Mrv0541 02231219062D 78 84 0 0 1 0 999 V2000 6.6147 -3.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9518 -2.9151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3283 -2.9202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6298 -4.1095 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9567 -2.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5649 -2.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0166 -3.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3334 -2.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3182 -4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9061 -4.5144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2634 -1.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6399 -1.7258 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9567 -1.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5701 -2.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0115 -4.1145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7100 -2.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0166 -2.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2685 -0.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2220 -0.9414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6998 -4.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4033 -3.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5548 -0.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8505 -0.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3983 -4.1246 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8311 -0.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1119 -4.5397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1175 -0.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3989 -0.8705 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1074 0.3188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6853 -0.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9666 -0.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2480 -0.4554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4707 -0.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1843 -0.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4707 -1.7005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9030 -0.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6216 -0.4606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3403 -0.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0539 -0.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3403 -1.7005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7725 -0.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0539 0.3694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4912 -0.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7826 -1.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7877 -0.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2048 -0.8705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0651 -0.8856 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -7.0701 0.7996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0803 -1.8675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9002 -0.8756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0701 2.5558 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.7492 2.5709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0651 3.3908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9052 2.5660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6156 3.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8412 2.8595 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5781 2.0699 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1681 3.3453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7330 2.0699 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0033 1.4778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4799 2.8494 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2470 1.4019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8839 1.4828 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.1408 4.2867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8181 2.2724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6936 1.4627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8889 0.6478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5882 4.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1358 5.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5882 5.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3119 3.8666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8595 5.5468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3119 5.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0306 4.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0306 5.1268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3170 6.3667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9567 -3.7401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3283 -3.7451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 1 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 1 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 20 24 1 0 0 0 0 22 25 1 0 0 0 0 24 26 1 1 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 41 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 50 2 0 0 0 0 48 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 51 54 2 0 0 0 0 52 55 1 0 0 0 0 56 55 1 1 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 57 59 1 0 0 0 0 57 60 1 6 0 0 0 58 61 1 0 0 0 0 59 62 1 6 0 0 0 60 63 1 0 0 0 0 61 64 1 1 0 0 0 63 65 1 0 0 0 0 63 66 1 0 0 0 0 63 67 2 0 0 0 0 64 68 1 0 0 0 0 64 69 1 0 0 0 0 68 70 2 0 0 0 0 68 71 1 0 0 0 0 69 72 2 0 0 0 0 70 73 1 0 0 0 0 71 74 2 0 0 0 0 73 75 2 0 0 0 0 73 76 1 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 11 14 1 0 0 0 0 21 24 1 0 0 0 0 59 61 1 0 0 0 0 70 72 1 0 0 0 0 74 75 1 0 0 0 0 2 77 1 1 0 0 0 3 78 1 1 0 0 0 M END > FDB022586 > foodb > [H][C@@]12CCC(C(C)CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(O)=O)N3C=NC4=C3N=CN=C4N)C1(C)[C@@H](O)C[C@@]1([H])C2[C@H](O)CC2C[C@H](O)CCC12C > InChI=1S/C45H74N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-31,34,36-38,42,53-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/t23?,24?,25-,26?,27+,28+,29-,30-,31+,34?,36-,37-,38?,42-,44?,45?/m1/s1 > ZKWNOTQHFKYUNU-TVKZAFKCSA-N > C45H74N7O20P3S > 1158.09 > 1157.392218069 > 20 > 114.42547310954163 > 0 > 12 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-({4-[(1S,5R,9R,11S,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > 0.56 > -4.269370698966352 > -2.89 > 1 > 7 > -4 > 1.8334045176178444 > 0.8252479627216065 > 4.946047024039826 > 424.31999999999994 > 270.35360000000014 > 24 > 0 > 1.49e+00 g/l > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-[(2-{[2-({4-[(1S,5R,9R,11S,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid > 0 > FDB022586 > Choloyl-CoA $$$$