Mrv1652306242120043D 50 52 0 0 0 0 999 V2000 -3.6721 1.7562 -2.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1135 1.2883 -0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3518 1.7381 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7328 1.3416 1.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9459 1.7491 1.5610 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9369 0.5205 1.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7333 0.1006 1.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8795 -0.7229 2.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3063 0.4797 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9978 0.0188 -0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5833 0.3245 -1.5811 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2194 -0.7577 0.3381 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0538 -1.3105 0.0612 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1440 -0.5632 0.7811 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2442 0.8513 0.2295 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5210 1.3823 0.3395 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7396 0.7712 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0094 1.2853 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1508 1.7476 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6590 3.0618 -0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8631 4.0340 -0.6608 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9813 3.2872 -0.9385 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6829 -0.5826 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4400 -1.2436 0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4688 -2.5748 0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2023 -3.2239 1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0777 -4.0568 2.0122 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0703 -2.7839 0.2126 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1875 -3.3955 0.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2932 -3.4852 -0.9903 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7061 2.3202 -1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4378 2.4624 -2.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5228 0.9101 -2.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9369 2.3734 -0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0616 2.5993 2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2690 0.2263 2.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 -1.0692 2.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2381 -1.0534 -1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9374 -0.4268 1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 0.7945 -0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5271 1.5371 0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5361 2.6013 -0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9842 0.9601 -0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7595 2.6685 -0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5778 -1.1705 0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4188 -3.1369 0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3301 -3.2758 1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0904 -2.9862 0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2306 -4.4973 0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7793 -2.8742 -1.5648 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 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 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 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 17 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 6 0 0 0 9 2 1 0 0 0 0 28 13 1 0 0 0 0 24 14 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 3 34 1 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 8 37 1 0 0 0 0 13 38 1 6 0 0 0 14 39 1 1 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 25 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > NP0014514 > NP-MRD > [H]OC(=O)C([H])=C([H])C1=C([H])C2=C([H])C(=O)[C@@](O[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C3=C(O[H])C([H])=C(O[H])C([H])=C3C([H])([H])[H])[C@]2([H])C([H])([H])O1 > InChI=1S/C21H20O9/c1-10-5-12(22)8-15(23)18(10)20(27)30-19-14-9-29-13(3-4-17(25)26)6-11(14)7-16(24)21(19,2)28/h3-8,14,19,22-23,28H,9H2,1-2H3,(H,25,26)/b4-3+/t14-,19+,21+/m1/s1 > ZDFHVFVPRFCIRZ-RFVSGWPVSA-N > C21H20O9 > 416.382 > 416.110732224 > 8 > 50 > 41.14947862164363 > 1 > 4 > 0 > 1 > 3-[(7R,8S,8aS)-8-(2,4-dihydroxy-6-methylbenzoyloxy)-7-hydroxy-7-methyl-6-oxo-6,7,8,8a-tetrahydro-1H-isochromen-3-yl]prop-2-enoic acid > 2.24 > 2.2921092026666674 > -3.87 > 0 > 3 > -1 > 8.6967377115148 > 3.9414893130623634 > -3.990387828093696 > 150.59 > 106.97769999999998 > 5 > 1 > 5.56e-02 g/l > 3-[(7R,8S,8aS)-8-(2,4-dihydroxy-6-methylbenzoyloxy)-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-3-yl]prop-2-enoic acid > 0 > NP0014514 > Pinazaphilone B $$$$