CHEBI:53020

[amalik01]

https://wwwdev.ebi.ac.uk/chebi/beta/CHEBI:53020

It seems to add the number 2 in front of the formula which needs fixing.

The Mass, InChI and InChIKey calculated are different to the ones generated by ACD which is unusual.

[eloyfelix]

for some reason the S GROUP is detected twice, we'll need to look at it so it is probably the reason why molecular formula has the 2 in front and the weights also differ from ACD calculations. I expect ACD show smaller values?

we'll need to check on that

InChI and InChI key values are the ones provided by rdkit by directly calling the InChI software so that's much tricker.

[amalik01]

The formula and mass generated by ACD is:

The InChI and InChIKey is :

InChI=1S/C87H150N2O72P2.C20H34/c1-20(2)5-6-136-162(130,131)161-163(132,133)160-76-37(89-22(4)102)48(113)65(31(15-98)145-76)150-75-36(88-21(3)101)47(112)66(30(14-97)144-75)151-85-64(129)72(157-86-74(53(118)42(107)26(10-93)142-86)159-87-73(52(117)41(106)27(11-94)143-87)158-84-63(128)70(44(109)29(13-96)141-84)156-83-62(127)69(43(108)28(12-95)140-83)154-81-58(123)51(116)40(105)25(9-92)139-81)46(111)35(149-85)19-135-78-61(126)71(155-82-60(125)55(120)68(33(17-100)147-82)153-80-57(122)50(115)39(104)24(8-91)138-80)45(110)34(148-78)18-134-77-59(124)54(119)67(32(16-99)146-77)152-79-56(121)49(114)38(103)23(7-90)137-79;1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h20,23-87,90-100,103-129H,5-19H2,1-4H3,(H,88,101)(H,89,102)(H,130,131)(H,132,133);7,11,14-15H,8-10,12-13,16H2,1-6H3/b;18-7+,19-15+,20-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49+,50+,51+,52+,53+,54-,55-,56+,57+,58-,59+,60+,61+,62-,63+,64+,65-,66-,67-,68-,69+,70+,71+,72+,73+,74+,75+,76-,77+,78+,79-,80-,81-,82-,83-,84-,85+,86-,87-;/m1./s1

DSXMJBFOHIPMOF-DSJWLFSWSA-N

[eloyfelix]

do you know which version of inchi is ACD using?

[amalik01]

I think it is version 1.05

[eloyfelix]

more potential molecules with issues:
37633
51133
51133
53334
53019
53020
53022
53023
53325
53398
28427
81539
81539
84166
141517
81539
53571
53498
53723
53742
59081
59085

all seem to have multiple nested SGROUPS (with SPL, parent list). We should maybe not calculate them until we can find a fix. Some of the structures may be incorrect as well.

[eloyfelix]

using index and PARENT properties in SGROUPS may give enough infromation to calculate them:

for sg in Chem.GetMolSubstanceGroups(mol):
    print(sg.GetPropsAsDict())

[eloyfelix]

now fixed in the code