Mrv1652304282201192D 61 68 0 0 1 0 999 V2000 4.2475 2.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5278 1.3777 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9960 0.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1838 0.8922 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9035 1.6682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4354 2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0914 1.8134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5596 1.1827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8399 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6520 0.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7475 1.3279 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4672 2.1038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9990 2.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8111 2.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3574 2.0770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5867 1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0962 0.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8637 2.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6883 2.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9686 3.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7611 3.7068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3173 3.9838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6344 3.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1073 2.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9451 0.5269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6232 2.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1551 3.0748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3399 1.2325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8717 1.8632 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5914 2.6391 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1232 3.2699 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9354 3.1246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2157 2.3487 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6838 1.7180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0278 2.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4672 3.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1869 4.5313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7187 5.1620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4384 5.9379 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6263 6.0831 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0945 5.4524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3748 4.6765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2823 5.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7505 4.9669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9384 5.1121 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4066 4.4814 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5945 4.6266 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3142 5.4026 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8460 6.0333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6581 5.8881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5657 6.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7536 6.9544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5021 5.5478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0626 3.9959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6869 3.7055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3460 6.8590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9702 6.5686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5308 5.0168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8429 4.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0308 4.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7793 2.7844 0.0000 O 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 4 3 1 1 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 1 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 7 14 1 6 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 11 17 1 0 0 0 0 15 18 1 6 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 22 23 1 0 0 0 0 18 23 1 0 0 0 0 12 24 1 6 0 0 0 11 25 1 6 0 0 0 5 26 1 6 0 0 0 26 27 2 0 0 0 0 2 28 1 6 0 0 0 29 28 1 6 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 29 34 1 0 0 0 0 33 35 1 1 0 0 0 32 36 1 1 0 0 0 37 36 1 6 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 37 42 1 0 0 0 0 41 43 1 6 0 0 0 43 44 1 0 0 0 0 45 44 1 1 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 45 50 1 0 0 0 0 49 51 1 1 0 0 0 51 52 1 0 0 0 0 48 53 1 1 0 0 0 47 54 1 1 0 0 0 46 55 1 6 0 0 0 40 56 1 6 0 0 0 39 57 1 6 0 0 0 38 58 1 1 0 0 0 31 59 1 6 0 0 0 59 60 1 0 0 0 0 30 61 1 6 0 0 0 M END > NP0052159 > NP-MRD > CO[C@H]1[C@@H](O)[C@@H](O[C@H]2CC[C@@]3(C=O)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O > InChI=1S/C42H64O19/c1-18-35(61-38-33(51)31(49)29(47)26(60-38)16-56-37-32(50)30(48)28(46)25(14-43)59-37)36(54-3)34(52)39(57-18)58-21-6-10-41(17-44)20(13-21)4-5-24-23(41)7-9-40(2)22(8-11-42(24,40)53)19-12-27(45)55-15-19/h12,17-18,20-26,28-39,43,46-53H,4-11,13-16H2,1-3H3/t18-,20-,21+,22-,23+,24-,25-,26-,28+,29+,30+,31+,32-,33-,34-,35+,36+,37-,38+,39-,40-,41-,42+/m1/s1 > WPNLWBRKPZXVGD-BLHNLERASA-N > C42H64O19 > 872.955 > 872.404179841 > 18 > 125 > 90.35235987545008 > 0 > 9 > 0 > 0 > (1S,2R,5S,7R,10R,11S,14R,15R)-11-hydroxy-5-{[(2S,3R,4S,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde > -0.57 > -1.5220395329999992 > -3.02 > 1 > 8 > 0 > 11.780294948197588 > 7.182625158507416 > -3.6483773177512537 > 290.05 > 204.87980000000002 > 11 > 0 > 8.36e-01 g/l > (1S,2R,5S,7R,10R,11S,14R,15R)-11-hydroxy-5-{[(2S,3R,4S,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde > 0 > NP0052159 > Thevetin A $$$$