Marvin 03201211432D 48 54 0 0 1 0 999 V2000 21.9462 -7.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2064 -6.6364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5428 -6.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8837 -6.6364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1351 -7.4097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.5426 -8.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8030 -7.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1393 -7.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4802 -7.6441 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.7317 -8.4173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.2512 -8.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5052 -7.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2523 -9.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5524 -9.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8138 -9.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0400 -8.2539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.0336 -9.0480 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.7250 -8.6521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5413 -5.3027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6440 -7.3836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6631 -6.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9222 -6.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9144 -5.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1745 -4.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4438 -5.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4514 -6.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1915 -6.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3946 -6.1011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6461 -4.8340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7199 -6.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7422 -7.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1587 -7.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4684 -7.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4907 -8.6794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9800 -6.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2324 -9.1047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2344 -9.9425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.5209 -10.3566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.5229 -11.1816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.2383 -11.5925 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.9518 -11.1783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.9498 -10.3532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8036 -9.9448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0918 -10.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2403 -12.4174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8076 -11.5969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6661 -11.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7762 -9.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 12 7 1 0 0 0 0 23 24 1 0 0 0 0 17 13 1 0 0 0 0 24 25 2 0 0 0 0 13 14 3 0 0 0 0 25 26 1 0 0 0 0 6 15 2 0 0 0 0 26 27 2 0 0 0 0 15 14 1 0 0 0 0 21 28 2 0 0 0 0 6 7 1 0 0 0 0 23 29 1 0 0 0 0 7 8 2 0 0 0 0 26 30 1 0 0 0 0 8 9 1 0 0 0 0 30 31 2 0 0 0 0 10 6 1 0 0 0 0 27 32 1 0 0 0 0 9 10 1 0 0 0 0 32 33 2 0 0 0 0 31 33 1 0 0 0 0 5 1 1 0 0 0 0 33 34 1 0 0 0 0 5 4 1 6 0 0 0 30 35 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 6 0 0 0 17 18 1 6 0 0 0 16 5 1 0 0 0 0 1 2 1 0 0 0 0 3 19 2 0 0 0 0 2 3 1 0 0 0 0 9 20 1 6 0 0 0 3 4 1 0 0 0 0 20 21 1 0 0 0 0 16 11 1 0 0 0 0 21 22 1 0 0 0 0 11 12 3 0 0 0 0 10 36 1 1 0 0 0 37 36 1 1 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 37 42 1 0 0 0 0 38 43 1 1 0 0 0 43 44 1 0 0 0 0 40 45 1 6 0 0 0 39 46 1 6 0 0 0 41 47 1 6 0 0 0 34 48 1 0 0 0 0 M END > CHEBI:29655 > neocarzinostatin chromophore > A naphthoate ester obtained by formal condensation of the carboxy group of 2-hydroxy-7-methoxy-5-methyl-1-naphthoic acid with the 5-hydroxy group of (1aS,5R,6R,6aE,9aR)-5-hydroxy-1a-[(4R)-2-oxo-1,3-dioxolan-4-yl]-2,3,8,9-tetradehydro-1a,5,6,9a-tetrahydrocyclopenta[5,6]cyclonona[1,2-b]oxiren-6-yl 2,6-dideoxy-2-(methylamino)-α-D-galactopyranoside. The chromophoric part of neocarzinostatin, it is tightly and non-covelently bound to a 113-membered apoprotein, which serves to protect it and release it to the target DNA. > 3 > CHEBI:41563 > Neocarzinostatin chromophore; Ncs-chrom > (1aS,5R,6R,6aE,9aR)-6-{[2,6-dideoxy-2-(methylamino)-alpha-D-galactopyranosyl]oxy}-1a-[(4R)-2-oxo-1,3-dioxolan-4-yl]-2,3,8,9-tetradehydro-1a,5,6,9a-tetrahydrocyclopenta[5,6]cyclonona[1,2-b]oxiren-5-yl 2-hydroxy-7-methoxy-5-methyl-1-naphthoate > C35H33NO12 > 659.63600 > 659.20028 > 0 > CN[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]1O[C@H]1[C@H](OC(=O)c2c(O)ccc3c(C)cc(OC)cc23)C=C2C#C[C@@]3(O[C@@H]3C#C/C=C1\2)[C@H]1COC(=O)O1 > InChI=1S/C35H33NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h6,8-9,12-14,17,24-26,28-31,33,36-39H,15H2,1-4H3/b21-6+/t17-,24-,25-,26-,28-,29+,30-,31-,33-,35+/m1/s1 > QZGIWPZCWHMVQL-UIYAJPBUSA-N > 81604-85-5 > 4224827 > 81604-85-5 > C12049 > CHR > Neocarzinostatin > 11735421; 11916399; 11955061; 16546380; 20336247; 20735485; 2524463; 2976601; 6220205; 6223633; 7582949; 7582957; 8362243; 8466903 $$$$