Marvin 11071213292D 30 31 0 0 0 0 999 V2000 9.4574 -3.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4574 -4.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1702 -4.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8786 -4.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8786 -3.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1702 -3.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7476 -5.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5727 -5.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5947 -3.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5938 -4.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3060 -4.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0212 -4.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7375 -4.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0201 -5.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4487 -4.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1650 -4.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8761 -4.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5924 -4.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8750 -5.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1627 -6.1216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5894 -3.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3058 -3.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3070 -2.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9737 -1.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7180 -1.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8970 -1.1436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6350 -1.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8519 -2.1819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2014 -0.4801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0164 -3.6512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13 15 1 0 0 0 0 1 2 1 0 0 0 0 15 16 1 0 0 0 0 3 8 1 0 0 0 0 16 17 1 0 0 0 0 1 6 1 0 0 0 0 17 18 2 0 0 0 0 5 9 1 0 0 0 0 17 19 1 0 0 0 0 2 3 1 0 0 0 0 19 20 1 0 0 0 0 4 10 1 0 0 0 0 18 21 1 0 0 0 0 3 4 1 0 0 0 0 21 22 1 0 0 0 0 10 11 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 4 5 2 0 0 0 0 11 12 1 0 0 0 0 5 6 1 0 0 0 0 12 13 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 23 1 0 0 0 0 27 28 1 0 0 0 0 12 14 1 0 0 0 0 25 29 2 0 0 0 0 3 7 1 0 0 0 0 22 30 1 0 0 0 0 M END > CHEBI:65419 > aplysinoplide B > A sesterterpenoid isolated from the marine sponge Aplysinopsis digitata that exhibits cytotoxicity against P388 mouse leukemia cells. > 3 > 5-hydroxy-4-[(3E,7E)-1-hydroxy-4-(hydroxymethyl)-8-methyl-10-(2,6,6-trimethylcyclohex-1-en-1-yl)deca-3,7-dien-1-yl]furan-2(5H)-one > C25H38O5 > 418.56620 > 418.27192 > 0 > C\C(CCC1=C(C)CCCC1(C)C)=C/CC\C(CO)=C/CC(O)C1=CC(=O)OC1O > InChI=1S/C25H38O5/c1-17(10-12-21-18(2)8-6-14-25(21,3)4)7-5-9-19(16-26)11-13-22(27)20-15-23(28)30-24(20)29/h7,11,15,22,24,26-27,29H,5-6,8-10,12-14,16H2,1-4H3/b17-7+,19-11+ > KSNNYMFBQQASJN-QGQXVBDASA-N > 18836365 > 18461996 $$$$