Mrv1652306222023412D 78 80 0 0 1 0 999 V2000 2.2994 27.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2730 29.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6230 29.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0138 28.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7283 27.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4428 28.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1573 27.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8717 28.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5862 27.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3007 28.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0151 27.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7296 28.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4441 27.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1585 28.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8730 27.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5875 28.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3020 27.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0164 28.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7309 27.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4454 28.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1598 27.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5901 28.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3046 27.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4467 27.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7322 28.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5888 27.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5914 33.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4480 29.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7627 35.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1221 36.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8743 28.3454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.3059 34.1204 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.8756 27.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3033 28.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4278 36.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6116 34.3979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.0595 33.7848 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.4480 28.3454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 30.1815 37.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3416 36.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7335 27.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1991 35.1124 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.4480 29.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2677 38.0141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1611 28.3454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.0190 28.3454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8489 36.7087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.0090 35.5527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6741 37.1936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5346 35.8661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8743 29.1704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8756 27.1079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3033 29.1704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4320 34.3117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1624 27.9329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7335 27.1079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0659 33.0389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1700 31.8127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0049 31.8738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2894 31.7559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4644 33.1848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9874 31.2329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3374 31.2329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5914 32.8829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1624 30.4079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3921 34.9409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2311 32.9778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1624 32.0579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6180 32.4258 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 25.8769 32.4704 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 25.1624 31.2329 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.0177 27.9329 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.8743 27.5204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.3490 33.2965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.9072 33.6277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.8880 34.5918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7335 28.7579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.0229 35.1556 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 1 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 23 22 1 0 0 0 0 25 24 1 0 0 0 0 31 21 1 0 0 0 0 31 26 1 0 0 0 0 32 27 1 1 0 0 0 33 22 1 0 0 0 0 34 26 1 0 0 0 0 37 32 1 0 0 0 0 37 36 1 0 0 0 0 39 35 2 0 0 0 0 40 35 1 0 0 0 0 41 38 1 0 0 0 0 42 36 1 0 0 0 0 43 2 1 0 0 0 0 43 3 1 0 0 0 0 43 28 1 0 0 0 0 43 38 1 0 0 0 0 44 39 1 0 0 0 0 45 24 1 4 0 0 0 45 33 2 0 0 0 0 46 23 1 4 0 0 0 46 41 2 0 0 0 0 47 29 2 0 0 0 0 47 39 1 0 0 0 0 48 29 1 0 0 0 0 48 40 2 0 0 0 0 49 30 2 0 0 0 0 49 35 1 0 0 0 0 50 30 1 0 0 0 0 50 40 1 0 0 0 0 42 50 1 1 0 0 0 31 51 1 6 0 0 0 52 33 1 0 0 0 0 53 34 2 0 0 0 0 36 54 1 6 0 0 0 38 55 1 6 0 0 0 56 41 1 0 0 0 0 64 27 1 0 0 0 0 65 28 1 0 0 0 0 66 32 1 0 0 0 0 66 42 1 0 0 0 0 37 67 1 1 0 0 0 69 57 1 0 0 0 0 69 58 1 0 0 0 0 69 59 2 0 0 0 0 69 67 1 0 0 0 0 70 60 1 0 0 0 0 70 61 2 0 0 0 0 70 64 1 0 0 0 0 70 68 1 0 0 0 0 71 62 1 0 0 0 0 71 63 2 0 0 0 0 71 65 1 0 0 0 0 71 68 1 0 0 0 0 72 25 1 0 0 0 0 72 34 1 0 0 0 0 31 73 1 6 0 0 0 32 74 1 6 0 0 0 36 75 1 1 0 0 0 37 76 1 1 0 0 0 38 77 1 6 0 0 0 42 78 1 6 0 0 0 M END > FDB112399 > foodb > [H][C@@](O)(CCCCCCCCCCCCCCCCCCC)CC(=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/C43H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-32,36-38,42,51,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/t31-,32-,36-,37-,38+,42-/m1/s1 > VNJQSRVXTRJVAZ-ZUIQSSPPSA-N > C43H78N7O18P3S > 1106.102 > 1105.433688953 > 20 > 150 > 116.15288945534988 > 0 > 10 > 0 > 0 > (2R)-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-N-{2-[(2-{[(3R)-3-hydroxydocosanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid > 3.49 > 3.670857956384197 > -3.90 > 1 > 3 > -4 > 1.891680599903744 > 0.820199127789329 > 4.159816760494638 > 390.8400000000001 > 266.8128000000001 > 40 > 0 > 1.40e-01 g/l > (2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-{2-[(2-{[(3R)-3-hydroxydocosanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid > 0 > FDB112399 > 3-Hydroxydocosanoyl-CoA $$$$