Mrv1652306242117493D 43 43 0 0 0 0 999 V2000 -2.4763 -2.6622 0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5253 -1.6862 1.0677 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6532 -0.3804 0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5421 0.4879 1.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3374 0.0537 2.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7121 1.7323 0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5756 2.6330 1.2923 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0283 2.1037 -0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1744 1.2506 -1.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4656 1.7068 -2.3407 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5108 1.9731 -3.3017 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9432 -0.0180 -0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0476 -0.9635 -1.2251 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2350 -1.2798 -0.5879 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8597 -2.4043 -1.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3224 -0.3572 -0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9728 0.2437 -1.4669 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7988 -0.0037 0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9166 0.9465 0.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4432 1.2587 2.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4150 1.4705 -0.0449 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7240 -2.5510 -0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4618 -2.4348 1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1737 -3.6234 0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3538 -0.3551 2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8212 -0.6950 2.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6335 0.9045 2.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7624 3.5689 1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1564 3.1057 -0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4178 1.2492 -2.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1974 2.8176 -2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9898 1.0477 -3.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1766 -0.6834 -2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5830 -1.9540 -1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0962 -1.8642 0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3808 -3.1350 -0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1114 -2.8081 -2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6056 -1.8559 -2.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9232 -0.2083 -1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3854 -0.3764 1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6357 1.6478 2.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3476 1.8699 2.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8052 0.2280 2.6914 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 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 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 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 12 3 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 1 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 M END > NP0003657 > NP-MRD > [H]O\C(=C(\[H])C(=O)C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C1=C(C([H])=C(O[H])C(=C1OC([H])([H])[H])C([H])([H])[H])C([H])([H])O[H] > InChI=1S/C16H22O5/c1-9(14(19)6-10(2)18)5-13-12(8-17)7-15(20)11(3)16(13)21-4/h6-7,9,17,19-20H,5,8H2,1-4H3/b14-6-/t9-/m1/s1 > VMNFFGLULPDOOU-UHFFFAOYSA-N > C16H22O5 > 294.347 > 294.146723808 > 5 > 43 > 31.63193577752877 > 1 > 3 > 0 > 1 > (3Z,5R)-4-hydroxy-6-[4-hydroxy-6-(hydroxymethyl)-2-methoxy-3-methylphenyl]-5-methylhex-3-en-2-one > 1.72 > 2.0952026146666665 > -3.68 > 0 > 1 > 0 > 10.176782244916327 > 9.171362743634935 > -2.829305037389318 > 86.99000000000001 > 82.63209999999998 > 6 > 1 > 6.10e-02 g/l > (3Z,5R)-4-hydroxy-6-[4-hydroxy-6-(hydroxymethyl)-2-methoxy-3-methylphenyl]-5-methylhex-3-en-2-one > 0 > NP0003657 > Tagetenolone $$$$