Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
---|
5,7,8,3',4'-Pentahydroxyisoflavone | OC1=CC=C(C=C1O)C1=COC2=C(O)C(O)=CC(O)=C2C1=O | 4434.2 | Standard polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone | OC1=CC=C(C=C1O)C1=COC2=C(O)C(O)=CC(O)=C2C1=O | 3115.5 | Standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone | OC1=CC=C(C=C1O)C1=COC2=C(O)C(O)=CC(O)=C2C1=O | 3099.5 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
5,7,8,3',4'-Pentahydroxyisoflavone,1TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(C2=COC3=C(O)C(O)=CC(O)=C3C2=O)C=C1O | 3427.3 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,1TMS,isomer #2 | C[Si](C)(C)OC1=CC(C2=COC3=C(O)C(O)=CC(O)=C3C2=O)=CC=C1O | 3416.9 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,1TMS,isomer #3 | C[Si](C)(C)OC1=C(O)C=C(O)C2=C1OC=C(C1=CC=C(O)C(O)=C1)C2=O | 3283.5 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,1TMS,isomer #4 | C[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=CC=C(O)C(O)=C3)=COC2=C1O | 3388.9 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,1TMS,isomer #5 | C[Si](C)(C)OC1=CC(O)=C(O)C2=C1C(=O)C(C1=CC=C(O)C(O)=C1)=CO2 | 3377.2 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(C2=COC3=C(O[Si](C)(C)C)C(O)=CC(O)=C3C2=O)C=C1O | 3225.8 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,2TMS,isomer #10 | C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(C3=CC=C(O)C(O)=C3)=COC2=C1O | 3202.3 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,2TMS,isomer #2 | C[Si](C)(C)OC1=CC=C(C2=COC3=C(O)C(O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1O | 3285.7 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,2TMS,isomer #3 | C[Si](C)(C)OC1=CC=C(C2=COC3=C(O)C(O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1O | 3269.6 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,2TMS,isomer #4 | C[Si](C)(C)OC1=CC=C(C2=COC3=C(O)C(O)=CC(O)=C3C2=O)C=C1O[Si](C)(C)C | 3194.6 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,2TMS,isomer #5 | C[Si](C)(C)OC1=CC(C2=COC3=C(O[Si](C)(C)C)C(O)=CC(O)=C3C2=O)=CC=C1O | 3193.4 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,2TMS,isomer #6 | C[Si](C)(C)OC1=CC(C2=COC3=C(O)C(O[Si](C)(C)C)=CC(O)=C3C2=O)=CC=C1O | 3246.2 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,2TMS,isomer #7 | C[Si](C)(C)OC1=CC(C2=COC3=C(O)C(O)=CC(O[Si](C)(C)C)=C3C2=O)=CC=C1O | 3236.9 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,2TMS,isomer #8 | C[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=CC=C(O)C(O)=C3)=COC2=C1O[Si](C)(C)C | 3149.8 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,2TMS,isomer #9 | C[Si](C)(C)OC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O)C(O)=C1)C2=O | 3150.6 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,3TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(C2=COC3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1O | 3096.7 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,3TMS,isomer #10 | C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(C3=CC=C(O)C(O)=C3)=COC2=C1O[Si](C)(C)C | 3088.4 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,3TMS,isomer #2 | C[Si](C)(C)OC1=CC=C(C2=COC3=C(O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1O | 3163.9 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,3TMS,isomer #3 | C[Si](C)(C)OC1=CC=C(C2=COC3=C(O[Si](C)(C)C)C(O)=CC(O)=C3C2=O)C=C1O[Si](C)(C)C | 3076.3 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,3TMS,isomer #4 | C[Si](C)(C)OC1=CC=C(C2=COC3=C(O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1O | 3170.0 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,3TMS,isomer #5 | C[Si](C)(C)OC1=CC=C(C2=COC3=C(O)C(O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1O[Si](C)(C)C | 3113.2 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,3TMS,isomer #6 | C[Si](C)(C)OC1=CC=C(C2=COC3=C(O)C(O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1O[Si](C)(C)C | 3118.7 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,3TMS,isomer #7 | C[Si](C)(C)OC1=CC(C2=COC3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O)=C3C2=O)=CC=C1O | 3083.6 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,3TMS,isomer #8 | C[Si](C)(C)OC1=CC(C2=COC3=C(O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2=O)=CC=C1O | 3133.6 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,3TMS,isomer #9 | C[Si](C)(C)OC1=CC(C2=COC3=C(O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)=CC=C1O | 3142.6 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,4TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(C2=COC3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1O | 3122.4 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,4TMS,isomer #2 | C[Si](C)(C)OC1=CC=C(C2=COC3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1O[Si](C)(C)C | 3070.1 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,4TMS,isomer #3 | C[Si](C)(C)OC1=CC=C(C2=COC3=C(O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1O[Si](C)(C)C | 3114.5 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,4TMS,isomer #4 | C[Si](C)(C)OC1=CC=C(C2=COC3=C(O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1O[Si](C)(C)C | 3116.3 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,4TMS,isomer #5 | C[Si](C)(C)OC1=CC(C2=COC3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)=CC=C1O | 3100.3 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,5TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(C2=COC3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1O[Si](C)(C)C | 3117.7 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C(O)C(O)=CC(O)=C3C2=O)C=C1O | 3705.9 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC(C2=COC3=C(O)C(O)=CC(O)=C3C2=O)=CC=C1O | 3678.9 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=C(O)C=C(O)C2=C1OC=C(C1=CC=C(O)C(O)=C1)C2=O | 3605.7 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,1TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=CC=C(O)C(O)=C3)=COC2=C1O | 3667.7 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,1TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC1=CC(O)=C(O)C2=C1C(=O)C(C1=CC=C(O)C(O)=C1)=CO2 | 3659.8 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C(O[Si](C)(C)C(C)(C)C)C(O)=CC(O)=C3C2=O)C=C1O | 3816.0 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,2TBDMS,isomer #10 | CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(C3=CC=C(O)C(O)=C3)=COC2=C1O | 3847.8 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C(O)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C=C1O | 3892.9 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C(O)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1O | 3884.2 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C(O)C(O)=CC(O)=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C | 3821.0 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,2TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC1=CC(C2=COC3=C(O[Si](C)(C)C(C)(C)C)C(O)=CC(O)=C3C2=O)=CC=C1O | 3776.1 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,2TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)OC1=CC(C2=COC3=C(O)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)=CC=C1O | 3846.8 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,2TBDMS,isomer #7 | CC(C)(C)[Si](C)(C)OC1=CC(C2=COC3=C(O)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)=CC=C1O | 3850.9 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,2TBDMS,isomer #8 | CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=CC=C(O)C(O)=C3)=COC2=C1O[Si](C)(C)C(C)(C)C | 3763.2 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,2TBDMS,isomer #9 | CC(C)(C)[Si](C)(C)OC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(O)C(O)=C1)C2=O | 3782.2 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C=C1O | 3894.6 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,3TBDMS,isomer #10 | CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(C3=CC=C(O)C(O)=C3)=COC2=C1O[Si](C)(C)C(C)(C)C | 3860.4 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C(O[Si](C)(C)C(C)(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1O | 3964.4 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C(O[Si](C)(C)C(C)(C)C)C(O)=CC(O)=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C | 3874.5 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,3TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C(O)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1O | 4011.0 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,3TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C(O)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C | 3924.1 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,3TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C(O)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C | 3902.7 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,3TBDMS,isomer #7 | CC(C)(C)[Si](C)(C)OC1=CC(C2=COC3=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)=CC=C1O | 3863.0 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,3TBDMS,isomer #8 | CC(C)(C)[Si](C)(C)OC1=CC(C2=COC3=C(O[Si](C)(C)C(C)(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)=CC=C1O | 3923.6 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,3TBDMS,isomer #9 | CC(C)(C)[Si](C)(C)OC1=CC(C2=COC3=C(O)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)=CC=C1O | 3973.5 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1O | 4051.4 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,4TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C | 3957.5 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,4TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C(O[Si](C)(C)C(C)(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C | 4025.5 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,4TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C(O)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C | 4049.5 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,4TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC1=CC(C2=COC3=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)=CC=C1O | 4011.8 | Semi standard non polar | 33892256 | 5,7,8,3',4'-Pentahydroxyisoflavone,5TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C | 4156.9 | Semi standard non polar | 33892256 |
|
---|