CDK 1030232201 32 31 0 0 0 0 0 0 0 0999 V2000 12.8608 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1462 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4318 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1462 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8608 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8608 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4318 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5753 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7173 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2897 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5753 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7173 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0029 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2883 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2883 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5738 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0029 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5738 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8594 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4304 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7159 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7159 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0014 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0014 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2870 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 14 13 1 1 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > CHEBI:210656 > Woodybactin A > 2 > 2-[2-[[(1S)-1-carboxy-5-[hydroxy(octanoyl)amino]pentyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid > C20H34N2O10 > 462.496 > 462.22135 > 0 > O=C(O)C(O)(CC(=O)O)CC(=O)N[C@H](C(=O)O)CCCCN(O)C(=O)CCCCCCC > InChI=1S/C20H34N2O10/c1-2-3-4-5-6-10-16(24)22(32)11-8-7-9-14(18(27)28)21-15(23)12-20(31,19(29)30)13-17(25)26/h14,31-32H,2-13H2,1H3,(H,21,23)(H,25,26)(H,27,28)(H,29,30)/t14-,20?/m0/s1 > DHUKDCFKLDMWTQ-PVCZSOGJSA-N $$$$