Mrv1652310011600522D 66 68 0 0 1 0 999 V2000 -4.5710 9.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5900 12.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4150 11.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5710 10.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2855 10.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2855 11.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9999 12.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7144 11.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4289 12.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4302 11.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1447 12.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2868 12.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5723 11.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.0038 12.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.1914 10.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7170 12.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.5541 14.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.3965 11.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.8045 11.3508 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -21.7183 12.1713 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.7157 12.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1434 11.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.0640 12.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.6115 11.1793 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.2881 11.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.6160 13.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.2570 12.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5736 12.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.0240 11.8938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -16.0025 12.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.4230 12.9645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.0012 11.7588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.8591 11.7588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -25.3611 13.9207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -24.0021 13.4791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -25.1502 11.7025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -23.8445 11.9800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.7157 12.9963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1434 10.9338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -22.9471 10.4256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.2881 10.9338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.5736 12.9963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -22.1699 10.1634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.5560 9.8203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.5345 9.1849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.9874 13.2983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.1624 11.8693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.7334 13.2983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.5584 11.8693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.2894 12.1713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.4315 12.1713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -22.4720 12.5069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.8604 12.9963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.3630 9.9918 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -19.5749 12.5838 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -18.1459 12.5838 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -8.8578 12.1713 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5710 12.1713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9999 12.9963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7144 10.9338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4289 12.9963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -21.0343 11.6465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -21.7615 12.9952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -23.4354 11.1361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2881 12.5838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -23.3197 12.6640 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 2 0 0 0 0 8 7 1 0 0 0 0 9 8 2 0 0 0 0 11 10 1 0 0 0 0 13 12 1 0 0 0 0 19 15 1 1 0 0 0 20 14 1 6 0 0 0 20 19 1 0 0 0 0 21 10 1 0 0 0 0 22 9 1 0 0 0 0 24 19 1 0 0 0 0 26 23 2 0 0 0 0 27 23 1 0 0 0 0 28 25 1 0 0 0 0 29 24 1 0 0 0 0 30 2 1 0 0 0 0 30 3 1 0 0 0 0 30 16 1 0 0 0 0 30 25 1 0 0 0 0 31 26 1 0 0 0 0 32 12 1 4 0 0 0 32 21 2 0 0 0 0 33 11 1 4 0 0 0 33 28 2 0 0 0 0 34 17 2 0 0 0 0 34 26 1 0 0 0 0 35 17 1 0 0 0 0 35 27 2 0 0 0 0 36 18 2 0 0 0 0 36 23 1 0 0 0 0 37 18 1 0 0 0 0 37 27 1 0 0 0 0 29 37 1 1 0 0 0 38 21 1 0 0 0 0 39 22 2 0 0 0 0 24 40 1 1 0 0 0 41 25 1 0 0 0 0 42 28 1 0 0 0 0 50 14 1 0 0 0 0 51 16 1 0 0 0 0 52 20 1 0 0 0 0 52 29 1 0 0 0 0 54 15 1 0 0 0 0 54 43 1 0 0 0 0 54 44 1 0 0 0 0 54 45 2 0 0 0 0 55 46 1 0 0 0 0 55 47 2 0 0 0 0 55 50 1 0 0 0 0 55 53 1 0 0 0 0 56 48 1 0 0 0 0 56 49 2 0 0 0 0 56 51 1 0 0 0 0 56 53 1 0 0 0 0 57 13 1 0 0 0 0 57 22 1 0 0 0 0 58 6 1 0 0 0 0 59 7 1 0 0 0 0 60 8 1 0 0 0 0 61 9 1 0 0 0 0 19 62 1 6 0 0 0 20 63 1 1 0 0 0 24 64 1 6 0 0 0 65 25 1 0 0 0 0 29 66 1 6 0 0 0 M END > BMDB0002185 > bmdb > [H]\C(CCC)=C(/[H])\C(\[H])=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])CP(O)(O)=O > InChI=1S/C30H48N7O16P3S/c1-4-5-6-7-8-9-22(39)57-13-12-32-21(38)10-11-33-28(42)25(41)30(2,3)16-51-56(48,49)53-55(46,47)50-14-20-19(15-54(43,44)45)24(40)29(52-20)37-18-36-23-26(31)34-17-35-27(23)37/h6-9,17-20,24-25,29,40-41H,4-5,10-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/b7-6-,9-8+/t19-,20-,24-,25?,29+/m1/s1 > YHRBHCTXYJGORE-DSRLYFPNSA-N > C30H48N7O16P3S > 887.73 > 887.209110662 > 19 > 105 > 81.7102149926853 > 0 > 9 > 0 > 0 > 4-({[({[(2S,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonomethyl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2E,4Z)-octa-2,4-dienoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid > 0.68 > -1.5577591041382906 > -2.28 > 1 > 3 > -3 > 2.106026782161988 > 1.5258847525756365 > 4.169181679643759 > 361.38000000000005 > 206.14800000000008 > 24 > 0 > 4.67e+00 g/l > 3-trans,5-cis-octadienoyl-coa > 0 > BMDB0002185 > 3-trans,5-cis-Octadienoyl-CoA > S-[(3E,5Z)-3,5-octadienoate; S-[(3E,5Z)-3,5-octadienoate CoA; S-[(3E,5Z)-3,5-octadienoate Coenzyme A; S-[(3E,5Z)-3,5-octadienoic acid $$$$