CDK 1030232201 36 40 0 0 0 0 0 0 0 0999 V2000 7.2989 -0.2370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7469 -0.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0018 -1.6347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9400 -0.6786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4498 -2.2478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7555 -1.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4920 -0.0655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3879 -1.2917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6850 0.1060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6428 -2.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8623 -2.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6693 -2.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5809 -1.1201 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2370 0.7191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8780 0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0908 -2.6894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3260 -0.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0289 -1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4655 0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2219 -1.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6585 0.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7205 1.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8556 -0.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9716 -0.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6699 -2.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1065 1.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1684 2.3897 0.0000 C 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 3.3615 2.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8095 2.8313 0.0000 O 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 1.4289 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0025 2.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 O 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 4 2 1 0 0 0 0 5 3 1 1 0 0 0 3 6 1 0 0 0 0 4 7 1 6 0 0 0 4 8 1 0 0 0 0 9 4 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 13 8 1 0 0 0 0 9 14 1 6 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 13 17 1 0 0 0 0 13 18 1 1 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 2 0 0 0 0 24 29 1 0 0 0 0 27 30 2 0 0 0 0 29 31 2 3 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 15 17 2 0 0 0 0 20 22 1 0 0 0 0 28 30 1 0 0 0 0 M END > CHEBI:210680 > 25-hydroxyfumitremorgin B > 2 > (1R,2S,12S,15S)-1,2-dihydroxy-10-(4-hydroxy-3-methylbut-2-enyl)-7-methoxy-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione > C27H33N3O6 > 495.576 > 495.23694 > 0 > O=C1N2[C@H](C(=O)N3[C@@]1(O)[C@@H](O)C=4C5=C(C=C(OC)C=C5)N(C4[C@@H]3C=C(C)C)CC=C(CO)C)CCC2 > InChI=1S/C27H33N3O6/c1-15(2)12-21-23-22(18-8-7-17(36-4)13-20(18)28(23)11-9-16(3)14-31)24(32)27(35)26(34)29-10-5-6-19(29)25(33)30(21)27/h7-9,12-13,19,21,24,31-32,35H,5-6,10-11,14H2,1-4H3/t19-,21-,24-,27+/m0/s1 > FIICBVXELZPDTN-MWGWWEMPSA-N $$$$