CDK 1029232200 37 38 0 0 0 0 0 0 0 0999 V2000 4.4498 -2.7135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4953 -1.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6902 -1.7094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3152 -1.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9066 -1.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6673 -2.5451 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 2.1434 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6527 -0.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0252 -0.1355 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 2.1509 0.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1386 0.6816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7144 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3972 1.7441 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9632 0.7043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9804 1.4913 0.0000 C 0 0 1 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 2.8858 2.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6611 2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3558 1.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7530 1.7806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5679 2.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5638 2.8790 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8035 2.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1097 2.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2116 3.6251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3577 3.1035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1814 3.0580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3894 3.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2669 3.9235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4919 3.8224 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 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 18 14 1 0 0 0 0 15 19 1 0 0 0 0 20 16 1 0 0 0 0 18 21 1 1 0 0 0 22 18 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 1 0 0 0 21 26 1 0 0 0 0 22 27 1 6 0 0 0 22 28 1 0 0 0 0 29 24 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 32 1 6 0 0 0 33 29 1 0 0 0 0 34 30 1 0 0 0 0 32 35 1 0 0 0 0 33 36 1 6 0 0 0 34 37 1 1 0 0 0 13 15 1 0 0 0 0 33 34 1 0 0 0 0 M END > CHEBI:202303 > 4,5-dihydro-7-O-descarbamoyl-7-hydroxygeldanamycin > 2 > (4E,8S,9S,10E,12S,13R,14S,16R)-9,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraene-3,20,22-trione > C28H41NO8 > 519.635 > 519.28322 > 0 > O=C1NC=2C(=O)C(=C(OC)C(C2)=O)C[C@H](C[C@H](OC)[C@H](O)[C@H](C=C([C@@H]([C@H](CCC=C1C)OC)O)C)C)C > InChI=1S/C28H41NO8/c1-15-11-19-26(33)20(14-21(30)27(19)37-7)29-28(34)16(2)9-8-10-22(35-5)24(31)17(3)13-18(4)25(32)23(12-15)36-6/h9,13-15,18,22-25,31-32H,8,10-12H2,1-7H3,(H,29,34)/b16-9+,17-13+/t15-,18+,22+,23+,24+,25-/m1/s1 > STJZXLRSQNVEGC-XWNKJCCHSA-N $$$$