Ketcher 03011808262D 1 1.00000 0.00000 0 27 30 0 1 0 999 V2000 12.3054 -6.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3054 -5.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0523 -4.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8844 -7.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5455 -6.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7706 -6.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7706 -5.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5154 -4.9414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7706 -4.5992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7706 -7.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2161 -7.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7736 -8.0218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8423 -5.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8423 -6.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5483 -6.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2502 -6.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5483 -7.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3054 -4.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6445 -4.0869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0316 -4.0391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8302 -8.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2093 -8.8787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6715 -8.4967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9360 -6.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9360 -5.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4202 -5.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6624 -4.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 6 0 0 5 4 1 6 0 0 1 5 1 0 0 0 5 6 1 0 0 0 8 7 1 0 0 0 2 8 1 0 0 0 7 9 1 6 0 0 6 10 1 1 0 0 5 11 1 0 0 0 11 12 2 0 0 0 3 13 1 0 0 0 14 13 2 0 0 0 1 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 2 18 1 1 0 0 18 19 1 0 0 0 3 20 1 0 0 0 1 21 1 1 0 0 21 22 1 0 0 0 21 23 2 0 0 0 24 6 1 0 0 0 6 7 1 0 0 0 7 25 1 0 0 0 25 26 1 0 0 0 24 26 1 0 0 0 25 27 1 1 0 0 M CHG 1 22 -1 M END > CHEBI:140232 > sordaricin(1-) > A 3-oxo monocarboxylic acid anion that is the conjugate base of sordaricin, arising from deprotonation of the carboxy group; major species at pH 7.3. > 3 > sordaricin > (1R,3aR,4S,4aR,7R,7aR,8aS)-4-formyl-8a-(hydroxymethyl)-7-methyl-3-(propan-2-yl)-4,4a,5,6,7,7a,8,8a-octahydro-1,4-methano-s-indacene-3a(1H)-carboxylate > C20H27O4 > 331.427 > 331.19148 > -1 > [C@@]12([C@]3([C@](C[C@@]1([C@]4([H])CC[C@H]([C@]4(C3)[H])C)C=O)(C=C2C(C)C)[H])CO)C([O-])=O > InChI=1S/C20H28O4/c1-11(2)16-6-13-7-19(10-22)15-5-4-12(3)14(15)8-18(13,9-21)20(16,19)17(23)24/h6,10-15,21H,4-5,7-9H2,1-3H3,(H,23,24)/p-1/t12-,13+,14-,15-,18+,19+,20-/m1/s1 > QIMCUSGGYZHVEF-VULLPXFTSA-M > CPD-20460 > 12565963; 27072286 $$$$