Timeline for Can cis-trans isomers have same InChI?
Current License: CC BY-SA 4.0
3 events
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| Jul 31, 2021 at 17:20 | comment | added | Ralf Stephan |
Another aspect of the side effects of the tautomerism code is that structures are changed when converting. I wanted to convert the europinidine structure COc1c(O)c(O)[c]c(-c2[o+]c3c(c(OC)[c]c(O)[c]3)[c]c2O)[c]1 to InChI, this gives InChI=1S/C17H14O7/c1-22-13-5-9(18)6-14-10(13)7-12(20)17(24-14)8-3-11(19)16(21)15(4-8)23-2/h3-7H,1-2H3,(H3-,18,19,20,21)/p+1 which looks like a pseudo-tautomer but I don't believe that change is possible, at all. Of course it breaks matching a naive SMARTS pattern aimed at anthocyanidins...
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| May 26, 2021 at 7:21 | vote | accept | Ralf Stephan | ||
| May 26, 2021 at 7:21 | history | answered | Ralf Stephan | CC BY-SA 4.0 |