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 17:38:13 UTC |
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Update Date | 2022-03-07 02:52:38 UTC |
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HMDB ID | HMDB0030657 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Carinol |
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Description | Carinol belongs to the class of organic compounds known as dibenzylbutanediol lignans. These are lignan compounds containing a 2,3-dibenzylbutane-1,4-diol moiety. Based on a literature review very few articles have been published on Carinol. |
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Structure | COC1=C(O)C=CC(CC(CO)C(O)(CO)CC2=CC(OC)=C(O)C=C2)=C1 InChI=1S/C20H26O7/c1-26-18-8-13(3-5-16(18)23)7-15(11-21)20(25,12-22)10-14-4-6-17(24)19(9-14)27-2/h3-6,8-9,15,21-25H,7,10-12H2,1-2H3 |
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Synonyms | Value | Source |
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2,3-Bis(4-hydroxy-3-methylphenyl)methyl-1,2,4-butanetriol, 9ci | HMDB | 4,4',8,9,9'-Pentahydroxy-3,3'-dimethoxylignan | HMDB |
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Chemical Formula | C20H26O7 |
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Average Molecular Weight | 378.4162 |
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Monoisotopic Molecular Weight | 378.167853186 |
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IUPAC Name | 2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,2,4-triol |
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Traditional Name | 2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,2,4-triol |
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CAS Registry Number | 58139-12-1 |
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SMILES | COC1=C(O)C=CC(CC(CO)C(O)(CO)CC2=CC(OC)=C(O)C=C2)=C1 |
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InChI Identifier | InChI=1S/C20H26O7/c1-26-18-8-13(3-5-16(18)23)7-15(11-21)20(25,12-22)10-14-4-6-17(24)19(9-14)27-2/h3-6,8-9,15,21-25H,7,10-12H2,1-2H3 |
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InChI Key | INPPVVSEQRZCLJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dibenzylbutanediol lignans. These are lignan compounds containing a 2,3-dibenzylbutane-1,4-diol moiety. |
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Kingdom | Organic compounds |
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Super Class | Lignans, neolignans and related compounds |
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Class | Dibenzylbutane lignans |
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Sub Class | Dibenzylbutanediol lignans |
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Direct Parent | Dibenzylbutanediol lignans |
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Alternative Parents | |
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Substituents | - Dibenzylbutanediol
- Methoxyphenol
- Anisole
- Phenoxy compound
- Phenol ether
- Methoxybenzene
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- Tertiary alcohol
- Polyol
- Ether
- Primary alcohol
- Alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- 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 | 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 | 377.4 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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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Carinol,1TMS,isomer #1 | COC1=CC(CC(O)(CO)C(CO)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O | 3414.7 | Semi standard non polar | 33892256 | Carinol,1TMS,isomer #2 | COC1=CC(CC(CO[Si](C)(C)C)C(O)(CO)CC2=CC=C(O)C(OC)=C2)=CC=C1O | 3382.8 | Semi standard non polar | 33892256 | Carinol,1TMS,isomer #3 | COC1=CC(CC(CO)C(CO)(CC2=CC=C(O)C(OC)=C2)O[Si](C)(C)C)=CC=C1O | 3305.9 | Semi standard non polar | 33892256 | Carinol,1TMS,isomer #4 | COC1=CC(CC(CO)C(O)(CO[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O | 3347.1 | Semi standard non polar | 33892256 | Carinol,1TMS,isomer #5 | COC1=CC(CC(CO)C(O)(CO)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O | 3402.9 | Semi standard non polar | 33892256 | Carinol,2TMS,isomer #1 | COC1=CC(CC(CO)(O[Si](C)(C)C)C(CO)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O | 3243.8 | Semi standard non polar | 33892256 | Carinol,2TMS,isomer #10 | COC1=CC(CC(CO)C(O)(CO[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O | 3240.4 | Semi