Mrv1652306102103383D 81 85 0 0 0 0 999 V2000 1.2457 4.0513 4.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5442 2.5439 4.6200 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9413 2.4430 5.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5286 1.8408 5.5680 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3831 2.5784 6.7814 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8517 1.6372 4.9514 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7883 0.8936 3.6193 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1615 1.5426 2.5668 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5041 2.8580 2.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5613 1.7743 3.2479 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5888 2.2941 2.2216 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8193 1.2667 1.1099 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5373 0.8136 0.3551 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1287 1.9932 -0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3843 0.4990 1.3825 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9113 0.0694 0.6532 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7020 -0.7282 -0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4876 -1.0153 -1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5034 -1.8511 -2.4546 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5600 -3.3587 -2.1157 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6063 -4.2914 -3.3422 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7318 -4.3027 -4.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8760 -5.7223 -2.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7231 -6.4861 -3.3123 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0393 -6.1396 -1.9070 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7624 -3.8516 -4.2609 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6891 -2.3812 -4.6594 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5868 -1.3953 -3.4676 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2007 -0.0214 -4.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -1.2872 -2.7500 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9278 -0.2897 -1.5873 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8099 -0.5380 -0.5283 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3050 -1.7200 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8850 4.5252 3.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2072 4.2579 4.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4327 4.5737 5.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6983 3.0247 4.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2846 1.4035 5.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9199 2.8286 6.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9275 0.8554 5.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2189 2.0794 7.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4749 1.0630 5.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3693 2.5972 4.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4611 -0.1343 3.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8061 0.8178 3.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1677 2.7126 1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1375 3.3114 2.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2176 3.6259 1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9172 0.7659 3.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2954 3.2568 1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5585 2.4648 2.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3137 0.4177 1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5517 1.6745 0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2639 1.7622 -1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8870 2.9004 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9426 2.2922 -1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7161 -0.4042 1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5232 -0.5354 1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5209 0.9317 0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6181 -1.0850 -1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4647 -1.6937 -2.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3075 -3.6133 -1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4337 -3.5800 -1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5537 -4.6218 -3.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9980 -3.3201 -4.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6983 -5.0050 -4.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3244 -7.0608 -1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7729 -4.4644 -5.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7251 -4.0414 -3.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8268 -2.2480 -5.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5688 -2.1370 -5.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0340 0.7469 -3.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2729 -0.0950 -4.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9838 0.3418 -4.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2763 -2.2664 -2.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7221 -0.9674 -3.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9102 -0.3101 -1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8582 0.7061 -2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 -2.5551 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1446 -1.4480 1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5145 -2.1276 1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 8 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 18 19 1 0 0 0 0 32 31 1 0 0 0 0 4 2 1 0 0 0 0 2 10 1 0 0 0 0 8 7 1 0 0 0 0 31 30 1 0 0 0 0 21 22 1 1 0 0 0 30 28 1 0 0 0 0 28 29 1 1 0 0 0 15 13 1 0 0 0 0 19 61 1 1 0 0 0 27 26 1 0 0 0 0 13 14 1 1 0 0 0 26 21 1 0 0 0 0 8 9 1 1 0 0 0 21 20 1 0 0 0 0 4 5 1 1 0 0 0 18 32 1 0 0 0 0 2 1 1 1 0 0 0 15 16 1 0 0 0 0 2 3 1 6 0 0 0 13 32 1 0 0 0 0 10 49 1 6 0 0 0 18 17 2 0 0 0 0 21 23 1 6 0 0 0 17 16 1 0 0 0 0 32 33 1 6 0 0 0 8 10 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 19 28 1 0 0 0 0 7 6 1 0 0 0 0 19 20 1 0 0 0 0 6 4 1 0 0 0 0 28 27 1 0 0 0 0 15 57 1 6 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 17 60 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 5 41 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 25 67 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 4 40 1 0 0 0 0 M END > NP0023969 > NP-MRD > [H]OC(=O)[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]2([H])C1([H])[H])C([H])([H])[H] > InChI=1S/C30H48O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,26+,27+,28-,29+,30+/m0/s1 > JZFSMVXQUWRSIW-FWXFQHTDSA-N > C30H48O3 > 456.7003 > 456.360345402 > 3 > 81 > 54.64412076900902 > 1 > 2 > 0 > 0 > (2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid > 7.19 > 6.594833433333333 > -5.92 > 0 > 5 > -1 > 19.489433291560097 > 4.615417665120949 > -0.8351234172961267 > 57.53 > 133.62449999999998 > 1 > 0 > 5.50e-04 g/l > 3-Epikatonic acid > 0 > NP0023969 > 3-Epikatonic acid $$$$