Mrv1652306242106123D 57 61 0 0 0 0 999 V2000 2.2617 2.7069 -2.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8124 1.6518 -2.0853 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0304 0.1445 -1.1669 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0218 -0.7217 -1.8673 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2941 -0.3753 -1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4403 -0.5082 -1.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7165 -0.2403 -1.2940 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0319 -0.0701 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2539 0.5193 0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9054 1.1165 0.7088 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5335 1.6872 1.9242 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9668 0.0669 0.2390 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5902 0.4160 0.1601 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6335 0.9510 1.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9334 1.8828 1.8600 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7528 0.3886 1.1818 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0460 1.6063 1.0873 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1739 2.4518 -0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8541 -0.2986 2.5382 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8413 -1.3612 2.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5938 -1.9786 3.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5570 -2.9989 3.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0529 -3.4849 1.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9384 -2.8621 0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2753 -1.5376 0.3512 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4607 -1.2063 -0.9814 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2711 -0.1354 -1.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5269 0.2923 -2.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8304 0.5232 -0.4242 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 -1.6339 0.8207 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9593 -0.6916 0.2277 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2707 -0.6031 -1.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 -1.1752 -2.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1645 3.4084 -3.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1564 2.0542 -2.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4020 3.2920 -1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1425 -0.4359 -2.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8016 -1.7913 -1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4535 -0.8566 -2.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0077 -0.4663 0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6813 0.5466 1.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9613 1.9479 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 2.5979 2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1508 -0.8616 0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1133 3.0433 -0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3389 3.1820 -0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0834 1.7489 -1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1409 -0.7138 2.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2179 0.4343 3.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4151 -1.6182 4.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5573 -4.4365 1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3703 -3.3591 -0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8521 -0.8218 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6414 0.3873 -2.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1065 -0.4309 -3.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0919 1.3196 -2.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5476 -2.6928 0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 1 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 25 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 13 3 1 0 0 0 0 31 16 1 0 0 0 0 32 3 1 0 0 0 0 12 5 1 0 0 0 0 30 20 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 6 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 6 0 0 0 11 43 1 0 0 0 0 12 44 1 1 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 21 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 1 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 30 57 1 1 0 0 0 M END > NP0008678 > NP-MRD > [H]O[C@@]1([H])C([H])=C([H])OC([H])=C2C([H])([H])[C@]3(SC([H])([H])[H])N(C(=O)[C@@]4(SC([H])([H])[H])N(C3=O)[C@@]3([H])C(=C([H])OC([H])=C([H])[C@]3([H])OC(=O)C([H])([H])[H])C4([H])[H])[C@]12[H] > InChI=1S/C22H24N2O7S2/c1-12(25)31-16-5-7-30-11-14-9-22(33-3)19(27)23-17-13(10-29-6-4-15(17)26)8-21(23,32-2)20(28)24(22)18(14)16/h4-7,10-11,15-18,26H,8-9H2,1-3H3/t15-,16-,17-,18-,21+,22+/m0/s1 > FKTWUGWPZKJARC-NEEVBFIGSA-N > C22H24N2O7S2 > 492.56 > 492.102493469 > 6 > 57 > 47.65159256338619 > 1 > 1 > 0 > 0 > (1R,4S,5S,12R,15S,16S)-16-hydroxy-1,12-bis(methylsulfanyl)-2,13-dioxo-8,19-dioxa-3,14-diazapentacyclo[12.8.0.0^{3,12}.0^{4,10}.0^{15,21}]docosa-6,9,17,20-tetraen-5-yl acetate > 0.85 > 0.5951575423333341 > -3.08 > 0 > 5 > 0 > 14.033524346205986 > -3.2215364509695013 > 105.61 > 122.81169999999996 > 4 > 1 > 4.08e-01 g/l > (1R,4S,5S,12R,15S,16S)-16-hydroxy-1,12-bis(methylsulfanyl)-2,13-dioxo-8,19-dioxa-3,14-diazapentacyclo[12.8.0.0^{3,12}.0^{4,10}.0^{15,21}]docosa-6,9,17,20-tetraen-5-yl acetate > 0 > NP0008678 > Alternarosin A $$$$