standard non polar | 33892256 | Carinol,2TMS,isomer #2 | COC1=CC(CC(O)(CO[Si](C)(C)C)C(CO)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O | 3270.6 | Semi standard non polar | 33892256 | Carinol,2TMS,isomer #3 | COC1=CC(CC(O)(CO)C(CO[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O | 3261.4 | Semi standard non polar | 33892256 | Carinol,2TMS,isomer #4 | COC1=CC(CC(CO)C(O)(CO)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C | 3331.3 | Semi standard non polar | 33892256 | Carinol,2TMS,isomer #5 | COC1=CC(CC(CO[Si](C)(C)C)C(CO)(CC2=CC=C(O)C(OC)=C2)O[Si](C)(C)C)=CC=C1O | 3180.6 | Semi standard non polar | 33892256 | Carinol,2TMS,isomer #6 | COC1=CC(CC(CO[Si](C)(C)C)C(O)(CO[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O | 3219.4 | Semi standard non polar | 33892256 | Carinol,2TMS,isomer #7 | COC1=CC(CC(CO[Si](C)(C)C)C(O)(CO)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O | 3233.1 | Semi standard non polar | 33892256 | Carinol,2TMS,isomer #8 | COC1=CC(CC(CO)C(CO[Si](C)(C)C)(CC2=CC=C(O)C(OC)=C2)O[Si](C)(C)C)=CC=C1O | 3182.4 | Semi standard non polar | 33892256 | Carinol,2TMS,isomer #9 | COC1=CC(CC(CO)C(CO)(CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O | 3218.4 | Semi standard non polar | 33892256 | Carinol,3TMS,isomer #1 | COC1=CC(CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C(CO)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O | 3156.3 | Semi standard non polar | 33892256 | Carinol,3TMS,isomer #10 | COC1=CC(CC(CO)C(CO[Si](C)(C)C)(CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O | 3128.2 | Semi standard non polar | 33892256 | Carinol,3TMS,isomer #2 | COC1=CC(CC(CO)(O[Si](C)(C)C)C(CO[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O | 3137.0 | Semi standard non polar | 33892256 | Carinol,3TMS,isomer #3 | COC1=CC(CC(CO)C(CO)(CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C | 3185.4 | Semi standard non polar | 33892256 | Carinol,3TMS,isomer #4 | COC1=CC(CC(O)(CO[Si](C)(C)C)C(CO[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O | 3147.5 | Semi standard non polar | 33892256 | Carinol,3TMS,isomer #5 | COC1=CC(CC(CO)C(O)(CO[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C | 3183.3 | Semi standard non polar | 33892256 | Carinol,3TMS,isomer #6 | COC1=CC(CC(CO[Si](C)(C)C)C(O)(CO)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C | 3160.9 | Semi standard non polar | 33892256 | Carinol,3TMS,isomer #7 | COC1=CC(CC(CO[Si](C)(C)C)C(CO[Si](C)(C)C)(CC2=CC=C(O)C(OC)=C2)O[Si](C)(C)C)=CC=C1O | 3097.0 | Semi standard non polar | 33892256 | Carinol,3TMS,isomer #8 | COC1=CC(CC(CO[Si](C)(C)C)C(CO)(CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O | 3111.9 | Semi standard non polar | 33892256 | Carinol,3TMS,isomer #9 | COC1=CC(CC(CO[Si](C)(C)C)C(O)(CO[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O | 3110.2 | Semi standard non polar | 33892256 | Carinol,4TMS,isomer #1 | COC1=CC(CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C(CO[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O | 3091.5 | Semi standard non polar | 33892256 | Carinol,4TMS,isomer #2 | COC1=CC(CC(CO)C(CO[Si](C)(C)C)(CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C | 3135.3 | Semi standard non polar | 33892256 | Carinol,4TMS,isomer #3 | COC1=CC(CC(CO[Si](C)(C)C)C(CO)(CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C | 3124.4 | Semi standard non polar | 33892256 | Carinol,4TMS,isomer #4 | COC1=CC(CC(CO[Si](C)(C)C)C(O)(CO[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C | 3103.0 | Semi standard non polar | 33892256 | Carinol,4TMS,isomer #5 | COC1=CC(CC(CO[Si](C)(C)C)C(CO[Si](C)(C)C)(CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O | 3072.5 | Semi standard non polar | 33892256 | Carinol,5TMS,isomer #1 | COC1=CC(CC(CO[Si](C)(C)C)C(CO[Si](C)(C)C)(CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C | 3103.0 | Semi standard non polar | 33892256 | Carinol,1TBDMS,isomer #1 | COC1=CC(CC(O)(CO)C(CO)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O | 3686.3 | Semi standard non polar | 33892256 | Carinol,1TBDMS,isomer #2 | COC1=CC(CC(CO[Si](C)(C)C(C)(C)C)C(O)(CO)CC2=CC=C(O)C(OC)=C2)=CC=C1O | 3647.5 | Semi standard non polar | 33892256 | Carinol,1TBDMS,isomer #3 | COC1=CC(CC(CO)C(CO)(CC2=CC=C(O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O | 3592.3 | Semi standard non polar | 33892256 | Carinol,1TBDMS,isomer #4 | COC1=CC(CC(CO)C(O)(CO[Si](C)(C)C(C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O | 3613.8 | Semi