Ketcher 12132117302D 1 1.00000 0.00000 0 61 64 0 0 0 999 V2000 32.9050 -4.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0968 -3.6105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5964 -5.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2885 -4.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5973 -5.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1836 -5.9562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7359 -9.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6355 -9.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8707 -9.5909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.0055 -9.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1403 -9.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9051 -7.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0055 -8.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9051 -6.5937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1747 -6.5937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0398 -6.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7703 -5.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4055 -3.7303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9051 -4.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4046 -3.7303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0398 -5.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1745 -4.5954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6355 -4.5954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6336 -4.5954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.6318 -4.5954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6346 -3.5963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6346 -5.5945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6327 -3.5963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6327 -5.5945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6346 -4.5954 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 28.6327 -4.5954 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 30.3383 -3.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0099 -5.9562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0109 -6.9553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0090 -6.9553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0099 -6.9553 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 31.0099 -7.9544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.8552 -3.8890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.5978 -4.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2616 -2.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4629 -4.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5978 -5.5566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.2553 -3.0807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.3282 -4.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4631 -6.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3282 -5.5565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.1934 -4.0578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5008 -9.0914 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 27.3660 -10.5900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3660 -9.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0964 -9.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9617 -9.0914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2312 -9.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2312 -8.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3660 -7.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5008 -6.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6355 -6.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6355 -7.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5008 -8.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3660 -6.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0964 -10.5909 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 9 7 1 0 0 0 7 8 1 0 0 0 8 48 1 0 0 0 10 9 1 0 0 0 13 10 1 0 0 0 10 11 2 0 0 0 12 14 1 0 0 0 13 12 1 0 0 0 16 14 1 0 0 0 16 15 2 0 0 0 16 21 1 0 0 0 19 17 1 0 0 0 17 23 1 0 0 0 19 18 1 0 0 0 21 19 1 0 0 0 19 20 1 0 0 0 21 22 1 6 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 32 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 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 48 50 1 0 0 0 50 49 2 0 0 0 50 53 1 0 0 0 53 51 1 0 0 0 51 52 1 0 0 0 53 54 1 0 0 0 54 55 1 0 0 0 59 55 2 0 0 0 55 60 1 0 0 0 56 57 1 0 0 0 56 60 2 0 0 0 57 58 2 0 0 0 58 59 1 0 0 0 51 61 2 0 0 0 M CHG 5 27 -1 29 -1 34 -1 35 -1 52 -1 M END > CHEBI:188360 > benzylmalonyl-CoA(5-) > 2 > benzylmalonyl-CoA > C31H39N7O19P3S > 938.670 > 938.12617 > -5 > [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C(C([O-])=O)CC4=CC=CC=C4)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O > InChI=1S/C31H44N7O19P3S/c1-31(2,24(41)27(42)34-9-8-20(39)33-10-11-61-30(45)18(29(43)44)12-17-6-4-3-5-7-17)14-54-60(51,52)57-59(49,50)53-13-19-23(56-58(46,47)48)22(40)28(55-19)38-16-37-21-25(32)35-15-36-26(21)38/h3-7,15-16,18-19,22-24,28,40-41H,8-14H2,1-2H3,(H,33,39)(H,34,42)(H,43,44)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-5/t18?,19-,22-,23-,24+,28-/m1/s1 > DRQIVITWDNJGHP-LNSOOWQSSA-I > 34059946 $$$$