Mrv1652306202121253D 68 71 0 0 0 0 999 V2000 0.8336 -0.4287 3.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0348 -1.2642 2.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4656 -2.2309 1.5487 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4595 -1.7707 0.0706 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8871 -1.5111 -0.3380 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0386 -0.1222 -0.6883 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2352 0.5981 -0.1931 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6252 1.9094 -0.9184 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1191 1.6305 -2.3353 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3768 0.7766 -2.2299 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4180 1.5084 -1.5780 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1159 2.0434 -0.2934 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7449 2.7250 -0.2146 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4188 3.1151 1.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0509 -0.6129 -1.6098 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3347 -1.4383 -1.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 -1.3136 -2.5592 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2889 -0.5171 -0.2481 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4162 0.4111 -0.1572 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5375 -0.3712 -0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4706 1.8171 -0.5562 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5935 2.5663 -0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6567 2.1946 0.0719 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3532 3.9683 -0.9034 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5430 4.8035 0.0798 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3012 5.1010 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5445 0.3070 1.3901 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5701 -1.1131 1.9816 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4940 -1.4023 3.0366 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7667 -0.5715 4.1680 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8822 -0.3941 2.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 0.2616 3.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1325 -3.1491 1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4915 -2.5331 1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8079 -2.6332 -0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0667 -0.0828 -1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0776 0.8491 0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2507 2.5609 -0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3509 1.1411 -2.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3554 2.5787 -2.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7352 0.6115 -3.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8959 2.7805 -0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2382 1.2621 0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8302 3.6646 -0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4230 3.5615 1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1412 3.8523 1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 2.2567 1.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1062 -2.4615 -1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8745 -1.5259 -2.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0098 -0.9923 -0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7545 -1.4778 -3.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0323 -0.3692 0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3934 -1.4546 -0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5211 -0.1636 -0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5885 -0.0852 -1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3240 4.4351 -1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8356 3.9032 -1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2770 5.7532 -0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6059 4.2951 0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5230 4.1835 1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7018 5.7469 2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2449 5.6141 1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7811 0.9291 1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4815 0.7898 1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5540 -1.8921 1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5459 -1.2289 2.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6437 -2.4341 3.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2431 -0.9328 4.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 7 6 1 0 0 0 0 19 20 1 0 0 0 0 28 27 1 0 0 0 0 6 5 1 0 0 0 0 19 21 1 1 0 0 0 5 4 1 0 0 0 0 18 52 1 1 0 0 0 4 18 1 0 0 0 0 7 37 1 1 0 0 0 18 15 1 0 0 0 0 10 11 1 0 0 0 0 4 3 1 0 0 0 0 21 22 1 0 0 0 0 18 7 1 0 0 0 0 22 24 1 0 0 0 0 3 2 1 0 0 0 0 22 23 2 0 0 0 0 8 13 1 0 0 0 0 2 1 2 3 0 0 0 11 12 1 0 0 0 0 13 12 1 0 0 0 0 10 9 1 0 0 0 0 15 16 1 0 0 0 0 2 29 1 0 0 0 0 15 17 1 6 0 0 0 10 15 1 0 0 0 0 4 35 1 6 0 0 0 6 19 1 0 0 0 0 6 36 1 6 0 0 0 9 8 1 0 0 0 0 24 25 1 0 0 0 0 19 27 1 0 0 0 0 25 26 1 0 0 0 0 8 7 1 0 0 0 0 13 14 1 0 0 0 0 29 28 1 0 0 0 0 29 30 1 0 0 0 0 10 41 1 6 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 8 38 1 6 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 29 67 1 1 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 13 44 1 6 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 30 68 1 0 0 0 0 M END > NP0036180 > NP-MRD > [H]O[C@]1([H])C(=C([H])[H])C([H])([H])[C@@]2([H])O[C@]([H])([C@@]3([H])[C@]2([H])[C@](O[H])(C([H])([H])[H])[C@]2([H])OC([H])([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])C2([H])[H])[C@@](OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C1([H])[H] > InChI=1S/C24H38O6/c1-6-7-19(26)30-23(4)9-8-16(25)13(2)10-17-21-20(22(23)29-17)15-11-18(24(21,5)27)28-12-14(15)3/h14-18,20-22,25,27H,2,6-12H2,1,3-5H3/t14-,15+,16-,17+,18+,20+,21+,22+,23+,24-/m0/s1 > QXOPUTCYOIAJPS-CVMYZUFNSA-N > C24H38O6 > 422.562 > 422.266838944 > 5 > 68 > 45.56786714072127 > 1 > 2 > 0 > 1 > (1R,2R,3R,4R,7R,8R,9S,10R,13S,16R)-8,13-dihydroxy-4,8,16-trimethyl-12-methylidene-6,17-dioxatetracyclo[8.6.1.1^{3,7}.0^{2,9}]octadecan-16-yl butanoate > 2.21 > 2.171872255 > -3.35 > 0 > 4 > 0 > 14.677671187239731 > 13.685394287332546 > -2.9630000012887843 > 85.22000000000001 > 112.01279999999996 > 4 > 1 > 1.90e-01 g/l > (1R,2R,3R,4R,7R,8R,9S,10R,13S,16R)-8,13-dihydroxy-4,8,16-trimethyl-12-methylidene-6,17-dioxatetracyclo[8.6.1.1^{3,7}.0^{2,9}]octadecan-16-yl butanoate > 0 > NP0036180 > tritoniopsin C $$$$