Mrv0541 02231220402D 68 70 0 0 1 0 999 V2000 20.2412 -6.3329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0962 -5.9286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5156 -3.4482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9636 -8.3926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0990 -6.3218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9450 -3.8744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9445 -3.4426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6736 -7.5841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8182 -7.5566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2352 -5.1147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4021 -10.8621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0998 -7.1854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6924 -12.1022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8190 -8.4201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5411 -10.0481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0902 -4.7103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5191 -4.7049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0644 -11.3192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9509 -5.0926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3770 -4.6938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.3924 -8.3871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2448 -7.5896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.2603 -11.2828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6927 -12.5340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5164 -12.1156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5164 -13.8228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0644 -13.7942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3499 -12.5567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6354 -13.7942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.2347 -4.6829 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.5219 -5.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6733 -7.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3893 -7.5621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.6641 -5.1091 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.8059 -4.6883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6702 -6.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6672 -5.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9543 -6.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9540 -5.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0930 -5.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9700 -10.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6828 -9.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9731 -10.8675 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.6797 -8.8024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5286 -7.1798 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.2316 -3.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9576 -7.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1022 -7.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5255 -6.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9481 -4.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8093 -5.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6891 -11.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8159 -7.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5442 -10.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8313 -11.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8062 -5.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8345 -12.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1153 -10.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4056 -12.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1216 -12.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4024 -11.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9767 -12.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2637 -12.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2637 -13.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7788 -12.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7788 -13.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0644 -12.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3499 -13.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 39 2 0 0 0 0 2 40 2 0 0 0 0 3 46 1 0 0 0 0 4 44 2 0 0 0 0 5 48 1 0 0 0 0 6 50 1 0 0 0 0 7 46 2 0 0 0 0 8 47 2 0 0 0 0 9 48 2 0 0 0 0 10 50 2 0 0 0 0 11 52 1 0 0 0 0 12 53 1 0 0 0 0 13 52 2 0 0 0 0 14 53 2 0 0 0 0 15 54 2 0 0 0 0 16 56 1 0 0 0 0 17 56 2 0 0 0 0 18 67 2 0 0 0 0 30 19 1 1 0 0 0 19 39 1 0 0 0 0 34 20 1 1 0 0 0 20 40 1 0 0 0 0 33 21 1 1 0 0 0 21 44 1 0 0 0 0 45 22 1 6 0 0 0 22 47 1 0 0 0 0 43 23 1 1 0 0 0 23 54 1 0 0 0 0 24 59 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 65 2 0 0 0 0 26 64 1 0 0 0 0 26 66 2 0 0 0 0 27 66 1 0 0 0 0 27 68 1 0 0 0 0 28 67 1 0 0 0 0 28 68 2 0 0 0 0 29 68 1 0 0 0 0 30 31 1 0 0 0 0 30 46 1 0 0 0 0 31 35 1 0 0 0 0 32 33 1 0 0 0 0 32 36 1 0 0 0 0 33 48 1 0 0 0 0 34 37 1 0 0 0 0 34 50 1 0 0 0 0 35 40 1 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 38 47 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 42 44 1 0 0 0 0 43 52 1 0 0 0 0 45 49 1 0 0 0 0 45 53 1 0 0 0 0 49 51 1 0 0 0 0 51 56 1 0 0 0 0 54 55 1 0 0 0 0 55 57 2 0 0 0 0 55 58 1 0 0 0 0 57 60 1 0 0 0 0 58 61 2 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 M END > BMDB0006487 > bmdb > NC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)=CN=C2N1 > InChI=1S/C39H47N11O18/c40-39-49-31-30(33(58)50-39)43-19(16-42-31)15-41-18-3-1-17(2-4-18)32(57)48-24(38(67)68)8-13-28(54)46-22(36(63)64)6-11-26(52)44-20(34(59)60)5-10-25(51)45-21(35(61)62)7-12-27(53)47-23(37(65)66)9-14-29(55)56/h1-4,16,20-24,41H,5-15H2,(H,44,52)(H,45,51)(H,46,54)(H,47,53)(H,48,57)(H,55,56)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H3,40,42,49,50,58)/t20-,21-,22-,23-,24-/m0/s1 > IVSPPVMFGMVDLI-LSBAASHUSA-N > C39H47N11O18 > 957.8534 > 957.310053755 > 24 > 91.54435293577372 > 0 > 14 > 0 > 0 > (2S)-2-[(4S)-4-[(4S)-4-[(4S)-4-[(4S)-4-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid > -0.85 > -3.9524070319999987 > -3.90 > 1 > 3 > -6 > 3.13507641176984 > 2.721961308372176 > -7.664876265580788 > 474.58999999999975 > 223.3624 > 29 > 0 > 1.20e-01 g/l > (2S)-2-[(4S)-4-[(4S)-4-[(4S)-4-[(4S)-4-[(4-{[(2-amino-4-oxo-1H-pteridin-6-yl)methyl]amino}phenyl)formamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid > 0 > BMDB0006487 > Pentaglutamyl folate > Pte-penta-glu; Pteroylpentaglutamate; Pteroylpentaglutamic acid $$$$