Mrv1652306242117263D 55 57 0 0 0 0 999 V2000 -5.3699 1.8852 1.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3516 0.4895 1.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5487 -0.2126 1.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5883 -1.5049 0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7830 -2.2099 0.7066 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4684 -2.1086 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2630 -1.3761 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2176 -2.0780 -0.4952 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2100 -0.0810 0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9794 0.6827 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9955 1.8854 0.9023 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7688 0.2726 -0.0263 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6246 1.1006 -0.0351 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4008 0.5054 0.8633 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7040 0.2226 0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1908 1.0062 -0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6425 1.1105 -0.9676 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4083 0.3236 -0.1460 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8627 -0.9415 -0.0422 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5976 -1.4538 -1.3287 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8354 -1.8247 0.6937 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1355 -1.9317 -0.0311 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8234 -0.6475 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6773 -0.0195 -1.3021 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6300 -0.1262 0.7683 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5332 -0.9570 0.6867 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2640 1.8151 -1.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 2.8282 -2.0382 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1554 1.3750 -1.4430 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9553 2.4735 -2.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3260 0.2044 -2.1785 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4008 2.1568 1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1725 2.5949 0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7179 2.0595 2.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4420 0.2203 1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9817 -2.7553 1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5392 -3.1270 -0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3125 -1.7496 -0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9312 2.0838 0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5970 1.1518 1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 -0.4645 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7694 0.9031 -2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9226 2.1709 -0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6423 -1.5263 -1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0222 -1.4164 1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4133 -2.8414 0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9969 -2.3948 -1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8458 -2.5944 0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4527 -0.6552 1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9961 -1.8718 0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6990 -0.9486 1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3891 2.7942 -3.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0665 3.3741 -1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9323 2.0908 -2.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3079 0.0376 -2.2069 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 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 6 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 19 26 1 0 0 0 0 16 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 6 0 0 0 9 2 1 0 0 0 0 29 13 1 0 0 0 0 26 15 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 3 35 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 8 38 1 0 0 0 0 13 39 1 1 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > NP0016080 > NP-MRD > [H]OC(=O)C([H])([H])C([H])([H])[C@]1(O[H])OC([H])([H])C2=C(C([H])([H])[C@]([H])(OC(=O)C3=C(O[H])C([H])=C(O[H])C([H])=C3C([H])([H])[H])[C@](O[H])(C2=O)C([H])([H])[H])C1([H])[H] > InChI=1S/C21H24O10/c1-10-5-12(22)7-14(23)17(10)19(27)31-15-6-11-8-21(29,4-3-16(24)25)30-9-13(11)18(26)20(15,2)28/h5,7,15,22-23,28-29H,3-4,6,8-9H2,1-2H3,(H,24,25)/t15-,20-,21-/m0/s1 > UGUYPVZDRVCYAD-JHVJFLLYSA-N > C21H24O10 > 436.413 > 436.136946973 > 9 > 55 > 42.55189786165304 > 1 > 5 > 0 > 1 > 3-[(3S,6S,7S)-6-(2,4-dihydroxy-6-methylbenzoyloxy)-3,7-dihydroxy-7-methyl-8-oxo-3,4,5,6,7,8-hexahydro-1H-2-benzopyran-3-yl]propanoic acid > 0.78 > 1.9684762783333327 > -3.03 > 1 > 3 > -1 > 8.69687620382015 > 3.821962818135709 > -3.9920324440972434 > 170.81999999999996 > 106.06339999999999 > 6 > 1 > 4.11e-01 g/l > 3-[(3S,6S,7S)-6-(2,4-dihydroxy-6-methylbenzoyloxy)-3,7-dihydroxy-7-methyl-8-oxo-1,4,5,6-tetrahydro-2-benzopyran-3-yl]propanoic acid > 0 > NP0016080 > Montagnuphilone C $$$$