Ketcher 01281616292D 1 1.00000 0.00000 0 34 36 0 0 0 999 V2000 10.5971 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7302 -0.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8629 -0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8625 -1.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7295 -2.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5968 -1.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4636 -2.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7306 0.7651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9961 -0.2355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4643 -0.2367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9817 -2.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9813 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1365 -3.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1418 -4.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0003 -5.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8478 -4.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8483 -3.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7228 -5.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -6.2476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2709 -3.2416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2643 -5.2331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5933 -4.7476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3330 -1.7511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1346 -6.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1346 -7.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2693 -8.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4039 -7.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4039 -6.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2693 -6.2476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5386 -6.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2693 -9.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -8.2460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5386 -8.2460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5386 -5.2483 0.0000 O 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 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 2 8 1 1 0 0 3 9 1 6 0 0 1 10 1 6 0 0 4 11 1 6 0 0 12 11 1 1 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 12 17 1 0 0 0 16 18 1 6 0 0 15 19 1 1 0 0 13 20 1 1 0 0 14 21 1 6 0 0 18 22 1 0 0 0 7 23 1 0 0 0 24 19 1 1 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 24 29 1 0 0 0 28 30 1 1 0 0 26 31 1 1 0 0 25 32 1 6 0 0 27 33 1 6 0 0 30 34 1 0 0 0 M CHG 1 11 1 M END > CHEBI:90869 > validamycin A(1+) > An ammonium ion resulting from the protonation of the amino group of validamycin A. The major species at pH 7.3. > 3 > validamycin A > (1S,4R,5S,6S)-N-[(1S,2S,3R,4R,5R)-4-(beta-D-glucopyranosyloxy)-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-aminium > C20H36NO13 > 498.500 > 498.21812 > 1 > [C@@H]1([C@@H]([C@H]([C@H](C=C1CO)[NH2+][C@@H]2[C@@H]([C@H]([C@@H]([C@H](C2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O > InChI=1S/C20H35NO13/c22-3-6-1-8(12(26)15(29)11(6)25)21-9-2-7(4-23)19(17(31)13(9)27)34-20-18(32)16(30)14(28)10(5-24)33-20/h1,7-32H,2-5H2/p+1/t7-,8+,9+,10-,11-,12+,13+,14-,15+,16+,17-,18-,19-,20+/m1/s1 > JARYYMUOCXVXNK-CSLFJTBJSA-O > VALIDAMYCIN-A > 18943474; 20952185; 22036231; 22481376; 22521597; 23295203; 23340099; 25060680; 25102722; 25236210; 3269390; 3570986; 5549382; 6548220; 9242988; 9813313 $$$$