6857794 CDK 1116211528 47 51 0 0 0 0 0 0 0 0999 V2000 5.8957 -3.6976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4550 -2.2159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9799 -3.0731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5199 -1.7204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6137 -0.6765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9943 0.3220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0082 0.2849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1329 -2.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1184 -1.8160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7406 -2.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7539 -3.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3368 -4.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5783 -2.7953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0130 -3.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0262 -2.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 -3.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9392 -2.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8330 -4.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8634 -4.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2755 -2.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3594 -2.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0262 -1.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4550 -1.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7406 -0.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1679 -2.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2057 -0.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7273 -0.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2124 -0.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4682 0.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5288 -2.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9153 -1.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0012 1.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4544 1.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 -1.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2261 1.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6345 -0.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7575 -2.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4164 1.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8262 1.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3442 -1.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0067 2.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0633 -1.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3346 -2.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4219 3.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0123 4.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4275 4.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1873 4.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 23 1 0 0 0 0 3 21 1 0 0 0 0 4 21 2 0 0 0 0 5 22 2 0 0 0 0 6 28 1 0 0 0 0 6 32 1 0 0 0 0 7 27 1 0 0 0 0 8 37 1 0 0 0 0 9 37 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 17 1 1 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 15 20 2 0 0 0 0 15 22 1 0 0 0 0 16 20 1 0 0 0 0 17 25 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 30 2 0 0 0 0 26 28 2 0 0 0 0 26 31 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 30 37 1 0 0 0 0 31 36 1 0 0 0 0 32 35 1 0 0 0 0 32 38 1 0 0 0 0 32 39 1 0 0 0 0 33 35 2 0 0 0 0 36 40 2 0 0 0 0 38 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 41 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 M END > CHEBI:184051 > Garcinolic acid > 2 > (4R)-4-[(E)-3-carboxybut-2-enyl]-14-hydroxy-6,6,18-trimethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-12-oxo-2,5,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(13),10,14,16,20-pentaene-4-carboxylic acid > C38H46O9 > 646.777 > 646.31418 > 0 > O1C(C2C3(OC4=C(C(=O)C3=CCC2)C(O)=C5C(OC(C=C5)(CCC=C(C)C)C)=C4CC=C(C)C)[C@]1(C/C=C(\C)/C(O)=O)C(O)=O)(C)C > InChI=1S/C38H46O9/c1-21(2)11-10-18-36(8)19-17-24-29(39)28-30(40)26-12-9-13-27-35(6,7)47-37(34(43)44,20-16-23(5)33(41)42)38(26,27)46-32(28)25(31(24)45-36)15-14-22(3)4/h11-12,14,16-17,19,27,39H,9-10,13,15,18,20H2,1-8H3,(H,41,42)(H,43,44)/b23-16+/t27?,36?,37-,38?/m0/s1 > VDSCKSOYNLTQSY-VGJPRPLGSA-N $$$$