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Small molecule quantification by liquid chromatography-mass spectrometry for metabolites of drugs and drug candidates
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Electronic supplementary material Additional file 1: Supplementary Material Model Details for A Mathematical Model of Glutathione Metabolism
= reduced peptide bond (CH 2 -NH 2 ) Family # Ri- R3 1 2 3 1 hexanoyl pb pb pb heptanoyl Y pb pb pb pentanoyl Y pb pb pb butanoyl Y pb pb pb propanoyl Y pb pb pb acetanoyl Y pb pb pb isopropanoyl Y pb pb pb tert-butanoyl Y pb pb pb isobutanoyl Y pb pb pb benzoyl Y pb pb pb hexanoyl Y pb pb heptanoyl Y P b P b pentanoyl Y pb pb butanoyl Y pb pb propanoyl Y pb pb acetanoyl Y pb pb isopropanoyl Y pb pb tert-butanoyl Y pb pb isobutanoyl Y pb pb benzoyl Y pb pb hexanoyl 5 pb heptanoyl 5 pb pentanoyl 5 pb butanoyi 5 pb propanoyl 5 pb acetanoyl 5 pb isopropanoyl 5 pb tert-butanoyl 5 pb isobutanoyl 5 pb benzoyl 5 pb hexanoyl 5 pb pb heptanoyl 5 pb pb pentanoyl 5 pb pb butanoyi 5 pb pb propanoyl 5 pb pb acetanoyl 5 pb pb isopropanoyl 5 pb pb tert-butanoyl 5 pb b isobutanoyl 5 pb pb benzoyl 5 pb pb hexanoyl 5 pb pb pb heptanoyl 5 pb pb pb pentanoyl 5 pb pb pb butanoyi 5 pb pb pb propanoyl 5 pb pb pb acetanoyl 5 pb pb pb isopropanoyl 5 pb pb pb tert-butanoyl 5 pb pb pb isobutanoyl 5 p pb pb benzoyl F I 5 pb pb pb hexanoyl pb pb heptanoyl pb pb pentanoyl pb pb butanoyl pb pb propanoyl pb pb acetanoyl pb pb isopropanoyl pb pb tert-butanoyl pb pb isobutanoyl pb pb benzoyl pb pb hexanoyl pb heptanoyl P b pentanoyl pb butanoyl pb propanoyl pb acetanoyl pb isopropanoyl pb tert-butanoyl pb isobutanoyl pb benzoyl pb hexanoyl pb pb heptanoyl pb pb pentanoyl pb pb butanoyl pb pb propanoyl pb pb acetanoyl pb pb isopropanoyl pb pb tert-butanoyl F pb pb isobuianoyl F pb pb benzoyl F 5 pb pb hexanoyl C pb pb pb heptanoyl C pb pb pb pentanoyl c pb pb pb butanoyl c pb pb pb propanoyl c pb pb pb acetanoyl c pb b pb isopropanoyl c pb pb pb tert-butanoyl c pb pb pb isobutanoyl c pb pb pb benzoyl c pb pb pb hexanoyl C Pb pb heptanoyl C pb pb pentanoyl C pb pb butanoyl c pb pb propanoyl c pb pb acetanoyl c pb pb isopropanoyl c pb pb tert-butanoyl c 5 pb pb isobutanoyl c pb pb benzoyl c pb pb hexanoyl C pb heptanoyl C pb pentanoyl c pb butanoyl c pb propanoyl c pb pb pb pb pb pb hexanoyl C pb pb heptanoyl C pb pb pentanoyl C pb pb butanoyl C pb pb propanoyl C pb pb acetanoyl c pb pb isopropanoyl c pb pb tert-butanoyl c pb pb isobutanoyl c pb b benzoyl c pb pb 1 -16 Same pattern as families I -4 with R2=S 17-20 Same pattern as families 1 -4 with R2-T 21 -24 Same pattern as families 1 -4 with R2=D 25-28 Same pattern as families 1 -4 with R2=E 29-32 Same pattern as families 1 -4 with R2=Y, R3=V 33-36 Same pattern as families 1 -4 with R2=F, R3=V 37-40 Same pattern as families 1 -4 with R2= , R3=V 41 -44 Same pattern as families 1 -4 with R2=S, R3=V 45-48 Same pattern as families 1-4 with R2=T, R3=V 49-52 Same pattern as families 1 -4 with R2=D, R3=V 53-56 Same pattern as families 1 -4 with R2=E, R3=V 57-85 Same pattern as families 29-56 with R3=L 86-170 Same pattern as families 1-85 with n=3 342 D-norleucine Y I 5 pb pb pb D-norleucine F I 5 pb pb pb D-norleucine C I 5 pb pb pb D-norleucine S I 5 pb pb pb D-norleucine T I 5 pb pb pb D-norlencine D I 5 pb pb pb D-norleucine E I 5 pb pb pb D-norleucine G I 5 pb pb pb 343 D-norleucine Y I 5 pb pb D-norleucine F I 5 pb pb D-norleucine C I 5 pb pb D-norleucine S I 5 pb pb D-norleucine T 1 5 pb pb D-norleucine D I 5 pb pb D-norleucine E I 5 pb pb D-norleucine G I 5 pb pb 344 D-norleucine Y I 5 pb pb D-norleucine F I 5 pb pb D-norleucine C I 5 Pb pb D-norleucine S I 5 pb pb D-norleucine T I 5 pb pb D-norleucine D I 5 pb pb D-norleucine E I 5 pb pb D-norleucine G I 5 pb pb 345 D-norleucine Y I 5 pb D-norleucine F I 5 pb D-norleucine C I 5 pb D-norleucine S I 5 pb D-norleucine T I 5 pb D-norleucine D I 5 pb D-norleucine E I 5 pb D-norleucine G I 5 pb 346-349 Same pattern as families 342-345 with R3=V 350-353 Same pattern as families 342-345 with R3=L 354-365 Same pattern as families 342-353 with R1=D norvaline 366-377 Same pattern as families 342-345 with R3=D-lysine 378-389 Same pattern as families 342-345 with R3=D-arginine 390-401 Same pattern as families 342-345 with R3=D S-methyl cysteine 402-457 Same pattern as families 342-401 with n=3 458-513 Same pattern as families 342-401 with n=4 514-569 Same pattern as families 342-401 with n=6 Alternatively, the analogs or growth factor mimics of the present invention may also be represented as comprised of four elements joined by covalent peptide or reduced peptide bonds, as follows: I - II - III - rv where I = an acid such as heptanoic, hexanoic, pentanoic, butyric, proprionic, acetic, benzoic, or substituted benzoic acid, and isoforms thereof
