Mrv1652306242117273D 68 70 0 0 0 0 999 V2000 0.8687 1.4427 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9818 0.1115 -0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9447 -0.1427 -1.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9955 0.7636 -1.7458 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3600 0.2277 -1.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8086 -0.7765 -2.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9172 -1.2363 -3.4004 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0749 -1.2721 -2.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9781 -0.8161 -1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2307 -1.3676 -1.2539 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5246 0.1824 -0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2204 0.6867 -0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7787 1.7615 0.2739 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5033 1.8654 1.5831 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0255 0.7176 2.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9076 1.7128 1.4155 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3938 0.7046 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5390 0.3174 0.7521 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0190 -0.9666 -0.1019 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3651 -0.5234 -0.4991 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3107 -1.6710 -0.1416 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9830 -2.8263 -0.8060 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7356 -1.2358 -0.3733 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0943 -1.1110 -1.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6768 -2.2061 0.2833 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8946 -1.3575 0.5530 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3810 0.0592 0.3419 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8516 0.9228 1.4690 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5012 0.3453 2.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3499 1.0986 1.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2728 2.1932 1.2957 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9801 -0.0605 0.3336 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1827 1.6314 0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4574 1.3951 1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1755 2.2817 -0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9499 -1.1710 -1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8247 0.9113 -2.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8632 1.7598 -1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1633 -1.9631 -4.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4322 -2.0541 -2.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9928 -1.2117 -0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8424 2.7692 -0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7100 1.5993 0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2511 2.8487 2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9238 0.5707 2.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2609 0.8630 3.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4882 -0.2120 2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0080 -1.1746 1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2881 -1.9337 -0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6293 0.3650 0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 -0.2844 -1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1893 -1.8436 0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5307 -2.7149 -1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1407 -1.4555 -2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4335 -1.6730 -2.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1115 -0.0124 -2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9237 -2.9872 -0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2216 -2.6143 1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6455 -1.5382 -0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3185 -1.5096 1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7182 0.4808 -0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3671 1.2042 3.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5634 -0.2195 2.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3237 -0.2776 3.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7348 0.6042 0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8387 0.6524 2.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6331 2.1775 1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3728 2.3858 0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 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 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 2 19 1 0 0 0 0 19 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 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 6 0 0 0 27 32 1 0 0 0 0 12 5 1 0 0 0 0 32 23 1 0 0 0 0 17 11 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 10 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 1 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 1 0 0 0 22 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 6 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 M END > NP0016197 > NP-MRD > [H]OC1=C([H])C(O[H])=C(C2=C1C(=O)O[C@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@]1(O[C@@]([H])(C([H])([H])C1([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > InChI=1S/C25H36O7/c1-14(7-9-20(28)25(5)11-10-21(32-25)24(3,4)30)6-8-16-17-12-15(2)31-23(29)22(17)19(27)13-18(16)26/h6,13,15,20-21,26-28,30H,7-12H2,1-5H3/b14-6+/t15-,20+,21+,25-/m1/s1 > LOGCDVOTLLOBOP-HTLCBBTNSA-N > C25H36O7 > 448.556 > 448.246103499 > 6 > 68 > 49.47030715768944 > 1 > 4 > 0 > 1 > (3R)-6,8-dihydroxy-5-[(2E,6S)-6-hydroxy-6-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-en-1-yl]-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one > 3.29 > 4.282830898 > -4.49 > 1 > 3 > 0 > 10.317632862652049 > 8.329119097569949 > -3.0939741248413055 > 116.45 > 122.72959999999999 > 7 > 1 > 1.45e-02 g/l > (3R)-6,8-dihydroxy-5-[(2E,6S)-6-hydroxy-6-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-en-1-yl]-3-methyl-3,4-dihydro-2-benzopyran-1-one > 0 > NP0016197 > Verruculide B2 $$$$