Mrv0541 02241203472D 63 66 0 0 1 0 999 V2000 23.0002 -12.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4884 -14.0906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.3189 -12.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3189 -11.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2457 -14.8328 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.4178 -14.8328 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.0896 -11.7023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.5606 -12.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8175 -13.6053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1895 -14.0763 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.6337 -11.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6195 -13.1439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.9468 -15.4751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0057 -11.9307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.4615 -13.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0057 -12.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1189 -13.0915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7167 -15.5037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6337 -10.7317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.2331 -15.8891 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 19.5195 -15.4751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2331 -16.7169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8335 -15.1754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4053 -13.5054 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.6774 -13.0915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4053 -14.3332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0057 -12.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9637 -13.5054 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.2500 -13.0915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9637 -14.3332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5640 -12.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3997 -13.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1276 -13.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8270 -13.5054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5406 -13.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2543 -13.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9680 -13.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6817 -13.5054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4096 -13.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1233 -13.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8227 -13.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5364 -13.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2086 -12.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4271 -12.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1233 -14.3332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4096 -12.2779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5406 -12.2779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6860 -13.0915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9706 -13.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2570 -13.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9690 -14.3276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2586 -12.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9739 -11.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6876 -12.2665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9756 -11.0275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5417 -13.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5401 -14.3247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8280 -13.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1127 -13.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8297 -12.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3990 -13.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1160 -11.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4007 -12.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 1 1 0 0 0 0 8 1 1 0 0 0 0 5 2 1 0 0 0 0 9 2 1 0 0 0 0 4 3 2 0 0 0 0 12 3 1 0 0 0 0 11 4 1 0 0 0 0 7 4 1 0 0 0 0 6 5 1 0 0 0 0 5 18 1 6 0 0 0 6 13 1 6 0 0 0 10 6 1 0 0 0 0 8 7 2 0 0 0 0 10 9 1 0 0 0 0 10 15 1 1 0 0 0 19 11 1 0 0 0 0 14 11 2 0 0 0 0 16 12 2 0 0 0 0 20 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 24 17 1 0 0 0 0 21 20 1 0 0 0 0 22 20 2 0 0 0 0 23 20 1 0 0 0 0 25 24 1 0 0 0 0 26 24 2 0 0 0 0 27 24 1 0 0 0 0 28 25 1 0 0 0 0 29 28 1 0 0 0 0 30 28 2 0 0 0 0 31 28 1 0 0 0 0 42 29 1 0 0 0 0 33 32 1 0 0 0 0 48 32 1 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 35 1 0 0 0 0 47 35 2 0 0 0 0 37 36 1 0 0 0 0 38 37 1 0 0 0 0 39 38 1 0 0 0 0 40 39 1 0 0 0 0 46 39 2 0 0 0 0 41 40 1 0 0 0 0 45 40 1 0 0 0 0 42 41 1 0 0 0 0 43 41 1 0 0 0 0 44 41 1 0 0 0 0 49 48 1 0 0 0 0 50 49 1 0 0 0 0 51 49 2 0 0 0 0 52 50 1 0 0 0 0 53 52 1 0 0 0 0 54 53 1 0 0 0 0 55 53 2 0 0 0 0 56 50 1 0 0 0 0 57 56 1 0 0 0 0 59 58 1 0 0 0 0 60 58 2 0 0 0 0 61 59 2 0 0 0 0 62 60 1 0 0 0 0 63 61 1 0 0 0 0 63 62 2 0 0 0 0 56 58 1 0 0 0 0 M END > CHEM040666 > chemdb > CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)C(CC(O)=O)C(O)C1=CC=CC=C1 > InChI=1S/C32H46N7O20P3S/c1-32(2,26(45)29(46)35-9-8-20(40)34-10-11-63-31(47)18(12-21(41)42)23(43)17-6-4-3-5-7-17)14-56-62(53,54)59-61(51,52)55-13-19-25(58-60(48,49)50)24(44)30(57-19)39-16-38-22-27(33)36-15-37-28(22)39/h3-7,15-16,18-19,23-26,30,43-45H,8-14H2,1-2H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t18?,19-,23?,24-,25-,26?,30-/m1/s1 > DVSQFPLMOLPRDU-RECDSHRVSA-N > C32H46N7O20P3S > 973.729 > 973.173117173 > 20 > 86.87089522227446 > 0 > 11 > 0 > 0 > 3-({[2-(3-{3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}carbonyl)-4-hydroxy-4-phenylbutanoic acid > -0.17 > -6.106593317351784 > -2.51 > 1 > 4 > -5 > 1.8309982959018956 > 0.8249889856113715 > 4.991976538864613 > 421.1599999999999 > 213.7333 > 25 > 0 > 2.99e+00 g/l > 3-[({2-[3-(3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)carbonyl]-4-hydroxy-4-phenylbutanoic acid > 0 > 2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA $$$$