Mrv1652304292203402D 52 56 0 0 1 0 999 V2000 1.8224 -0.8155 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6157 -0.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1020 0.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2040 0.5616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9991 0.3413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2058 -0.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6175 -1.0358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0008 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2075 -1.4764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6192 -2.0548 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8242 -1.8345 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2359 -2.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4426 -3.2115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4408 -2.1925 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2341 -1.3938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4106 -1.3436 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1084 -2.1113 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7451 -2.6359 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6949 -3.4594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0433 -3.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0935 -4.6511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7314 -3.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6889 -1.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4859 -2.6835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0328 -0.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8570 -0.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2378 -1.4159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6246 -0.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5629 -3.0084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 -1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4143 -2.2751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2488 0.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7918 -0.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5874 0.9196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9973 1.3603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5856 1.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3807 1.7183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3789 2.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5839 2.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3772 3.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9655 4.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7605 4.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9672 3.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0274 -0.5952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8207 0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9567 1.0172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0256 0.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5627 -0.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3577 0.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5644 0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9761 1.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1811 1.2225 0.0000 C 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 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 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 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 15 14 1 6 0 0 0 1 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 14 18 1 0 0 0 0 18 19 1 1 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 1 6 0 0 0 17 24 1 1 0 0 0 16 25 1 6 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 14 29 1 6 0 0 0 11 30 1 1 0 0 0 10 31 1 1 0 0 0 9 31 1 6 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 5 34 1 1 0 0 0 4 35 1 6 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 38 43 1 0 0 0 0 1 44 1 6 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 47 52 1 0 0 0 0 M END > NP0080674 > NP-MRD > C[C@H]1[C@@H]2O[C@H]2C(C)(C)C(=O)[C@H](O)[C@@H](OC(=O)C2=CC=CC=C2)C(=C)[C@H](OC(=O)C2=CC=CC=C2)[C@H]2[C@@H](OC(C)=O)[C@](C)(O)[C@H](OC(C)=O)[C@]2(O)C1=O > InChI=1S/C38H42O14/c1-18-26(51-33(44)22-14-10-8-11-15-22)24-31(48-20(3)39)37(7,46)35(49-21(4)40)38(24,47)29(42)19(2)28-32(50-28)36(5,6)30(43)25(41)27(18)52-34(45)23-16-12-9-13-17-23/h8-17,19,24-28,31-32,35,41,46-47H,1H2,2-7H3/t19-,24-,25+,26-,27-,28-,31+,32+,35-,37-,38+/m0/s1 > GGNRKDBHYWEODY-GXRLDEOZSA-N > C38H42O14 > 722.74 > 722.257456032 > 10 > 94 > 72.17682444032123 > 0 > 3 > 0 > 0 > (1S,3S,4S,6S,9R,10S,12R,13S,14R,15S,16S)-14,16-bis(acetyloxy)-12-(benzoyloxy)-1,9,15-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0^{4,6}]hexadecan-10-yl benzoate > 2.50 > 3.765593424333333 > -4.46 > 1 > 5 > 0 > 12.32252502696742 > 11.551666872332973 > -3.702621370562242 > 212.55999999999995 > 177.5079999999999 > 10 > 0 > 2.53e-02 g/l > (1S,3S,4S,6S,9R,10S,12R,13S,14R,15S,16S)-14,16-bis(acetyloxy)-12-(benzoyloxy)-1,9,15-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0^{4,6}]hexadecan-10-yl benzoate > 0 > NP0080674 > (+)-Kansuinin C $$$$