Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 19:27:57 UTC |
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Update Date | 2022-03-07 02:54:09 UTC |
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HMDB ID | HMDB0034588 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Butyl 3-O-caffeoylquinate |
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Description | Butyl 3-O-caffeoylquinate 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. Butyl 3-O-caffeoylquinate has been detected, but not quantified in, fruits. This could make butyl 3-O-caffeoylquinate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Butyl 3-O-caffeoylquinate. |
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Structure | CCCCOC(=O)C1(O)CC(O)C(O)C(C1)OC(=O)\C=C/C1=CC(O)=C(O)C=C1 InChI=1S/C20H26O9/c1-2-3-8-28-19(26)20(27)10-15(23)18(25)16(11-20)29-17(24)7-5-12-4-6-13(21)14(22)9-12/h4-7,9,15-16,18,21-23,25,27H,2-3,8,10-11H2,1H3/b7-5- |
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Synonyms | Value | Source |
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Butyl 3-O-caffeoylquinic acid | Generator | Butyl 3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid | HMDB |
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Chemical Formula | C20H26O9 |
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Average Molecular Weight | 410.415 |
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Monoisotopic Molecular Weight | 410.15768243 |
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IUPAC Name | butyl 3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylate |
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Traditional Name | butyl 3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylate |
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CAS Registry Number | 132741-56-1 |
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SMILES | CCCCOC(=O)C1(O)CC(O)C(O)C(C1)OC(=O)\C=C/C1=CC(O)=C(O)C=C1 |
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InChI Identifier | InChI=1S/C20H26O9/c1-2-3-8-28-19(26)20(27)10-15(23)18(25)16(11-20)29-17(24)7-5-12-4-6-13(21)14(22)9-12/h4-7,9,15-16,18,21-23,25,27H,2-3,8,10-11H2,1H3/b7-5- |
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InChI Key | VNLREARKISTOAD-ALCCZGGFSA-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
- Cinnamic acid or derivatives
- Coumaric acid or derivatives
- Cinnamic acid ester
- Hydroxycinnamic acid or derivatives
- Catechol
- Styrene
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Cyclohexanol
- Fatty acid ester
- Phenol
- Monocyclic benzene moiety
- Fatty acyl
- Benzenoid
- Dicarboxylic acid or derivatives
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tertiary alcohol
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Polyol
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- 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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Butyl 3-O-caffeoylquinate,1TMS,isomer #1 | CCCCOC(=O)C1(O[Si](C)(C)C)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C1 | 3575.1 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,1TMS,isomer #2 | CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1 | 3482.7 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,1TMS,isomer #3 | CCCCOC(=O)C1(O)CC(O)C(O[Si](C)(C)C)C(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C1 | 3511.4 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,1TMS,isomer #4 | CCCCOC(=O)C1(O)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1 | 3498.6 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,1TMS,isomer #5 | CCCCOC(=O)C1(O)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1 | 3500.3 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,2TMS,isomer #1 | CCCCOC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1 | 3466.1 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,2TMS,isomer #10 | CCCCOC(=O)C1(O)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1 | 3431.1 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,2TMS,isomer #2 | CCCCOC(=O)C1(O[Si](C)(C)C)CC(O)C(O[Si](C)(C)C)C(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C1 | 3481.2 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,2TMS,isomer #3 | CCCCOC(=O)C1(O[Si](C)(C)C)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1 | 3416.1 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,2TMS,isomer #4 | CCCCOC(=O)C1(O[Si](C)(C)C)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1 | 3431.5 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,2TMS,isomer #5 | CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C)C1 | 3371.0 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,2TMS,isomer #6 | CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1 | 3379.7 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,2TMS,isomer #7 | CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1 | 3456.1 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,2TMS,isomer #8 | CCCCOC(=O)C1(O)CC(O)C(O[Si](C)(C)C)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1 | 3374.9 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,2TMS,isomer #9 | CCCCOC(=O)C1(O)CC(O)C(O[Si](C)(C)C)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1 | 3382.1 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,3TMS,isomer #1 | CCCCOC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C)C1 | 3335.9 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,3TMS,isomer #10 | CCCCOC(=O)C1(O)CC(O)C(O[Si](C)(C)C)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1 | 3353.2 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,3TMS,isomer #2 | CCCCOC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1 | 3367.8 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,3TMS,isomer #3 | CCCCOC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1 | 3408.3 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,3TMS,isomer #4 | CCCCOC(=O)C1(O[Si](C)(C)C)CC(O)C(O[Si](C)(C)C)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1 | 3339.4 