Mrv1652306242117183D 24 25 0 0 0 0 999 V2000 -4.6751 -0.3802 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5268 -1.2563 0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7892 -2.4022 0.8232 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1626 -0.8209 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0160 -0.4610 0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3391 -0.0109 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7663 1.1938 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1647 1.6322 0.1740 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4508 2.0078 -1.1406 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0559 0.4602 0.5163 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5927 -0.4420 1.4988 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6441 -0.8303 0.1255 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3267 -0.9577 -0.5724 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4795 -0.7179 -1.9559 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3141 -0.2837 0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1896 -0.8411 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2693 0.6324 -0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0095 1.8717 0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3345 2.5056 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6629 2.4558 -1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1405 0.7546 0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3993 -1.6141 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9892 -2.0117 -0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5871 -0.4842 -2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 3 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 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 13 6 1 0 0 0 0 12 10 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 1 0 0 0 9 20 1 0 0 0 0 10 21 1 1 0 0 0 12 22 1 1 0 0 0 13 23 1 6 0 0 0 14 24 1 0 0 0 0 M END > NP0015318 > NP-MRD > [H]O[C@@]1([H])C([H])=C(C#CC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]2([H])O[C@]12[H] > InChI=1S/C10H10O4/c1-5(11)2-3-6-4-7(12)9-10(14-9)8(6)13/h4,7-10,12-13H,1H3/t7-,8+,9+,10-/m0/s1 > WAMLPDYUAZSUNU-JLIMGVALSA-N > C10H10O4 > 194.186 > 194.057908802 > 4 > 24 > 19.045089702901457 > 1 > 2 > 0 > 0 > 4-[(1S,2R,5S,6R)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]but-3-yn-2-one > -0.87 > -0.593897134333333 > -1.98 > 0 > 2 > 0 > 13.795304215888216 > 13.007555234643966 > -3.38204573503039 > 70.06 > 48.7722 > 2 > 1 > 2.01e+00 g/l > 4-[(1S,2R,5S,6R)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]but-3-yn-2-one > 0 > NP0015318 > Pestaloficiol W $$$$