CDK 1030232200 28 30 0 0 0 0 0 0 0 0999 V2000 2.8574 2.3863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 2.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8415 3.3321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 3.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 2.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5315 3.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0231 2.2925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8671 4.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 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 3.5724 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8580 2.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1118 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6993 2.7770 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 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 11 7 1 0 0 0 0 8 12 1 0 0 0 0 13 11 1 0 0 0 0 14 11 1 0 0 0 0 11 15 1 6 0 0 0 13 16 1 0 0 0 0 13 17 1 1 0 0 0 18 14 1 0 0 0 0 14 19 1 6 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 18 23 1 1 0 0 0 19 24 1 0 0 0 0 22 25 1 0 0 0 0 26 23 1 0 0 0 0 26 27 1 1 0 0 0 26 28 1 0 0 0 0 5 6 1 0 0 0 0 18 20 1 0 0 0 0 24 26 1 0 0 0 0 M END > CHEBI:207494 > Neopestalotin A > 2 > (5Z)-3-[(1S,2R,4aS,6R,8aR)-6-hydroxy-1,3,6-trimethyl-2-[(E)-prop-1-enyl]-2,4a,5,7,8,8a-hexahydronaphthalene-1-carbonyl]-5-ethylidene-4-hydroxypyrrol-2-one > C23H31NO4 > 385.504 > 385.22531 > 0 > O=C1N/C(=C\C)/C(=C1C(=O)[C@@]2([C@@H](C(=C[C@H]3[C@H]2CC[C@](C3)(O)C)C)/C=C/C)C)O > InChI=1S/C23H31NO4/c1-6-8-15-13(3)11-14-12-22(4,28)10-9-16(14)23(15,5)20(26)18-19(25)17(7-2)24-21(18)27/h6-8,11,14-16,25,28H,9-10,12H2,1-5H3,(H,24,27)/b8-6+,17-7-/t14-,15-,16-,22-,23-/m1/s1 > KGDKEXQNSMWPCR-FBBWCXSBSA-N $$$$