Ketcher 11051515022D 1 1.00000 0.00000 0 34 35 0 1 0 999 V2000 8.7170 -10.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7170 -11.2307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9691 -9.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9691 -11.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2213 -10.3672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2213 -11.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4648 -9.9354 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.4647 -9.0719 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9691 -9.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7169 -8.6402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2124 -8.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9405 -7.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7167 -7.7768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4645 -7.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2201 -8.6454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4673 -6.4814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4711 -11.6728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6117 -11.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6117 -12.5363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0799 -8.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6937 -9.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6937 -10.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4427 -10.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4478 -11.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1880 -10.1027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1918 -9.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9409 -8.8015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9692 -7.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9693 -6.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2213 -7.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2216 -6.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9692 -8.2188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4009 -12.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5374 -12.4102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 4 1 0 0 0 6 5 1 0 0 0 7 1 1 0 0 0 3 1 1 1 0 0 8 7 1 0 0 0 9 3 1 0 0 0 10 9 1 0 0 0 11 8 1 0 0 0 13 10 1 0 0 0 14 12 1 0 0 0 14 13 1 0 0 0 9 15 2 0 0 0 14 16 1 1 0 0 6 17 2 0 0 0 2 18 1 0 0 0 18 19 2 0 0 0 11 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 23 22 1 1 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 12 26 1 0 0 0 18 24 1 0 0 0 13 28 1 0 0 0 28 29 1 0 0 0 28 30 1 1 0 0 29 31 1 0 0 0 13 32 1 1 0 0 33 4 1 0 0 0 4 34 1 1 0 0 M END > CHEBI:90235 > spiruchostatin B > A spiruchostatin with molecular formula C21H33N3O6S2 originally isolated from a Pseudomonas culture broth. > 3 > (-)-spiruchostatin B > (1S,5S,6R,9S,15E,20R)-6-[(2S)-butan-2-yl]-5-hydroxy-20-methyl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone > C21H33N3O6S2 > 487.636 > 487.18108 > 0 > C1SSCCC=C[C@@H]2CC(N[C@@](C(N[C@H]1C(N[C@@]([C@H](CC(O2)=O)O)([C@H](CC)C)[H])=O)=O)(C)[H])=O > InChI=1S/C21H33N3O6S2/c1-4-12(2)19-16(25)10-18(27)30-14-7-5-6-8-31-32-11-15(21(29)24-19)23-20(28)13(3)22-17(26)9-14/h5,7,12-16,19,25H,4,6,8-11H2,1-3H3,(H,22,26)(H,23,28)(H,24,29)/b7-5+/t12-,13+,14+,15+,16-,19+/m0/s1 > MJHZJODQLYCXHE-WXZCCWHXSA-N > 18598407 > 18368162; 19333864; 19760730; 21445425; 22211246; 25078973 $$$$