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,3TMS,isomer #5 | CCCCOC(=O)C1(O[Si](C)(C)C)CC(O)C(O[Si](C)(C)C)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1 | 3367.2 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,3TMS,isomer #6 | CCCCOC(=O)C1(O[Si](C)(C)C)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1 | 3397.5 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,3TMS,isomer #7 | CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1 | 3351.0 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,3TMS,isomer #8 | CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1 | 3302.4 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,3TMS,isomer #9 | CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1 | 3322.4 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,4TMS,isomer #1 | CCCCOC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1 | 3363.7 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,4TMS,isomer #2 | CCCCOC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1 | 3289.4 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,4TMS,isomer #3 | CCCCOC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1 | 3313.4 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,4TMS,isomer #4 | CCCCOC(=O)C1(O[Si](C)(C)C)CC(O)C(O[Si](C)(C)C)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1 | 3355.7 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,4TMS,isomer #5 | CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1 | 3303.7 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,5TMS,isomer #1 | CCCCOC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1 | 3350.9 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,1TBDMS,isomer #1 | CCCCOC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C1 | 3812.3 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,1TBDMS,isomer #2 | CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1 | 3746.7 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,1TBDMS,isomer #3 | CCCCOC(=O)C1(O)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C1 | 3774.0 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,1TBDMS,isomer #4 | CCCCOC(=O)C1(O)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1 | 3781.6 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,1TBDMS,isomer #5 | CCCCOC(=O)C1(O)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1 | 3783.9 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,2TBDMS,isomer #1 | CCCCOC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1 | 3894.7 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,2TBDMS,isomer #10 | CCCCOC(=O)C1(O)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1 | 3950.3 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,2TBDMS,isomer #2 | CCCCOC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C1 | 3909.9 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,2TBDMS,isomer #3 | CCCCOC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1 | 3934.6 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,2TBDMS,isomer #4 | CCCCOC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1 | 3929.5 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,2TBDMS,isomer #5 | CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1 | 3871.2 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,2TBDMS,isomer #6 | CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1 | 3864.7 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,2TBDMS,isomer #7 | CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1 | 3867.9 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,2TBDMS,isomer #8 | CCCCOC(=O)C1(O)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1 | 3897.2 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,2TBDMS,isomer #9 | CCCCOC(=O)C1(O)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1 | 3891.7 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,3TBDMS,isomer #1 | CCCCOC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1 | 4062.5 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,3TBDMS,isomer #10 | CCCCOC(=O)C1(O)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1 | 4043.6 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,3TBDMS,isomer #2 | CCCCOC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1 | 4060.9 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,3TBDMS,isomer #3 | CCCCOC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1 | 4016.6 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,3TBDMS,isomer #4 | CCCCOC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1 | 4054.2 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,3TBDMS,isomer #5 | CCCCOC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1 | 4051.7 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,3TBDMS,isomer #6 | CCCCOC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1 | 4085.6 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,3TBDMS,isomer #7 | CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1 | 4037.0 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,3TBDMS,isomer #8 | CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1 | 4029.0 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,3TBDMS,isomer #9 | CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1 | 4024.6 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,4TBDMS,isomer #1 | CCCCOC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1 | 4225.2 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,4TBDMS,isomer #2 | CCCCOC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1 | 4208.3 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,4TBDMS,isomer #3 | CCCCOC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1 | 4210.9 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,4TBDMS,isomer #4 | CCCCOC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1 | 4207.3 | Semi standard non polar | 33892256 | Butyl 3-O-caffeoylquinate,4TBDMS,isomer #5 | CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1 | 4179.6 | Semi standard non polar | 33892256 |
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