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_2_9) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_2_10) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_3_1) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_3_2) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_3_3) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_3_4) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_3_5) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_3_6) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_3_7) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_3_8) - 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 - 1,5-Diferuloylquinic acid 10V, Positive-QTOF | splash10-0fba-0607090000-9b0761d84d8ac7a2403a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,5-Diferuloylquinic acid 20V, Positive-QTOF | splash10-0fvr-0907130000-505d37436291fc64e44d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,5-Diferuloylquinic acid 40V, Positive-QTOF | splash10-004u-0902100000-eab074def7f0eaac9f33 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,5-Diferuloylquinic acid 10V, Negative-QTOF | splash10-00kf-0317490000-0985c82e8c51b9f26204 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,5-Diferuloylquinic acid 20V, Negative-QTOF | splash10-00tg-0719430000-3cca78bda6586ca0f9ee | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,5-Diferuloylquinic acid 40V, Negative-QTOF | splash10-0096-0914000000-aa716a9f58e2a0297bf0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,5-Diferuloylquinic acid 10V, Positive-QTOF | splash10-004j-0902160000-3017abdaa14326b09905 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,5-Diferuloylquinic acid 20V, Positive-QTOF | splash10-002b-0900010000-dc40d2e292574d7e4437 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,5-Diferuloylquinic acid 40V, Positive-QTOF | splash10-002k-1900100000-4f49d86a235bd9d2f109 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,5-Diferuloylquinic acid 10V, Negative-QTOF | splash10-004i-0900020000-a83e5c1ea67d7ad912f4 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,5-Diferuloylquinic acid 20V, Negative-QTOF | splash10-001i-0904110000-a82c365f6122946c6562 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,5-Diferuloylquinic acid 40V, Negative-QTOF | splash10-001i-0901000000-c9c6b215956ca823e418 | 2021-09-25 | Wishart Lab | View Spectrum |
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