67 70 0 0 1 0 0 0 0 0999 V2000 35.7000 -19.3900 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 34.4400 -19.8100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 37.9400 -19.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7000 -18.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3900 -19.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.0200 -21.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 37.9400 -18.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.0600 -20.0200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.8200 -17.4300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3400 -19.8100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 32.7600 -21.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 34.7900 -22.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.0600 -17.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.1800 -19.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0800 -19.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0600 -22.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.1800 -18.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.0600 -16.1700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.1900 -20.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3100 -22.0500 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 27.9300 -20.3700 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 28.9800 -22.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3100 -20.5100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3100 -23.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9300 -22.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9300 -19.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6000 -20.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8600 -25.3400 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 29.1900 -25.3400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8600 -26.6700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6000 -25.3400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3100 -24.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4300 -25.3400 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 32.5500 -24.7100 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 31.4300 -26.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4300 -24.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7400 -25.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5500 -23.3800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.8600 -24.7100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.7400 -26.6700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.9800 -25.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1000 -24.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.2200 -25.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.3400 -24.7100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.2200 -26.6700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.9900 -33.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.2500 -32.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.4400 -33.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.2500 -30.2400 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 39.9000 -28.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.8800 -27.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9000 -31.5700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 32.9700 -30.1700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 31.5700 -31.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1600 -33.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6400 -29.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1600 -29.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8000 -30.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3500 -32.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2200 -28.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.3500 -30.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5400 -33.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7500 -30.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8000 -32.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.0100 -29.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2000 -30.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8172 -31.0101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 6 12 1 6 0 0 7 13 1 0 0 0 8 14 2 0 0 0 10 15 1 1 0 0 11 16 1 6 0 0 13 17 2 0 0 0 13 18 1 0 0 0 15 19 1 0 0 0 16 20 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 20 24 2 0 0 0 21 25 1 0 0 0 21 26 1 0 0 0 21 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 2 0 0 0 29 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 34 37 1 0 0 0 34 38 1 0 0 0 37 39 1 0 0 0 37 40 2 0 0 0 39 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 43 45 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 14 17 1 0 0 0 46 47 1 0 0 0 47 48 2 0 0 0 47 49 1 0 0 0 49 50 1 0 0 0 50 51 1 0 0 0 44 51 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 52 55 1 1 0 0 53 56 1 0 0 0 53 57 1 1 0 0 54 58 1 0 0 0 55 59 1 0 0 0 56 60 2 0 0 0 57 61 1 0 0 0 59 62 1 0 0 0 61 63 2 0 0 0 62 64 1 0 0 0 63 65 1 0 0 0 64 46 1 0 0 0 65 66 1 0 0 0 56 58 1 0 0 0 64 67 1 0 0 0 M END > CHEBI:80454 > 3-Hydroxy-OPC6-CoA > 2 > C37H60N7O19P3S > 1031.89400 > 1031.28775 > 0 > CC\C=C/C[C@H]1[C@@H](CCCC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)CCC1=O > InChI=1S/C37H60N7O19P3S/c1-4-5-6-10-24-22(11-12-25(24)46)8-7-9-23(45)17-28(48)67-16-15-39-27(47)13-14-40-35(51)32(50)37(2,3)19-60-66(57,58)63-65(55,56)59-18-26-31(62-64(52,53)54)30(49)36(61-26)44-21-43-29-33(38)41-20-42-34(29)44/h5-6,20-24,26,30-32,36,45,49-50H,4,7-19H2,1-3H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/b6-5-/t22-,23?,24-,26+,30+,31+,32?,36+/m0/s1 > OMDQVIUYDJAWHX-YILSYMQESA-N > C16333 $$$$