Ketcher 10031813312D 1 1.00000 0.00000 0 62 65 0 1 0 999 V2000 3.2315 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4232 2.1080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9228 0.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6149 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9237 0.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5100 -0.2377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9376 -3.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0381 -3.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8029 -3.8724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6681 -3.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5333 -3.8724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7685 -1.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6681 -2.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7685 -0.8752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4989 -0.8752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6338 -0.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9033 0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2681 1.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7685 1.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2690 1.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6338 0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4991 1.1231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0381 1.1231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0399 1.1231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0418 1.1231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0390 2.1222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0390 0.1240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0409 2.1222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0409 0.1240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0390 1.1231 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0409 1.1231 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.6647 1.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3363 -0.2377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3373 -1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3354 -1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3363 -1.2368 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.3363 -2.2359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1816 1.8295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9242 1.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5880 2.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7894 1.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9242 0.1619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5817 2.6378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6546 1.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7895 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6546 0.1620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5198 1.6607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0298 -4.8715 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2992 -4.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1645 -5.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1645 -6.3702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4341 -5.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5688 -4.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2965 -5.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1617 -4.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2965 -3.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5688 -3.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1617 -3.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0269 -3.3729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0269 -5.3711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8921 -4.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4341 -3.3729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 1 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 3 6 1 6 0 0 4 32 1 1 0 0 5 4 1 0 0 0 5 33 1 6 0 0 13 10 1 0 0 0 10 9 1 0 0 0 9 7 1 0 0 0 7 8 1 0 0 0 10 11 2 0 0 0 12 14 1 0 0 0 16 14 1 0 0 0 13 12 1 0 0 0 16 15 2 0 0 0 16 21 1 0 0 0 21 19 1 0 0 0 19 17 1 0 0 0 17 23 1 0 0 0 19 18 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 23 30 1 0 0 0 30 24 1 0 0 0 24 31 1 0 0 0 31 25 1 0 0 0 30 26 2 0 0 0 30 27 1 0 0 0 31 28 2 0 0 0 31 29 1 0 0 0 32 25 1 0 0 0 33 36 1 0 0 0 36 34 1 0 0 0 36 35 1 0 0 0 36 37 2 0 0 0 39 38 1 0 0 0 40 38 1 0 0 0 41 39 2 0 0 0 42 39 1 0 0 0 43 40 2 0 0 0 44 41 1 0 0 0 43 41 1 0 0 0 45 42 2 0 0 0 46 44 2 0 0 0 47 44 1 0 0 0 46 45 1 0 0 0 8 48 1 0 0 0 50 51 2 0 0 0 50 49 1 0 0 0 49 52 2 0 0 0 52 53 1 0 0 0 55 58 1 0 0 0 57 53 2 0 0 0 54 55 2 0 0 0 53 54 1 0 0 0 56 57 1 0 0 0 56 58 2 0 0 0 58 59 1 0 0 0 55 60 1 0 0 0 60 61 1 0 0 0 57 62 1 0 0 0 48 50 1 0 0 0 M CHG 4 27 -1 29 -1 34 -1 35 -1 M END > CHEBI:142390 > trans-6-hydroxyferuloyl-CoA(4-) > 2 > (E)-6-hydroxyferuloyl-CoA > C31H40N7O20P3S > 955.670 > 955.12836 > -4 > [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C(C(NCCC(NCCSC(=O)/C=C/C4=C(C=C(C(=C4)OC)O)O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O > InChI=1S/C31H44N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)5-4-16-10-19(53-3)18(40)11-17(16)39)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10-11,14-15,20,24-26,30,39-40,43-44H,6-9,12-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-4/b5-4+/t20-,24-,25-,26?,30-/m1/s1 > NWKKCROQKYNXQZ-GLMZNTAHSA-J > 18547395; 25993561 $$$$