Mrv2104 05272301492D 25 28 0 0 0 0 999 V2000 0.1820 -0.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9718 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2580 0.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7231 1.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5768 1.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9193 0.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7264 0.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4091 0.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1516 0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2116 -0.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5289 -0.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7864 -0.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0176 -0.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4290 -0.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8819 0.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6697 -0.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8509 -1.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0678 -1.8093 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.4672 -2.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1956 -1.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9682 -1.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5830 -2.2065 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7926 -1.4457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5844 1.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2172 1.7458 0.0000 O 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 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 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 3 15 1 0 0 0 0 14 16 1 0 0 0 0 2 16 1 0 0 0 0 6 14 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 7 12 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 7 24 1 0 0 0 0 24 25 1 0 0 0 0 M CHG 2 18 -1 22 -1 M END > NP0339734 > NP-MRD > CC1(CCCC2(CO)C3CCC4CC3(CC4=C)C(C12)C([O-])=O)C([O-])=O > InChI=1/C20H28O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h12-15,21H,1,3-10H2,2H3,(H,22,23)(H,24,25)/p-2 > TZGXVFYTKTWKCU-UHFFFAOYNA-L > C20H26O5 > 346.424 > 346.179121097 > 5 > 51 > 36.382096777465335 > 1 > 1 > -2 > 1 > 8-(hydroxymethyl)-4-methyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylate > 2.3052354560000006 > 0 > 4 > -2 > 4.784898659908547 > 4.111016037286202 > -0.8478961126277819 > 100.49 > 112.45139999999999 > 3 > 1 > 8-(hydroxymethyl)-4-methyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylate > 0 > NP0339734 > gibberellin A15 (open lactone form) $$$$