Mrv1652304282205352D 18 19 0 0 1 0 999 V2000 2.0964 -2.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 -3.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 -3.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5315 -4.4120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 -2.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3264 -4.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1468 -4.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6318 -4.9932 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4522 -4.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9372 -5.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6016 -6.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7811 -6.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2962 -5.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4757 -5.8331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3947 -4.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1024 -4.3990 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 3 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 6 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 10 9 1 1 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 2 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 M END > NP0058223 > NP-MRD > CC1(C)CC=CC(=O)[C@H]1CCC1=C[C@@H](O)CC1=O > InChI=1S/C15H20O3/c1-15(2)7-3-4-13(17)12(15)6-5-10-8-11(16)9-14(10)18/h3-4,8,11-12,16H,5-7,9H2,1-2H3/t11-,12-/m1/s1 > TUBSTDLRDGVTRW-VXGBXAGGSA-N > C15H20O3 > 248.322 > 248.141244504 > 3 > 38 > 27.152662254048565 > 1 > 1 > 0 > 1 > (6S)-6-{2-[(3S)-3-hydroxy-5-oxocyclopent-1-en-1-yl]ethyl}-5,5-dimethylcyclohex-2-en-1-one > 2.31 > 2.5144403179999997 > -2.85 > 0 > 2 > 0 > 17.947214222469256 > 14.64944035846209 > -2.95101780934289 > 54.37 > 71.595 > 3 > 1 > 3.53e-01 g/l > (6S)-6-{2-[(3S)-3-hydroxy-5-oxocyclopent-1-en-1-yl]ethyl}-5,5-dimethylcyclohex-2-en-1-one > 0 > NP0058223 > Pallescensin 3 $$$$