Mrv1652304292202082D 19 22 0 0 1 0 999 V2000 0.6730 -1.7248 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5528 -0.9086 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1995 -0.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9665 -0.7004 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0867 -1.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9001 -1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2826 -0.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0988 -0.8033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7056 -0.3338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2666 -2.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4399 -2.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9322 0.1239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6290 0.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2606 -0.7707 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6431 -1.5016 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0661 -2.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2040 -2.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0849 -0.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3479 -0.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 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 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 1 11 1 0 0 0 0 4 12 1 1 0 0 0 12 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 1 16 1 1 0 0 0 16 17 2 0 0 0 0 15 18 1 1 0 0 0 14 18 1 1 0 0 0 2 19 1 1 0 0 0 M END > NP0079081 > NP-MRD > CO[C@]12C[C@@]3(C)[C@@H]4C[C@@H]4C(=C)[C@@H]3CC1=C(C)C(=O)O2 > InChI=1S/C16H20O3/c1-8-10-5-13(10)15(3)7-16(18-4)12(6-11(8)15)9(2)14(17)19-16/h10-11,13H,1,5-7H2,2-4H3/t10-,11+,13-,15-,16+/m1/s1 > MJZFFAVGHWJTJN-PDGPNTQRSA-N > C16H20O3 > 260.333 > 260.141244504 > 2 > 39 > 28.46405950967253 > 1 > 0 > 0 > 1 > (1S,7S,9S,10R,12S)-7-methoxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.0^{3,7}.0^{10,12}]tridec-3-en-5-one > 2.48 > 2.780253513 > -3.12 > 0 > 4 > 0 > -4.340587365441331 > 35.53 > 71.3482 > 1 > 1 > 1.96e-01 g/l > (1S,7S,9S,10R,12S)-7-methoxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.0^{3,7}.0^{10,12}]tridec-3-en-5-one > 1 > NP0079081 > (+)-Heterogorgiolide $$$$