Mrv2104 03042320552D 36 39 0 0 1 0 999 V2000 -6.9803 4.1949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1956 3.9400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0241 3.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2395 2.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6264 3.4301 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4549 2.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7979 4.2371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1848 4.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4002 4.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2287 3.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4441 3.4722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7296 3.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1165 3.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4521 2.5790 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0396 1.8646 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2146 1.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1979 1.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0229 1.1501 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4354 0.4356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2604 0.4356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4354 1.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0229 2.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2604 1.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4521 1.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5303 4.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2725 2.6653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0176 1.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8856 2.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8418 3.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6703 2.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2834 1.8161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7871 5.0862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9695 5.0440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5826 4.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3552 5.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1129 5.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 13 1 0 0 0 0 14 15 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 0 0 0 0 18 19 1 1 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 15 24 1 1 0 0 0 11 25 1 6 0 0 0 26 11 1 0 0 0 0 14 26 1 0 0 0 0 26 27 1 1 0 0 0 26 28 1 0 0 0 0 10 29 2 0 0 0 0 5 29 1 0 0 0 0 29 30 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 9 32 2 0 0 0 0 7 33 1 1 0 0 0 7 34 1 0 0 0 0 2 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 M END > NP0333450 > NP-MRD > [H][C@@]12CC(=O)C3=C(C(=O)C[C@@]4(C)[C@@H](CC[C@]34C)[C@H](C)CC[C@H](OO)C(C)=C)[C@@]1(C)CC[C@H](O)C2(C)C > InChI=1S/C30H46O5/c1-17(2)22(35-34)10-9-18(3)19-11-14-29(7)26-20(31)15-23-27(4,5)24(33)12-13-28(23,6)25(26)21(32)16-30(19,29)8/h18-19,22-24,33-34H,1,9-16H2,2-8H3/t18-,19+,22+,23+,24+,28+,29-,30+/m1/s1 > GMQPEPAMANODEG-KHAVPVRDSA-N > C30H46O5 > 486.693 > 486.334524581 > 5 > 81 > 56.34853550216293 > 1 > 2 > 0 > 0 > (1S,3aS,5aR,7S,9aS,11aS)-1-[(2R,5S)-5-hydroperoxy-6-methylhept-6-en-2-yl]-7-hydroxy-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH,10H,11H,11aH-cyclopenta[a]phenanthrene-4,10-dione > 5.648563779000002 > 1 > 4 > 0 > 19.61871110992691 > 11.711362927168897 > -0.7785545381689986 > 83.82999999999998 > 137.72429999999997 > 6 > 0 > (1S,3aS,5aR,7S,9aS,11aS)-1-[(2R,5S)-5-hydroperoxy-6-methylhept-6-en-2-yl]-7-hydroxy-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,5H,5aH,7H,8H,9H,11H-cyclopenta[a]phenanthrene-4,10-dione > 0 > NP0333450 > Desmondiin O $$$$