Mrv0541 08131209252D 74 77 0 0 0 0 999 V2000 -8.4304 5.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9045 7.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2545 7.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2589 6.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4743 6.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8612 5.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0327 5.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7522 3.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2002 3.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6506 3.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6506 4.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5072 3.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7927 3.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2203 3.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6493 3.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2690 10.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0795 7.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7606 14.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.4859 13.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5059 3.7044 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9348 3.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4196 4.5249 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6127 4.6964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.6815 11.2103 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.9361 3.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3637 3.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.3298 14.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.6735 12.1035 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -19.5020 11.2965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.0795 6.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7167 15.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.1583 13.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3650 5.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.9590 12.5160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.0795 7.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8883 15.9150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.2216 3.7044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.3650 4.9419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.9321 14.8531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.3737 13.4941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -19.1503 14.6422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -18.8728 13.3365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9348 4.5294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2771 5.4501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.9361 2.4669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3637 4.5294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.4272 12.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.7940 5.7669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.6506 6.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.6894 11.6619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.6679 11.0265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.0325 10.0480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.7460 9.3689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.3170 10.1939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.7940 9.8919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.9690 9.0669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.4440 10.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.7940 8.2419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.3459 11.9640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.0540 10.6834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.6190 9.0669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.8610 10.8550 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -17.0315 9.7814 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -15.7940 9.0669 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -10.0782 3.2919 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.3028 7.2429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0766 6.1388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4627 2.8805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1898 4.2292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.8671 10.4065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.3146 11.5843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.4876 10.4717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3650 6.5919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.6509 12.9653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 9 8 1 0 0 0 0 11 10 1 0 0 0 0 13 12 1 0 0 0 0 20 8 1 0 0 0 0 20 14 1 6 0 0 0 21 14 1 0 0 0 0 21 15 1 0 0 0 0 22 7 1 6 0 0 0 22 20 1 0 0 0 0 23 9 1 0 0 0 0 23 22 1 0 0 0 0 24 16 1 6 0 0 0 25 10 1 0 0 0 0 26 15 1 0 0 0 0 29 24 1 0 0 0 0 29 28 1 0 0 0 0 31 27 2 0 0 0 0 32 27 1 0 0 0 0 33 30 1 0 0 0 0 34 28 1 0 0 0 0 35 2 1 0 0 0 0 35 3 1 0 0 0 0 35 17 1 0 0 0 0 35 30 1 0 0 0 0 36 31 1 0 0 0 0 37 12 1 4 0 0 0 37 25 2 0 0 0 0 38 11 1 4 0 0 0 38 33 2 0 0 0 0 39 18 2 0 0 0 0 39 31 1 0 0 0 0 40 18 1 0 0 0 0 40 32 2 0 0 0 0 41 19 2 0 0 0 0 41 27 1 0 0 0 0 42 19 1 0 0 0 0 42 32 1 0 0 0 0 34 42 1 6 0 0 0 43 21 2 0 0 0 0 44 23 2 0 0 0 0 45 25 1 0 0 0 0 46 26 2 0 0 0 0 28 47 1 1 0 0 0 48 30 1 0 0 0 0 49 33 1 0 0 0 0 57 16 1 0 0 0 0 58 17 1 0 0 0 0 59 24 1 0 0 0 0 59 34 1 0 0 0 0 29 60 1 1 0 0 0 62 50 1 0 0 0 0 62 51 1 0 0 0 0 62 52 2 0 0 0 0 62 60 1 0 0 0 0 63 53 1 0 0 0 0 63 54 2 0 0 0 0 63 57 1 0 0 0 0 63 61 1 0 0 0 0 64 55 1 0 0 0 0 64 56 2 0 0 0 0 64 58 1 0 0 0 0 64 61 1 0 0 0 0 65 13 1 0 0 0 0 65 26 1 0 0 0 0 66 5 1 0 0 0 0 67 6 1 0 0 0 0 20 68 1 1 0 0 0 22 69 1 1 0 0 0 24 70 1 1 0 0 0 28 71 1 6 0 0 0 29 72 1 6 0 0 0 73 30 1 0 0 0 0 34 74 1 1 0 0 0 M END > M2MDB000923 > M2MDB > CC\C([H])=C(\[H])C[C@]1([H])C(=O)CC[C@]1([H])CC(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)([H])C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@@](O)([H])[C@]1([H])OP(O)(O)=O > InChI=1S/C35H54N7O19P3S/c1-4-5-6-7-22-20(8-9-23(22)44)14-21(43)15-26(46)65-13-12-37-25(45)10-11-38-33(49)30(48)35(2,3)17-58-64(55,56)61-63(53,54)57-16-24-29(60-62(50,51)52)28(47)34(59-24)42-19-41-27-31(36)39-18-40-32(27)42/h5-6,18-20,22,24,28-30,34,47-48H,4,7-17H2,1-3H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/b6-5-/t20-,22+,24-,28-,29-,30?,34-/m1/s1 > QGJLCXXJEFRWHP-ZRHHFSRKSA-N > C35H54N7O19P3S > 1001.825 > 1001.240802807 > 21 > 93.37196621782627 > 0 > 9 > 0 > 0 > 4-({[({[(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)-2-hydroxy-3,3-dimethyl-N-(2-{[2-({3-oxo-4-[(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]butanoyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid > 1.09 > -1.428513546743791 > -2.27 > 1 > 4 > -3 > 1.885157402494992 > 0.8207238139899671 > 4.7926234712196045 > 404.75000000000006 > 229.0594000000001 > 27 > 0 > 5.43e+00 g/l > 3-Oxo-OPC4-CoA > 0 > ECMDB20074 > 3-Oxo-OPC4-CoA $$$$