standard non polar | 33892256 | Carinol,1TBDMS,isomer #5 | COC1=CC(CC(CO)C(O)(CO)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O | 3668.6 | Semi standard non polar | 33892256 | Carinol,2TBDMS,isomer #1 | COC1=CC(CC(CO)(O[Si](C)(C)C(C)(C)C)C(CO)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O | 3797.8 | Semi standard non polar | 33892256 | Carinol,2TBDMS,isomer #10 | COC1=CC(CC(CO)C(O)(CO[Si](C)(C)C(C)(C)C)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O | 3769.3 | Semi standard non polar | 33892256 | Carinol,2TBDMS,isomer #2 | COC1=CC(CC(O)(CO[Si](C)(C)C(C)(C)C)C(CO)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O | 3797.6 | Semi standard non polar | 33892256 | Carinol,2TBDMS,isomer #3 | COC1=CC(CC(O)(CO)C(CO[Si](C)(C)C(C)(C)C)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O | 3807.7 | Semi standard non polar | 33892256 | Carinol,2TBDMS,isomer #4 | COC1=CC(CC(CO)C(O)(CO)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C(C)(C)C | 3852.9 | Semi standard non polar | 33892256 | Carinol,2TBDMS,isomer #5 | COC1=CC(CC(CO[Si](C)(C)C(C)(C)C)C(CO)(CC2=CC=C(O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O | 3744.6 | Semi standard non polar | 33892256 | Carinol,2TBDMS,isomer #6 | COC1=CC(CC(CO[Si](C)(C)C(C)(C)C)C(O)(CO[Si](C)(C)C(C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O | 3760.5 | Semi standard non polar | 33892256 | Carinol,2TBDMS,isomer #7 | COC1=CC(CC(CO[Si](C)(C)C(C)(C)C)C(O)(CO)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O | 3779.6 | Semi standard non polar | 33892256 | Carinol,2TBDMS,isomer #8 | COC1=CC(CC(CO)C(CO[Si](C)(C)C(C)(C)C)(CC2=CC=C(O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O | 3758.5 | Semi standard non polar | 33892256 | Carinol,2TBDMS,isomer #9 | COC1=CC(CC(CO)C(CO)(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O | 3772.2 | Semi standard non polar | 33892256 | Carinol,3TBDMS,isomer #1 | COC1=CC(CC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(CO)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O | 3941.3 | Semi standard non polar | 33892256 | Carinol,3TBDMS,isomer #10 | COC1=CC(CC(CO)C(CO[Si](C)(C)C(C)(C)C)(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O | 3907.8 | Semi standard non polar | 33892256 | Carinol,3TBDMS,isomer #2 | COC1=CC(CC(CO)(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O | 3935.9 | Semi standard non polar | 33892256 | Carinol,3TBDMS,isomer #3 | COC1=CC(CC(CO)C(CO)(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C | 3968.6 | Semi standard non polar | 33892256 | Carinol,3TBDMS,isomer #4 | COC1=CC(CC(O)(CO[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O | 3928.6 | Semi standard non polar | 33892256 | Carinol,3TBDMS,isomer #5 | COC1=CC(CC(CO)C(O)(CO[Si](C)(C)C(C)(C)C)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C(C)(C)C | 3952.6 | Semi standard non polar | 33892256 | Carinol,3TBDMS,isomer #6 | COC1=CC(CC(CO[Si](C)(C)C(C)(C)C)C(O)(CO)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C(C)(C)C | 3935.1 | Semi standard non polar | 33892256 | Carinol,3TBDMS,isomer #7 | COC1=CC(CC(CO[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)(CC2=CC=C(O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O | 3884.5 | Semi standard non polar | 33892256 | Carinol,3TBDMS,isomer #8 | COC1=CC(CC(CO[Si](C)(C)C(C)(C)C)C(CO)(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O | 3906.7 | Semi standard non polar | 33892256 | Carinol,3TBDMS,isomer #9 | COC1=CC(CC(CO[Si](C)(C)C(C)(C)C)C(O)(CO[Si](C)(C)C(C)(C)C)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O | 3899.2 | Semi standard non polar | 33892256 | Carinol,4TBDMS,isomer #1 | COC1=CC(CC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O | 4061.5 | Semi standard non polar | 33892256 | Carinol,4TBDMS,isomer #2 | COC1=CC(CC(CO)C(CO[Si](C)(C)C(C)(C)C)(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C | 4095.8 | Semi standard non polar | 33892256 | Carinol,4TBDMS,isomer #3 | COC1=CC(CC(CO[Si](C)(C)C(C)(C)C)C(CO)(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C | 4087.9 | Semi standard non polar | 33892256 | Carinol,4TBDMS,isomer #4 | COC1=CC(CC(CO[Si](C)(C)C(C)(C)C)C(O)(CO[Si](C)(C)C(C)(C)C)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C(C)(C)C | 4088.2 | Semi standard non polar | 33892256 | Carinol,4TBDMS,isomer #5 | COC1=CC(CC(CO[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O | 4029.2 | Semi standard non polar | 33892256 |
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