Marvin 01100813032D 77 84 0 0 0 0 999 V2000 15.2984 1.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0129 1.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0129 0.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7273 1.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4418 1.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4418 0.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1562 1.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1562 0.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1562 -0.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7273 0.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7273 -0.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2984 0.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2984 -0.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5840 1.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5840 0.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8696 0.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2996 1.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2996 0.7272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4429 1.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0140 1.9646 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.0140 2.7896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7284 1.5522 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.7284 0.7272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8706 1.5522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.8706 2.3771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8696 1.9646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1551 1.5522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1551 0.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4406 1.9646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7262 1.5522 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0118 1.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4406 0.3146 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7262 0.7271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0118 0.3146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4406 -0.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7262 -0.9229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7262 -1.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2973 -0.9229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5829 -0.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0118 -2.1603 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0118 -2.9853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2973 -1.7478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5829 -2.1603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0118 -0.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2995 -0.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5851 -0.5104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.8706 -0.9229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8706 -1.7479 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.1561 -2.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2995 -1.7479 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.5850 -2.1604 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.5850 -2.9853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0139 -2.1605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0139 -2.9855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.7283 -3.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2994 -3.3979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2994 -4.2229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.5849 -4.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7283 -4.2229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.0138 -4.6354 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.0138 -5.4604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4427 -4.6354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4427 -5.4604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.1572 -5.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7282 -5.8729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7282 -6.6978 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.0137 -7.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5695 -7.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4427 -7.1104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.4427 -7.9354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1571 -6.6980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.9820 -6.6980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5851 1.9646 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.5851 2.7896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8706 3.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8706 0.7271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.5851 0.3146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 1 2 1 0 0 0 0 4 2 2 0 0 0 0 3 2 1 0 0 0 0 12 3 1 0 0 0 0 3 10 2 0 0 0 0 4 5 1 0 0 0 0 7 5 1 0 0 0 0 6 5 2 0 0 0 0 10 6 1 0 0 0 0 6 8 1 0 0 0 0 7 24 1 0 0 0 0 8 76 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 15 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 73 17 1 0 0 0 0 17 20 1 0 0 0 0 17 18 2 0 0 0 0 22 19 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 1 0 0 0 22 23 1 1 0 0 0 76 24 1 0 0 0 0 24 73 1 0 0 0 0 24 25 1 6 0 0 0 27 26 1 1 0 0 0 28 27 1 0 0 0 0 29 27 1 0 0 0 0 32 28 1 0 0 0 0 29 30 1 0 0 0 0 30 33 1 0 0 0 0 30 31 1 1 0 0 0 33 32 1 0 0 0 0 32 35 1 1 0 0 0 33 34 1 6 0 0 0 36 35 1 1 0 0 0 37 36 1 0 0 0 0 44 36 1 0 0 0 0 40 37 1 0 0 0 0 44 38 1 0 0 0 0 38 42 1 0 0 0 0 38 39 1 1 0 0 0 42 40 1 0 0 0 0 40 41 1 1 0 0 0 42 43 1 6 0 0 0 50 45 1 0 0 0 0 45 46 1 0 0 0 0 47 46 1 0 0 0 0 47 48 1 0 0 0 0 48 51 1 0 0 0 0 48 49 1 1 0 0 0 51 50 1 0 0 0 0 50 53 1 1 0 0 0 51 52 1 6 0 0 0 54 53 1 1 0 0 0 55 54 1 0 0 0 0 56 54 1 0 0 0 0 59 55 1 0 0 0 0 56 57 1 0 0 0 0 57 60 1 0 0 0 0 57 58 1 1 0 0 0 60 59 1 0 0 0 0 59 62 1 1 0 0 0 60 61 1 1 0 0 0 63 62 1 1 0 0 0 64 63 1 0 0 0 0 65 63 1 0 0 0 0 71 64 1 0 0 0 0 65 66 1 0 0 0 0 66 69 1 0 0 0 0 66 67 1 1 0 0 0 71 68 1 1 0 0 0 69 71 1 0 0 0 0 69 70 1 6 0 0 0 71 72 1 6 0 0 0 73 74 1 6 0 0 0 74 75 1 0 0 0 0 76 77 1 6 0 0 0 46 77 1 1 0 0 0 M END > CHEBI:31856 > mithramycin > 3 > Plicamycinum; Plicamycine; Plicamycin; Plicamycin; Mithramycinum; Mithramycine; Mithracin; aureolic acid > (1S)-5-deoxy-1-C-[(2S,3S)-7-{[2,6-dideoxy-3-O-(2,6-dideoxy-beta-D-arabino-hexopyranosyl)-beta-D-arabino-hexopyranosyl]oxy}-3-{[2,6-dideoxy-3-C-methyl-beta-D-ribo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-1-O-methyl-D-xylulose > C52H76O24 > 1085.14544 > 1084.47265 > 0 > [H][C@]1(Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O > InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45+,49+,50+,51-,52+/m1/s1 > CFCUWKMKBJTWLW-BKHRDMLASA-N > 18378-89-7 > 18378-89-7 > DB06810 > C12389 > D00468 $$$$