CDK 1028232200 30 35 0 0 0 0 0 0 0 0999 V2000 3.2243 2.7713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4627 2.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3562 1.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8073 2.9556 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0115 1.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5945 1.3194 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1520 3.4568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0456 2.6386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9052 0.3169 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4844 0.4545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9392 1.8206 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1435 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4420 -0.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8533 0.2000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1775 1.5036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2095 -0.8224 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0120 -1.0137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1211 0.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1871 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0559 0.4896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7396 -0.7650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6390 -0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2996 -1.6424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4438 -1.1950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7193 -1.5898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3653 -1.1258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.3020 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 4 2 1 0 0 0 0 3 5 2 0 0 0 0 6 3 1 6 0 0 0 4 7 1 6 0 0 0 8 4 1 0 0 0 0 9 5 1 6 0 0 0 10 6 1 1 0 0 0 11 6 1 0 0 0 0 12 9 1 0 0 0 0 9 13 1 0 0 0 0 14 10 1 0 0 0 0 11 15 1 1 0 0 0 12 16 1 6 0 0 0 17 12 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 6 0 0 0 22 14 1 0 0 0 0 16 23 2 0 0 0 0 17 24 1 6 0 0 0 25 17 1 0 0 0 0 22 26 1 1 0 0 0 23 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 8 7 1 6 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 17 18 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 1 0 0 0 M END > CHEBI:197955 > Panepophenanthrin > 2 > (1S,2S,3R,4S,6S,10S,13R,14S,16S,17R,18S)-3,13,17-trihydroxy-18-[(E)-3-hydroxy-3-methylbut-1-enyl]-11,11-dimethyl-5,12,15-trioxahexacyclo[8.7.1.02,8.04,6.013,18.014,16]octadec-8-en-7-one > C22H28O8 > 420.458 > 420.17842 > 0 > O=C1C2=C[C@H]3[C@@]4(/C=C/C(O)(C)C)[C@](O)([C@@H]5[C@H]([C@@H]([C@H]4[C@@H]2[C@@H](O)[C@H]6[C@@H]1O6)O)O5)OC3(C)C > InChI=1S/C22H28O8/c1-19(2,26)5-6-21-9-7-8-10(13(24)16-15(28-16)12(8)23)11(21)14(25)17-18(29-17)22(21,27)30-20(9,3)4/h5-7,9-11,13-18,24-27H,1-4H3/b6-5+/t9-,10-,11-,13-,14-,15-,16+,17+,18+,21-,22+/m1/s1 > WQBRQZUREPTGLI-ODDMXWQNSA-N $$$$