Marvin 07311313512D 53 59 0 0 0 0 999 V2000 1.9415 -0.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9415 -1.7540 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6492 -2.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6492 -0.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3653 -0.9291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3664 -1.7540 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0769 -2.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7911 -1.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0747 -0.5133 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7901 -0.9313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7966 0.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0747 0.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5106 0.3056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5032 -0.5252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2935 -0.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7866 -0.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3056 0.5528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5614 1.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3507 1.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3540 2.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5734 2.6705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0838 2.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0276 2.8883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3579 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3621 -2.5747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7827 -0.1042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4951 -1.3498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5035 1.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6402 0.3019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0703 -1.3373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0949 0.7707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 -2.1666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5132 -1.7544 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5160 -0.9289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1939 -0.5167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9104 -0.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9122 -1.7516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1976 -2.1685 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1978 -2.9934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6277 -2.1617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1909 0.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9120 -3.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3445 -1.7470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3434 -0.9226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0518 -0.5120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7698 -0.9185 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7745 -1.7444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0614 -2.1596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0652 -2.9845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4809 -0.5009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4914 -2.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0459 0.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7570 0.7304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10 14 1 0 0 0 0 10 26 1 1 0 0 0 13 11 1 0 0 0 0 14 27 1 1 0 0 0 11 12 1 0 0 0 0 13 28 1 1 0 0 0 13 14 1 0 0 0 0 24 29 2 0 0 0 0 1 2 1 0 0 0 0 9 30 1 6 0 0 0 1 4 1 0 0 0 0 17 31 1 6 0 0 0 2 3 1 0 0 0 0 2 32 1 1 0 0 0 5 9 1 0 0 0 0 33 32 1 1 0 0 0 33 34 1 0 0 0 0 6 7 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 13 1 0 0 0 0 33 38 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 18 19 2 0 0 0 0 7 8 1 0 0 0 0 38 39 1 6 0 0 0 8 10 1 0 0 0 0 37 40 1 1 0 0 0 9 10 1 0 0 0 0 35 41 1 1 0 0 0 3 6 1 0 0 0 0 39 42 1 0 0 0 0 5 4 1 0 0 0 0 43 40 1 1 0 0 0 43 44 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 18 1 0 0 0 0 17 18 1 0 0 0 0 43 48 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 5 6 1 0 0 0 0 20 23 2 0 0 0 0 48 49 1 6 0 0 0 46 50 1 6 0 0 0 5 24 1 1 0 0 0 47 51 1 1 0 0 0 9 12 1 0 0 0 0 45 52 1 1 0 0 0 6 25 1 1 0 0 0 52 53 1 0 0 0 0 M END > CHEBI:65677 > 3beta-[(O-beta-D-glucopyranosyl-(1->3)-4,6-dideoxy-2-O-methyl-beta-D-gulopyranosyl)]-5beta,14beta-dihydroxy-19-oxocard-20(22)enolide > A cardenolide glycoside that is strophanthidin attached to a 4,6-dideoxy-3-O-(β-D-glucopyranosyl)-2-O-methyl-β-D-xylo-hexopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Crossosoma bigelovii, it exhibits cytotoxic activity. > 3 > (3beta,5beta)-3-{[4,6-dideoxy-3-O-(beta-D-glucopyranosyl)-2-O-methyl-beta-D-xylo-hexopyranosyl]oxy}-5,14-dihydroxy-19-oxocard-20(22)-enolide > C36H54O14 > 710.80560 > 710.35136 > 0 > [H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C=O)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1OC)C1=CC(=O)OC1 > InChI=1S/C36H54O14/c1-18-12-24(49-31-29(42)28(41)27(40)25(15-37)50-31)30(45-3)32(47-18)48-20-4-9-34(17-38)22-5-8-33(2)21(19-13-26(39)46-16-19)7-11-36(33,44)23(22)6-10-35(34,43)14-20/h13,17-18,20-25,27-32,37,40-44H,4-12,14-16H2,1-3H3/t18-,20+,21-,22+,23-,24+,25-,27-,28+,29-,30-,31-,32+,33-,34+,35+,36+/m1/s1 > VTQWFYXLYNJGCR-VYRIWNHPSA-N > 19405508 $$$$