InChIKey Collision

the goodman group
university of cambridge

InChIKey Collision

Two isomers of spongistatin: One InChIKey

InChIKey=
ICXJVZHDZFXYQC-RAZYNMGUSA-N

InChI=1S/C63H95ClO21/c1-33(19-42(67)18-17-35(3)64)20-53-55(72)57-39(7)58(79-53)59(73)63(75)31-51(70)37(5)52(85-63)16-14-12-13-15-44-22-43(68)27-61(81-44)29-47(76-11)23-45(82-61)25-50(69)38(6)56(78-41(9)66)36(4)34(2)21-49-28-60(10,74)32-62(84-49)30-48(77-40(8)65)24-46(83-62)26-54(71)80-57/h13,15,17-18,36-39,42-49,51-53,55-59,67-68,70,72-75H,1-3,12,14,16,19-32H2,4-11H3/b15-13-,18-17+/t36-,37+,38+,39+,42+,43+,44+,45-,46+,47+,48-,49+,51-,52-,53-,55+,56+,57-,58+,59+,60+,61+,62+,63-/m0/s1

Mol file

InChIKey=
ICXJVZHDZFXYQC-RAZYNMGUSA-N

InChI=1S/C63H95ClO21/c1-33(19-42(67)18-17-35(3)64)20-53-55(72)57-39(7)58(79-53)59(73)63(75)31-51(70)37(5)52(85-63)16-14-12-13-15-44-22-43(68)27-61(81-44)29-47(76-11)23-45(82-61)25-50(69)38(6)56(78-41(9)66)36(4)34(2)21-49-28-60(10,74)32-62(84-49)30-48(77-40(8)65)24-46(83-62)26-54(71)80-57/h13,15,17-18,36-39,42-49,51-53,55-59,67-68,70,72-75H,1-3,12,14,16,19-32H2,4-11H3/b15-13-,18-17+/t36-,37-,38+,39-,42-,43+,44-,45-,46-,47-,48-,49-,51+,52-,53-,55+,56-,57-,58+,59+,60+,61+,62-,63-/m1/s1

Mol file

This InChIKey clash was first reported at the 2009 ACS National Meeting in Washington DC:

J. M. Goodman (2009) Reliable reactions and stable structures. Abstracts of papers of the American Chemical Society 238, CINF18. Washington DC

Before this meeting, it was known that InChIKey clashes were possible, but none had been found. There is a note on Depth-First about this in April 2009.

International chemical identifier for reactions (RInChI)

G. Grethe, J. M. Goodman and C. H. G. Allen

Journal of Cheminformatics 2013, 5, 45.

DOI: 10.1186/1758-2946-5-45