Mrv1533005141521352D 69 71 0 0 0 0 999 V2000 16.3108 -9.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3108 -10.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5963 -11.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5963 -12.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8819 -12.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8819 -13.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1674 -13.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1674 -14.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8819 -14.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8819 -15.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5963 -16.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3108 -15.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0253 -16.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7397 -15.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4542 -16.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1687 -15.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8831 -16.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5976 -15.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3121 -16.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0266 -15.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0266 -14.8896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7410 -16.1271 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 23.4555 -15.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1700 -16.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8844 -15.7146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5989 -16.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5989 -16.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3134 -15.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0279 -16.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7423 -15.7146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4568 -16.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4568 -16.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.1713 -15.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1713 -14.8896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8857 -16.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4732 -16.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2982 -15.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6002 -16.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3147 -16.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0292 -16.5396 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 31.6167 -17.2540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7436 -16.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.4581 -16.5396 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 33.8706 -17.2540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.1726 -16.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.8870 -16.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6015 -16.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6877 -15.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0747 -14.7545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2462 -13.9476 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 36.0532 -14.1191 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 34.4392 -13.7760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.4177 -13.1406 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 36.4947 -15.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8303 -14.3814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.9072 -15.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3552 -16.4626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.7277 -15.9358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.1402 -16.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.9472 -16.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.4992 -17.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.3062 -16.9203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.2443 -17.8764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.4373 -18.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8853 -17.4349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.0334 -15.6582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.2797 -15.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0456 -15.8251 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 32.4417 -15.8251 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 4 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 8 1 4 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 2 0 0 0 0 50 53 1 0 0 0 0 48 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 47 57 1 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 59 65 1 0 0 0 0 60 66 1 0 0 0 0 66 67 2 0 0 0 0 58 67 1 0 0 0 0 43 68 1 0 0 0 0 40 69 1 0 0 0 0 M CHG 4 51 -1 53 -1 68 -1 69 -1 M END > FDB030087 > foodb > CCCCCC=CCC=CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N > InChI=1S/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,28-30,34-36,40,51-52H,4-7,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4 > YCKYOUVXZZJCIU-UHFFFAOYSA-J > C41H66N7O17P3S > 1053.99 > 1053.347070181 > 17 > 135 > 106.35727654059612 > 0 > 5 > -4 > 0 > 3-hydroxy-3-[(2-{[2-(icosa-11,14-dienoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-2,2-dimethylpropyl ({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate > 4.21 > 1.6096042311879228 > -3.72 > 1 > 3 > -4 > 1.9035532644795476 > 0.8207410939325603 > 4.945899126735286 > 374.94999999999993 > 252.79830000000007 > 36 > 0 > 2.12e-01 g/l > 3-hydroxy-3-[(2-{[2-(icosa-11,14-dienoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-2,2-dimethylpropyl {[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate > 0 > FDB030087 > (11Z,14Z)-icosa-11,14-dienoyl-CoA $$$$