Mrv1652306242120043D 65 67 0 0 0 0 999 V2000 -7.7838 0.6078 0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2195 0.0475 -0.2067 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9206 0.3405 -0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8475 -0.4682 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1546 -1.6043 0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -0.2051 -0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4237 -1.0127 -0.1119 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2209 -0.7825 1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5403 -2.3414 -0.4476 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1718 -0.5449 -0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.0022 -0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2632 -2.0316 0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.5137 -1.2555 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9217 -1.5555 -1.8681 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2041 0.0949 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7372 1.2502 0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4180 -0.4018 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3496 0.1805 0.8557 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8003 0.0426 2.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7387 1.4847 0.5766 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8360 1.4628 -0.2494 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5107 1.1080 -1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6296 0.2823 0.3357 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9752 0.0183 -0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6014 0.1609 1.7385 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6859 -0.5821 0.8373 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3471 0.8046 -1.3666 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2993 1.5887 -1.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0708 2.5624 -2.5998 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6166 1.3775 -1.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7134 2.2433 -1.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3631 -0.1587 1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4312 1.4853 0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0008 0.9762 1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2250 -1.4726 1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5766 -1.7202 1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2565 -2.5691 0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9636 -0.0490 1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2367 -0.2479 1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2593 -1.6885 1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9127 -2.8356 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2719 0.2238 -1.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1060 -2.7201 0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6858 -1.6087 1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5811 -2.7117 0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9296 0.2966 -1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3589 -2.3556 -1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8728 1.7330 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5086 2.0128 0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3482 0.8748 1.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7422 -1.2663 -0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4207 1.0060 2.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5910 -0.3576 2.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9813 -0.7003 2.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4232 2.3865 -0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9678 1.8473 -2.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9110 0.1203 -1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4284 1.1012 -1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4082 1.0127 -0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9597 -0.6082 -1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7000 -0.3968 0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 -1.6295 1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0939 2.8863 -1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3040 2.9037 -2.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5637 1.6182 -2.3089 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 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 1 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 18 17 1 6 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 6 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 3 2 0 0 0 0 26 18 1 0 0 0 0 26 23 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 6 0 0 0 14 47 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 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 21 55 1 6 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 26 62 1 6 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 M END > NP0014529 > NP-MRD > [H]O[C@@]([H])(C(=C(/[H])[C@](O[H])(C1=C(C(OC([H])([H])[H])=C(C(=O)O1)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])C(=C(/[H])[C@@]1(O[C@]([H])(C([H])([H])[H])[C@]2(O[C@@]12[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H] > InChI=1S/C24H34O7/c1-12(10-22(6,27)19-14(3)18(28-9)15(4)20(26)29-19)17(25)13(2)11-23(7)21-24(8,31-21)16(5)30-23/h10-11,16-17,21,25,27H,1-9H3/b12-10+,13-11+/t16-,17+,21+,22+,23+,24-/m1/s1 > YAEGHQJYDLCTMR-JKQIFROUSA-N > C24H34O7 > 434.529 > 434.230453435 > 6 > 65 > 47.74144165439257 > 1 > 2 > 0 > 1 > 6-[(2S,3E,5S,6E)-2,5-dihydroxy-4,6-dimethyl-7-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-3,6-dien-2-yl]-4-methoxy-3,5-dimethyl-2H-pyran-2-one > 2.96 > 2.225102187666667 > -4.15 > 1 > 3 > 0 > 14.101157183785048 > 13.223130963095358 > -3.232816738647064 > 97.75 > 119.06779999999999 > 6 > 1 > 3.07e-02 g/l > 6-[(2S,3E,5S,6E)-2,5-dihydroxy-4,6-dimethyl-7-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-3,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one > 0 > NP0014529 > Penicyrone B $$$$