Mrv1652305221921022D 72 74 0 0 1 0 999 V2000 0.5558 24.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2425 25.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5925 25.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2702 24.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9847 24.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6992 24.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4136 24.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1281 24.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8426 24.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5571 24.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2715 24.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9860 24.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7005 24.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4149 24.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1294 24.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8439 24.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5584 24.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5596 24.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2741 24.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4162 24.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7018 24.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5609 29.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4175 26.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7323 31.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0917 32.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2754 30.2042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.8452 24.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2728 24.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3974 32.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5811 30.4817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.0291 29.8686 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.4175 24.4292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.1511 33.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3112 32.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7031 24.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1686 31.1962 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.4175 25.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2373 34.0979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1307 24.4292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9886 24.4292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8185 32.7925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.9786 31.6365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.6437 33.2774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5042 31.9498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8452 23.1917 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.2728 25.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4016 30.3955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1320 24.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7031 23.1917 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 21.0355 29.1227 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 22.1396 27.8965 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 20.9744 27.9576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2590 27.8397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4340 29.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9570 27.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3070 27.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5609 28.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1320 26.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3617 31.0246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2006 29.0616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1320 28.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5875 28.5096 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 19.8465 28.5542 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 19.1320 27.3167 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.9873 24.0167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.8439 25.2542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5584 23.1917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3186 29.3803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8768 29.7115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.8576 30.6756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7031 24.8417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.9925 31.2394 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 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 2 0 0 0 0 19 18 1 0 0 0 0 21 20 1 0 0 0 0 26 22 1 1 0 0 0 27 18 1 0 0 0 0 28 17 1 0 0 0 0 31 26 1 0 0 0 0 31 30 1 0 0 0 0 33 29 2 0 0 0 0 34 29 1 0 0 0 0 35 32 1 0 0 0 0 36 30 1 0 0 0 0 37 2 1 0 0 0 0 37 3 1 0 0 0 0 37 23 1 0 0 0 0 37 32 1 0 0 0 0 38 33 1 0 0 0 0 39 20 1 4 0 0 0 39 27 2 0 0 0 0 40 19 1 4 0 0 0 40 35 2 0 0 0 0 41 24 2 0 0 0 0 41 33 1 0 0 0 0 42 24 1 0 0 0 0 42 34 2 0 0 0 0 43 25 2 0 0 0 0 43 29 1 0 0 0 0 44 25 1 0 0 0 0 44 34 1 0 0 0 0 36 44 1 1 0 0 0 45 27 1 0 0 0 0 46 28 2 0 0 0 0 30 47 1 6 0 0 0 32 48 1 6 0 0 0 49 35 1 0 0 0 0 57 22 1 0 0 0 0 58 23 1 0 0 0 0 59 26 1 0 0 0 0 59 36 1 0 0 0 0 31 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 21 1 0 0 0 0 65 28 1 0 0 0 0 66 16 1 0 0 0 0 67 17 1 0 0 0 0 26 68 1 6 0 0 0 30 69 1 1 0 0 0 31 70 1 1 0 0 0 32 71 1 6 0 0 0 36 72 1 6 0 0 0 M CHG 4 45 -1 49 -1 50 -1 51 -1 M END > FDB023264 > foodb > [H]\C(CCCCCCCCCCCCC)=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/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b17-16+/t26-,30-,31-,32+,36-/m1/s1 > JUPAQFRKPHPXLD-MSHHSVQMSA-J > C37H60N7O17P3S > 999.895 > 999.297923755 > 17 > 125 > 97.62958228543455 > 0 > 5 > -4 > 0 > (3R)-3-{[2-({2-[(2E)-hexadec-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 > 3.66 > 0.8294662018520407 > -2.84 > 1 > 3 > -4 > 1.9001207347761855 > 0.820978781339821 > 4.006053268556904 > 374.95 > 233.25440000000006 > 33 > 0 > 1.54e+00 g/l > (3R)-3-{[2-({2-[(2E)-hexadec-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 > FDB023264 > (2E)-Hexadecenoyl-CoA $$$$