Mrv1533007131514022D 94100 0 0 1 0 999 V2000 8.7136 10.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8557 10.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1304 8.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3054 10.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0506 10.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5686 9.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9991 9.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5143 8.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3213 8.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2846 9.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6646 10.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2436 10.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8544 9.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8576 10.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4367 10.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1399 9.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9978 9.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7123 9.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9617 9.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8997 8.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7192 9.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4324 9.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8906 7.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2500 7.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7136 9.4859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8557 9.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1547 9.3105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2166 10.2666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4281 9.0734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7338 8.7959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7957 9.7520 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5702 9.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0928 8.3543 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4337 9.4859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5689 9.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5407 8.9674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.5557 6.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7394 9.2084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.1874 9.8215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0035 9.0734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.3094 6.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4695 7.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2890 9.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3269 8.4939 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1412 9.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7179 9.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6027 9.9236 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1817 9.4090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.3956 5.5922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2834 9.0734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5745 9.0734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.9768 6.8976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.1369 8.0536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8020 6.4127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.6625 7.7402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0236 10.4382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5702 8.2484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8378 7.5697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5689 10.3109 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -10.5599 9.2946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0035 8.2484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2890 10.3109 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.1412 8.2484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1938 10.5674 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -9.2979 11.7936 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -8.1327 11.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8778 9.1840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7028 10.6129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2739 9.1840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4489 10.6129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0048 9.4859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1469 9.4859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5199 8.6655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3589 10.6285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5758 10.3109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7458 11.1805 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -6.2903 9.8984 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.8614 9.8984 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.4268 9.4859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9991 9.8984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5702 9.8984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3477 9.1389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7686 9.6535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7362 8.6241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2187 8.1285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9887 9.5805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8557 8.6609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6448 7.7412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4769 10.3098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6911 8.1562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0351 9.9786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0159 9.0145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0035 9.8984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1508 8.4507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9 8 1 0 0 0 0 10 7 1 0 0 0 0 14 11 1 0 0 0 0 15 12 1 0 0 0 0 16 13 1 0 0 0 0 18 17 1 0 0 0 0 25 1 1 1 0 0 0 25 7 1 0 0 0 0 26 2 1 0 0 0 0 27 19 1 0 0 0 0 27 20 1 0 0 0 0 28 11 1 0 0 0 0 28 19 1 0 0 0 0 29 8 1 0 0 0 0 29 25 1 6 0 0 0 30 9 1 0 0 0 0 31 12 1 0 0 0 0 32 10 1 0 0 0 0 32 26 1 0 0 0 0 33 20 1 0 0 0 0 34 21 1 1 0 0 0 35 13 1 0 0 0 0 36 30 1 0 0 0 0 36 31 1 0 0 0 0 36 33 1 0 0 0 0 39 34 1 0 0 0 0 39 38 1 0 0 0 0 41 37 2 0 0 0 0 42 37 1 0 0 0 0 43 40 1 0 0 0 0 44 38 1 0 0 0 0 45 26 1 0 0 0 0 46 3 1 0 0 0 0 46 4 1 0 0 0 0 46 22 1 0 0 0 0 46 40 1 0 0 0 0 47 5 1 6 0 0 0 47 14 1 0 0 0 0 47 27 1 0 0 0 0 47 31 1 0 0 0 0 48 6 1 6 0 0 0 48 15 1 0 0 0 0 48 29 1 0 0 0 0 48 30 1 0 0 0 0 49 41 1 0 0 0 0 50 17 1 4 0 0 0 50 35 2 0 0 0 0 51 16 1 4 0 0 0 51 43 2 0 0 0 0 52 23 2 0 0 0 0 52 41 1 0 0 0 0 53 23 1 0 0 0 0 53 42 2 0 0 0 0 54 24 2 0 0 0 0 54 37 1 0 0 0 0 55 24 1 0 0 0 0 55 42 1 0 0 0 0 44 55 1 1 0 0 0 28 56 1 1 0 0 0 57 32 1 0 0 0 0 33 58 1 1 0 0 0 59 35 1 0 0 0 0 38 60 1 6 0 0 0 40 61 1 1 0 0 0 62 43 1 0 0 0 0 63 45 2 0 0 0 0 71 21 1 0 0 0 0 72 22 1 0 0 0 0 73 34 1 0 0 0 0 73 44 1 0 0 0 0 39 74 1 1 0 0 0 76 64 1 0 0 0 0 76 65 1 0 0 0 0 76 66 2 0 0 0 0 76 74 1 0 0 0 0 77 67 1 0 0 0 0 77 68 2 0 0 0 0 77 71 1 0 0 0 0 77 75 1 0 0 0 0 78 69 1 0 0 0 0 78 70 2 0 0 0 0 78 72 1 0 0 0 0 78 75 1 0 0 0 0 79 18 1 0 0 0 0 79 45 1 0 0 0 0 25 80 1 6 0 0 0 81 26 1 0 0 0 0 27 82 1 6 0 0 0 28 83 1 6 0 0 0 29 84 1 1 0 0 0 30 85 1 1 0 0 0 31 86 1 1 0 0 0 87 32 1 0 0 0 0 33 88 1 6 0 0 0 34 89 1 6 0 0 0 36 90 1 6 0 0 0 38 91 1 1 0 0 0 39 92 1 1 0 0 0 40 93 1 1 0 0 0 44 94 1 6 0 0 0 M CHG 4 59 -1 62 -1 64 -1 65 -1 M END > FDB030104 > foodb > [H][C@@](C)(CCC([H])(O)C([H])(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C > InChI=1S/C48H80N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/t25-,26?,27+,28-,29-,30+,31+,32?,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 > SZBMUAIJWNJARR-LUAYSRQUSA-J > C48H76N7O20P3S > 1196.15 > 1195.410064363 > 22 > 155 > 117.4289187873912 > 0 > 8 > -4 > 0 > (2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-{2-[(2-{[(6R)-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-3-hydroxy-2-methylheptanoyl]sulfanyl}ethyl)carboximidato]ethyl}-2-hydroxy-3,3-dimethylbutanecarboximidate > 2.35 > -0.14812046296903847 > -3.04 > 1 > 7 > -4 > 1.8950589677625738 > 0.8199629503176218 > 4.89953865106054 > 442.6200000000001 > 304.0306999999999 > 26 > 0 > 1.16e+00 g/l > (2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-{2-[(2-{[(6R)-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-3-hydroxy-2-methylheptanoyl]sulfanyl}ethyl)carboximidato]ethyl}-2-hydroxy-3,3-dimethylbutanecarboximidate > 0 > FDB030104 > (24R,25R)-3α,7α,24-trihydroxy-5β-cholestanoyl CoA $$$$