Mrv1652305221921022D 68 70 0 0 1 0 999 V2000 -0.6066 21.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2222 22.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5722 22.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1078 21.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8223 21.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5368 21.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2512 21.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9657 21.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6802 21.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3946 21.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1091 21.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8236 21.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5381 21.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5394 21.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2538 21.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3959 21.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6815 21.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5407 27.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3972 23.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7120 29.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0714 30.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2551 27.5934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8249 21.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2525 21.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3771 30.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5608 27.8709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.0088 27.2578 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3972 21.8184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.1308 30.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2909 29.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6828 21.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1483 28.5854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3972 22.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2170 31.4871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1104 21.8184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9683 21.8184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7982 30.1817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.9583 29.0256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.6234 30.6666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4839 29.3390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8249 20.5809 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.2525 22.6434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3813 27.7847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1117 21.4059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6828 20.5809 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 17.0152 26.5119 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 18.1193 25.2857 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 16.9541 25.3468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2387 25.2289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4137 26.6578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9367 24.7059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2867 24.7059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5407 26.3559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1117 23.8809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3414 28.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1803 26.4508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1117 25.5309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5672 25.8988 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 15.8262 25.9434 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 15.1117 24.7059 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.9670 21.4059 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8236 22.6434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5381 20.5809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2983 26.7695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8565 27.1007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8373 28.0648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6828 22.2309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9722 28.6285 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 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 2 0 0 0 0 15 14 1 0 0 0 0 17 16 1 0 0 0 0 22 18 1 1 0 0 0 23 14 1 0 0 0 0 24 13 1 0 0 0 0 27 22 1 0 0 0 0 27 26 1 0 0 0 0 29 25 2 0 0 0 0 30 25 1 0 0 0 0 31 28 1 0 0 0 0 32 26 1 0 0 0 0 33 2 1 0 0 0 0 33 3 1 0 0 0 0 33 19 1 0 0 0 0 33 28 1 0 0 0 0 34 29 1 0 0 0 0 35 16 1 4 0 0 0 35 23 2 0 0 0 0 36 15 1 4 0 0 0 36 31 2 0 0 0 0 37 20 2 0 0 0 0 37 29 1 0 0 0 0 38 20 1 0 0 0 0 38 30 2 0 0 0 0 39 21 2 0 0 0 0 39 25 1 0 0 0 0 40 21 1 0 0 0 0 40 30 1 0 0 0 0 32 40 1 1 0 0 0 41 23 1 0 0 0 0 42 24 2 0 0 0 0 26 43 1 6 0 0 0 28 44 1 6 0 0 0 45 31 1 0 0 0 0 53 18 1 0 0 0 0 54 19 1 0 0 0 0 55 22 1 0 0 0 0 55 32 1 0 0 0 0 27 56 1 1 0 0 0 58 46 1 0 0 0 0 58 47 1 0 0 0 0 58 48 2 0 0 0 0 58 56 1 0 0 0 0 59 49 1 0 0 0 0 59 50 2 0 0 0 0 59 53 1 0 0 0 0 59 57 1 0 0 0 0 60 51 1 0 0 0 0 60 52 2 0 0 0 0 60 54 1 0 0 0 0 60 57 1 0 0 0 0 61 17 1 0 0 0 0 61 24 1 0 0 0 0 62 12 1 0 0 0 0 63 13 1 0 0 0 0 22 64 1 6 0 0 0 26 65 1 1 0 0 0 27 66 1 1 0 0 0 28 67 1 6 0 0 0 32 68 1 6 0 0 0 M CHG 4 41 -1 45 -1 46 -1 47 -1 M END > FDB023218 > foodb > [H]\C(CCCCCCCCC)=C(\[H])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 > InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h12-13,20-22,26-28,32,43-44H,4-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/b13-12+/t22-,26-,27-,28+,32-/m1/s1 > IRFYVBULXZMEDE-DEEZISNZSA-J > C33H52N7O17P3S > 943.789 > 943.235323499 > 17 > 113 > 90.2919764314787 > 0 > 5 > -4 > 0 > (3R)-3-{[2-({2-[(2E)-dodec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl ({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl phosphono}oxy)phosphonate > 2.58 > -0.9488084581479597 > -2.29 > 1 > 3 > -4 > 1.9001207347761855 > 0.820978781339821 > 4.006053268556904 > 374.94999999999993 > 214.8504 > 29 > 0 > 5.25e+00 g/l > (3R)-3-{[2-({2-[(2E)-dodec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl {[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl phosphono}oxyphosphonate > 0 > FDB023218 > (2E)-Dodecenoyl-CoA $$$$