CDK 1028232204 52 57 0 0 0 0 0 0 0 0999 V2000 4.7290 -4.6505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3165 -5.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4915 -5.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7290 -6.0794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0790 -4.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 -6.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5540 -6.0794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3165 -6.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4915 -3.9360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 -4.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 -6.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4915 -6.7939 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8414 -3.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 -5.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 -6.7939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 -7.5084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 -3.2215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0165 -3.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0165 -5.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 -7.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4915 -8.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 -2.5071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6039 -4.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6039 -3.2215 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0790 -8.9373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3165 -8.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6393 -2.5671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 -1.7224 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0165 -2.5071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2211 -4.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2211 -3.2215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4915 -9.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7290 -8.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6911 -2.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8810 -1.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 -1.7224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3165 -9.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 -10.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4434 -9.3498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4434 -8.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1640 -0.8629 0.0000 O 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 3.4941 -2.0195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7290 -10.3663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3165 -11.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4915 -11.0808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7290 -11.7952 0.0000 C 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 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 1 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 12 6 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 6 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 22 17 1 0 0 0 0 18 23 2 0 0 0 0 24 18 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 1 0 0 0 28 22 1 0 0 0 0 29 22 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 6 0 0 0 25 32 1 0 0 0 0 26 33 1 0 0 0 0 28 34 1 1 0 0 0 35 28 1 0 0 0 0 28 36 1 0 0 0 0 29 37 1 6 0 0 0 32 38 1 0 0 0 0 32 39 1 0 0 0 0 33 40 1 0 0 0 0 33 41 1 0 0 0 0 35 42 1 6 0 0 0 35 43 1 0 0 0 0 36 44 1 0 0 0 0 38 45 1 0 0 0 0 43 46 1 0 0 0 0 43 47 1 0 0 0 0 45 48 1 0 0 0 0 46 49 1 0 0 0 0 47 50 1 0 0 0 0 48 51 2 0 0 0 0 48 52 1 0 0 0 0 8 12 1 0 0 0 0 11 14 1 0 0 0 0 19 23 1 0 0 0 0 24 29 1 0 0 0 0 33 38 1 0 0 0 0 35 37 1 0 0 0 0 M END > CHEBI:201338 > Trioxacarcin E > 2 > [6-[[(4R,5S,6R,8S,9S,16S,18S)-6-(dimethoxymethyl)-4,5,6,9,18,21-hexahydroxy-5-(hydroxymethyl)-14-methoxy-11-methyl-19-oxo-3,7-dioxapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2(10),11,14,20-pentaen-16-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate > C34H44O18 > 740.708 > 740.25276 > 0 > O=C1C2=C(O)C3=C4O[C@@]5(O)[C@](O)([C@](O)(C(OC)OC)O[C@H]5[C@H](C4=C(C)C=C3C(=C2[C@@H](OC6OC(C(OC(=O)C)C(C6)(O)C)C)C[C@@H]1O)OC)O)CO > InChI=1S/C34H44O18/c1-12-8-15-20(27-19(12)25(40)29-33(43,51-27)32(42,11-35)34(44,52-29)30(46-6)47-7)24(39)22-21(26(15)45-5)17(9-16(37)23(22)38)50-18-10-31(4,41)28(13(2)48-18)49-14(3)36/h8,13,16-18,25,28-30,35,37,39-44H,9-11H2,1-7H3/t13?,16-,17-,18?,25-,28?,29-,31?,32-,33+,34-/m0/s1 > CQPUGZMZSAGHEF-LHMOPZDRSA-N $$$$