Mrv1652304282222402D 19 20 0 0 1 0 999 V2000 0.5915 -1.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 -0.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1230 0.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8374 -0.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8374 -1.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1230 -1.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5519 -1.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5519 0.0092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2365 0.1111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0408 -0.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5552 0.5725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3988 -0.8158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0408 -1.5591 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2365 -1.7427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5552 -2.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0696 -2.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9102 -2.7185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2002 -1.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0529 0.9154 0.0000 C 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 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 1 14 1 0 0 0 0 13 15 1 1 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 9 19 1 6 0 0 0 M END > NP0075400 > NP-MRD > C[C@H]1C2=C(O[C@@H](CC1=O)C(C)(C)O)C=C(C)C(O)=C2 > InChI=1S/C15H20O4/c1-8-5-13-10(6-11(8)16)9(2)12(17)7-14(19-13)15(3,4)18/h5-6,9,14,16,18H,7H2,1-4H3/t9-,14-/m0/s1 > MQLSPIYDBUWMSZ-XPTSAGLGSA-N > C15H20O4 > 264.321 > 264.136159124 > 4 > 39 > 28.653030150543174 > 1 > 2 > 0 > 1 > (2S,5S)-7-hydroxy-2-(2-hydroxypropan-2-yl)-5,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-4-one > 1.91 > 2.540949218333334 > -2.20 > 0 > 2 > 0 > 14.263838751459943 > 10.178395915880337 > -3.1086423706113377 > 66.76 > 72.13629999999999 > 1 > 1 > 1.67e+00 g/l > (2S,5S)-7-hydroxy-2-(2-hydroxypropan-2-yl)-5,8-dimethyl-3,5-dihydro-2H-1-benzoxepin-4-one > 0 > NP0075400 > (+)-Heliannuol F $$$$