Mrv1652306242120043D 74 77 0 0 0 0 999 V2000 7.3481 2.6567 0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 1.4838 0.5481 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6362 0.1462 0.2276 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4480 -0.0593 1.1475 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7554 -1.3503 0.9809 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1117 -1.7579 -0.2516 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9495 -1.0575 -0.8399 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1301 0.3603 -1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7755 -1.2719 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0205 -1.8005 1.1741 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3811 -0.9099 -0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3620 -1.0707 0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5231 -1.6059 1.8225 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8655 -0.6162 -0.1028 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6804 -1.7968 -0.2641 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0257 -1.6694 -0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6848 -2.4587 -1.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0275 -2.2798 -1.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6947 -3.0726 -2.6414 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7824 -1.3005 -1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2047 -1.1130 -1.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1258 -0.5264 -0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7450 -0.6996 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9941 0.1287 1.0709 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6155 1.3158 1.4207 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6669 1.6701 0.6169 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3383 2.8833 1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7045 0.5280 0.6487 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0697 0.9808 0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5909 0.4553 0.6477 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8343 0.9641 1.8494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4935 -0.2375 -1.4235 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3397 0.2339 -2.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 -0.3821 -1.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5840 -0.0957 -2.6190 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2417 3.1783 1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8452 3.4089 -0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3376 2.4543 0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6567 1.4060 1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1503 1.5860 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3541 -0.6869 0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3725 0.1209 -0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8549 0.8513 1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9220 -0.0895 2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5871 -2.1428 1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1348 -1.5186 1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7986 -2.8643 -0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9215 -1.8334 -1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6837 -1.6421 -1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1288 0.4144 -2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1308 0.7120 -0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3284 1.0566 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0556 -1.1291 2.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1424 -3.2179 -1.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1938 -3.7765 -3.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3973 -1.7116 -2.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5600 -0.1354 -1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8819 -1.6954 -0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9165 -0.4781 2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3515 1.9090 -0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2130 3.2163 0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6614 2.6561 2.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6101 3.7162 1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5647 0.1347 1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3320 1.7298 -0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8004 0.1988 0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2563 1.6587 1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6729 1.3370 -0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9658 0.3340 2.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3032 1.9591 2.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2206 1.1982 1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8757 1.1721 -2.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3790 0.4018 -2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3443 -0.5634 -3.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 6 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 24 30 1 0 0 0 0 30 31 1 0 0 0 0 14 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 34 11 1 0 0 0 0 30 14 1 0 0 0 0 23 16 1 0 0 0 0 28 22 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 6 47 1 0 0 0 0 6 48 1 0 0 0 0 7 49 1 6 0 0 0 8 50 1 0 0 0 0 8 51 1 0 0 0 0 8 52 1 0 0 0 0 13 53 1 0 0 0 0 17 54 1 0 0 0 0 19 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 24 59 1 1 0 0 0 26 60 1 6 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 1 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 6 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 M END > NP0014536 > NP-MRD > [H]OC1=C(C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)N(C([H])([H])[H])[C@@]11OC2=C([H])C(O[H])=C(C3=C2[C@]([H])(O[C@]([H])(C([H])([H])[H])[C@@]3([H])C([H])([H])[H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H] > InChI=1S/C28H39NO6/c1-8-9-10-11-12-14(2)24(31)23-26(32)28(29(7)27(23)33)17(5)25-22-20(35-28)13-19(30)16(4)21(22)15(3)18(6)34-25/h13-15,17-18,25,30,32H,8-12H2,1-7H3/t14-,15+,17+,18+,25+,28-/m0/s1 > YSKWCQSQBCPRCU-RSBNGFNNSA-N > C28H39NO6 > 485.621 > 485.27773798 > 6 > 74 > 55.404815021334 > 1 > 2 > 0 > 0 > (2S,4'R,5'R,7'R,8'S)-3,11'-dihydroxy-1,4',7',8',10'-pentamethyl-4-[(2S)-2-methyloctanoyl]-1,5-dihydro-2',6'-dioxaspiro[pyrrole-2,3'-tricyclo[7.3.1.0^{5,13}]tridecane]-1'(12'),9'(13'),10'-trien-5-one > 5.00 > 6.154185804000002 > -4.86 > 1 > 4 > -1 > 9.718477643351905 > -1.4158572251554489 > 2.1104650565678305 > 96.30000000000001 > 134.7808 > 7 > 0 > 6.68e-03 g/l > (2S,4'R,5'R,7'R,8'S)-3,11'-dihydroxy-1,4',7',8',10'-pentamethyl-4-[(2S)-2-methyloctanoyl]-2',6'-dioxaspiro[pyrrole-2,3'-tricyclo[7.3.1.0^{5,13}]tridecane]-1'(12'),9'(13'),10'-trien-5-one > 0 > NP0014536 > Penicitrinine A $$$$