CDK 1030232200 29 33 0 0 0 0 0 0 0 0999 V2000 0.8980 -1.5844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6054 -1.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2599 -1.6621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4682 -0.3355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6766 -2.2454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0779 -1.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4735 -2.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0202 0.2775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5801 -0.8998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4970 1.2409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8271 0.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6077 0.9920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8008 0.8205 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4724 -0.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3770 -1.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0336 1.9598 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9134 1.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.5672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3555 1.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2150 1.8666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1938 0.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0173 2.5280 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5548 2.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6279 1.6820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6244 2.5329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1935 3.2278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3840 3.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 4 2 1 6 0 0 0 3 5 1 6 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 8 4 1 0 0 0 0 9 4 1 0 0 0 0 10 6 1 0 0 0 0 8 11 1 1 0 0 0 8 12 1 0 0 0 0 13 8 1 0 0 0 0 9 14 1 1 0 0 0 15 9 1 1 0 0 0 10 16 1 0 0 0 0 10 17 1 1 0 0 0 18 11 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 6 0 0 0 13 21 1 0 0 0 0 22 15 1 0 0 0 0 16 23 1 0 0 0 0 24 18 1 0 0 0 0 18 25 1 1 0 0 0 19 26 2 0 0 0 0 22 27 1 6 0 0 0 24 28 1 1 0 0 0 24 29 1 0 0 0 0 12 16 2 3 0 0 0 13 15 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 21 24 1 0 0 0 0 M END > CHEBI:207169 > Abybetaomicin S > 2 > (1R,2S,3S,4S,5R,7S,9S,14S,16R,18R)-2,4,7,10,16-pentahydroxy-1,7,9,16-tetramethyl-13,17-dioxapentacyclo[9.5.2.03,14.05,18.014,18]octadec-10-ene-6,12-dione > C20H26O9 > 410.419 > 410.15768 > 0 > O=C1[C@@](O)(C[C@@H](C(O)=C2[C@@]34[C@H]1[C@@H](O)[C@H]5[C@H](O)[C@@](O3)([C@@](O)(C)C[C@@]45OC2=O)C)C)C > InChI=1S/C20H26O9/c1-7-5-16(2,26)13(23)9-12(22)8-14(24)18(4)17(3,27)6-19(8)20(9,29-18)10(11(7)21)15(25)28-19/h7-9,12,14,21-22,24,26-27H,5-6H2,1-4H3/t7-,8-,9-,12-,14-,16-,17+,18+,19-,20+/m0/s1 > NAYVDWJFVXWOFH-YWNJRVHOSA-N $$$$