Marvin 12041215222D 44 47 0 0 1 0 999 V2000 10.2595 -3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2595 -3.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5411 -2.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9817 -2.6698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9855 -4.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5411 -4.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8265 -3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5373 -1.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7494 -3.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7152 -3.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9855 -5.1653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8265 -3.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1155 -2.6850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4184 -2.6736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4048 -3.0970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4048 -3.9289 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6825 -2.6850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6825 -4.3486 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1194 -4.3373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9718 -3.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9718 -3.9289 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6825 -5.1728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4803 -2.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1211 -3.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2572 -4.3373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3954 -5.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1102 -5.1760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3936 -6.4108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2536 -5.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4185 -4.3587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1331 -3.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8439 -4.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1331 -3.1261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8477 -5.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5509 -3.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5547 -5.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2656 -4.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2693 -5.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5547 -6.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9801 -5.5876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2693 -6.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2693 -7.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9801 -8.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5547 -8.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 9 14 2 0 0 0 0 15 13 1 1 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 6 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 6 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 1 0 0 0 7 12 1 0 0 0 0 9 10 1 0 0 0 0 20 21 1 0 0 0 0 27 26 2 0 0 0 0 28 26 1 0 0 0 0 22 26 1 0 0 0 0 25 29 1 0 0 0 0 10 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 1 0 0 0 0 32 35 2 0 0 0 0 34 36 2 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 37 38 2 0 0 0 0 M END > CHEBI:28368 > novobiocin > A coumarin-derived antibiotic obtained from Streptomyces niveus. > 3 > CHEBI:44505; CHEBI:7644; CHEBI:25597 > Novobiocin; N-{7-[(3-O-carbamoyl-6-deoxy-5-methyl-4-O-methyl-beta-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl}-4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamide > novobiocinum; novobiocine; novobiocina > C31H36N2O11 > 612.62430 > 612.23191 > 0 > CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C > InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1 > YJQPYGGHQPGBLI-KGSXXDOSSA-N > 303-81-1 > 1445842 > 303-81-1 > DB01051 > C05080 > C00002487 > LSM-5910 > NOV > 17132020; 18418407; 19282394; 19762445; 20325309; 21388139; 22897434; 26844397; 26926630; 27829510; 27914946; 28246042; 28316592; 9687383 $$$$