Mrv1652306192122033D 67 70 0 0 0 0 999 V2000 5.1462 0.7290 0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9045 0.6244 -0.4503 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4438 1.9342 -0.8163 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 2.5437 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2221 2.0420 1.1249 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2184 3.8912 -0.4345 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6747 4.7540 0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 5.1687 1.5989 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3477 4.9898 0.4736 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3216 5.6669 1.5616 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6621 4.6613 2.6707 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5745 3.6872 2.1291 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8291 2.6138 3.0384 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7568 1.6611 2.4909 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3885 0.9583 1.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3590 0.0653 0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1267 -0.7080 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9143 -0.5830 -0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6455 -1.3771 -2.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4792 -2.1685 -2.5483 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3258 -1.1614 -2.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0680 -1.8662 -4.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3025 -2.5266 -4.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6797 -3.1865 -5.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8256 -3.1984 -6.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0703 -3.7995 -7.5909 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2916 -4.5166 -7.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4065 -2.5489 -6.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7853 -1.8910 -5.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4945 -0.2589 -2.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2582 0.4774 -1.0861 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9448 0.3020 -0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1753 1.0667 0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5018 3.1635 4.3141 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6961 2.1407 5.3051 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6492 4.2740 4.9257 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3484 4.8938 6.0174 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3084 5.3415 3.8821 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4398 6.3105 4.4661 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9291 1.2501 1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5396 -0.2639 0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9239 1.3052 -0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1160 0.0483 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1465 0.0998 -1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4738 3.7588 -1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0858 4.4071 -0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2902 6.5015 1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2403 6.0864 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2593 4.1445 2.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8995 2.0907 3.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3091 -0.0254 1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8907 -1.3963 -0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9831 -2.5477 -3.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6438 -3.6834 -5.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3243 -4.9489 -8.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3415 -5.3410 -6.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1531 -3.8486 -7.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0843 -2.5597 -7.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7583 -1.4049 -5.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4662 0.0040 -2.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 1.7455 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4996 3.5549 4.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1677 1.4139 4.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7309 3.8601 5.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6636 4.1512 6.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2259 5.8645 3.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8392 6.5285 5.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 36 37 1 0 0 0 0 10 9 1 0 0 0 0 6 7 1 0 0 0 0 1 2 1 0 0 0 0 15 16 2 0 0 0 0 7 9 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 3 4 1 0 0 0 0 32 33 2 0 0 0 0 33 15 1 0 0 0 0 32 18 1 0 0 0 0 7 8 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 2 3 1 0 0 0 0 38 36 1 0 0 0 0 32 31 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 21 30 2 0 0 0 0 30 31 1 0 0 0 0 36 34 1 0 0 0 0 34 13 1 0 0 0 0 22 23 2 0 0 0 0 13 12 1 0 0 0 0 23 24 1 0 0 0 0 12 11 1 0 0 0 0 24 25 2 0 0 0 0 11 38 1 0 0 0 0 25 28 1 0 0 0 0 28 29 2 0 0 0 0 29 22 1 0 0 0 0 21 22 1 0 0 0 0 13 14 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 15 14 1 0 0 0 0 34 35 1 0 0 0 0 19 20 2 0 0 0 0 38 39 1 0 0 0 0 11 10 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 39 67 1 0 0 0 0 38 66 1 6 0 0 0 13 50 1 1 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 1 0 0 0 34 62 1 6 0 0 0 35 63 1 0 0 0 0 36 64 1 1 0 0 0 37 65 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 33 61 1 0 0 0 0 30 60 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 M END > NP0028060 > NP-MRD > [H]O[C@]1([H])[C@@]([H])(OC2=C([H])C([H])=C3C(=O)C(=C([H])OC3=C2[H])C2=C([H])C([H])=C(OC([H])([H])[H])C([H])=C2[H])O[C@@]([H])(C([H])([H])OC(=O)C([H])([H])C(=O)OC([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H] > InChI=1S/C27H28O12/c1-3-35-21(28)11-22(29)37-13-20-24(31)25(32)26(33)27(39-20)38-16-8-9-17-19(10-16)36-12-18(23(17)30)14-4-6-15(34-2)7-5-14/h4-10,12,20,24-27,31-33H,3,11,13H2,1-2H3/t20-,24-,25+,26-,27-/m0/s1 > WBHHUJMFEZNDBL-NBBGBEJASA-N > C27H28O12 > 544.509 > 544.158076342 > 10 > 67 > 54.95105340804872 > 0 > 3 > 0 > 0 > 1-ethyl 3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl propanedioate > 1.85 > 1.4443195409999996 > -3.44 > 1 > 4 > 0 > 12.702267469188058 > 12.081640893042122 > -3.649103025378725 > 167.28000000000003 > 131.34200000000004 > 11 > 0 > 1.97e-01 g/l > 1-ethyl 3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl]methyl propanedioate > 0 > NP0028060 > hirsutissimiside A $$$$