Marvin 01171317062D 73 79 0 0 0 0 999 V2000 -1.4894 0.3850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7730 0.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0567 0.3850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7730 1.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1675 0.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1687 -0.3459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4521 -0.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7336 -0.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7365 0.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4538 0.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8855 -0.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8840 0.8972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0166 -0.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2709 -5.6516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8280 -6.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 -6.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3841 -5.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0638 -4.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8893 -4.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9039 -0.7483 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9039 -1.5004 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2526 -1.8763 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2526 -0.3640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5973 -0.7483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6008 -1.5004 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0473 -1.8812 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7033 -1.5065 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7068 -0.7545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0543 -0.3689 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3547 -1.8864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6089 -2.2523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9080 -2.2565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2563 -2.6283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5222 -3.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0432 -3.9207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2528 -3.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0427 -2.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1176 -3.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -2.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2113 -0.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8663 -0.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2089 -1.5045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3626 -0.3781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0429 -1.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6308 -1.6926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6988 -2.2565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0095 -1.5124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3530 -2.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0027 -3.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8965 -3.2419 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5706 -4.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2372 -4.8273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5384 -3.7284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2480 0.3966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2429 1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8987 1.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5818 1.5328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7577 0.3630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5587 -0.3577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3343 -4.2231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1610 -4.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3507 0.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3495 0.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0662 -0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7845 0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 0.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0645 1.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6341 1.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6339 2.1383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8717 -3.5159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4840 -3.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0715 -3.2419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 29 3 1 6 0 0 0 10 5 1 0 0 0 0 5 6 1 0 0 0 0 5 12 2 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 43 13 1 0 0 0 0 13 47 2 0 0 0 0 19 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 51 18 1 0 0 0 0 19 61 1 0 0 0 0 20 21 1 0 0 0 0 20 60 1 1 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 6 0 0 0 21 32 1 0 0 0 0 22 25 1 0 0 0 0 22 33 1 1 0 0 0 24 23 1 0 0 0 0 23 59 1 6 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 24 54 1 1 0 0 0 25 26 1 0 0 0 0 25 31 1 1 0 0 0 26 37 1 0 0 0 0 26 44 1 6 0 0 0 26 27 1 0 0 0 0 27 46 1 6 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 28 43 1 6 0 0 0 28 29 1 0 0 0 0 30 48 1 0 0 0 0 32 31 1 0 0 0 0 32 38 1 0 0 0 0 32 39 1 1 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 52 38 1 0 0 0 0 38 71 1 6 0 0 0 60 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 61 50 1 0 0 0 0 51 52 1 0 0 0 0 51 53 2 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 2 0 0 0 0 59 69 1 0 0 0 0 61 62 1 6 0 0 0 63 64 2 0 0 0 0 68 63 1 0 0 0 0 63 69 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 69 70 2 0 0 0 0 50 72 1 1 0 0 0 50 73 1 6 0 0 0 M END > CHEBI:65839 > emarginatine B > A sesquiterpene alkaloid that is a macrolide incorporating a substituted dihydroagarofuran and a pyrindine ring. Isolated from Maytenus emarginata, it exhibits cytotoxicity against human KB cells. > 3 > (8beta)-8-(acetyloxy)-9-O-benzoyl-2-O-9-O-dideacetyl-8-deoxo-2-O-[(1,6-dihydro-1-methyl-6-oxo-3-pyridinyl)carbony]levonine > C48H52N2O19 > 960.92850 > 960.31643 > 0 > [H]C1OC(=O)c2cccnc2[C@H](C)[C@]([H])(C)C(=O)O[C@@]2([H])[C@H](OC(=O)c3ccc(=O)n(C)c3)[C@H](OC(C)=O)[C@]3(COC(C)=O)[C@H](OC(=O)c4ccccc4)[C@@H](OC(C)=O)[C@]4([H])[C@@H](OC(C)=O)[C@]3(O[C@@]14C)[C@@]2(C)O > InChI=1S/C48H52N2O19/c1-23-24(2)41(56)67-38-36(66-43(58)30-17-18-32(55)50(9)20-30)40(65-28(6)54)47(22-61-25(3)51)39(68-42(57)29-14-11-10-12-15-29)35(63-26(4)52)33-37(64-27(5)53)48(47,46(38,8)60)69-45(33,7)21-62-44(59)31-16-13-19-49-34(23)31/h10-20,23-24,33,35-40,60H,21-22H2,1-9H3/t23-,24+,33-,35+,36+,37-,38+,39-,40+,45+,46+,47+,48+/m1/s1 > OIYGAGDGUHYHMX-WFSDONNESA-N > 128718-53-6 > 6681172 > 128718-53-6 > 2380715 $$$$