Mrv1652304282212392D 35 38 0 0 1 0 999 V2000 -3.8560 1.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4080 1.8769 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1531 2.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 2.8330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7941 2.2199 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0490 1.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9871 2.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7322 3.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2842 3.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0912 3.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 3.3476 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3732 2.7345 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6281 1.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4351 1.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2399 2.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3805 3.0701 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2943 3.8905 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5127 4.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9074 4.4426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0950 2.6576 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0950 1.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8094 1.4201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3805 1.4201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8094 3.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5239 2.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2384 3.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2384 3.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9529 2.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6673 3.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9529 1.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4101 4.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2421 1.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9283 2.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3527 3.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2150 1.7053 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 3 4 1 0 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 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 6 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 0 0 0 0 12 15 1 6 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 11 18 1 0 0 0 0 17 19 1 1 0 0 0 16 20 1 6 0 0 0 20 21 1 1 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 11 31 1 1 0 0 0 5 32 1 6 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 2 35 1 6 0 0 0 M END > NP0066380 > NP-MRD > CC(C)C(=C)CC[C@H]([C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3)C(O)=O > InChI=1S/C31H50O4/c1-18(2)19(3)9-10-20(27(34)35)26-23(32)17-31(8)22-11-12-24-28(4,5)25(33)14-15-29(24,6)21(22)13-16-30(26,31)7/h18,20,23-26,32-33H,3,9-17H2,1-2,4-8H3,(H,34,35)/t20-,23-,24+,25+,26+,29-,30-,31+/m1/s1 > XADJANKGURNTIA-YEXRKOARSA-N > C31H50O4 > 486.737 > 486.37091009 > 4 > 85 > 58.352892799829874 > 1 > 3 > 0 > 0 > (2R)-2-[(2S,5S,7R,11R,13R,14R,15R)-5,13-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid > 5.39 > 5.678585907666669 > -4.94 > 1 > 4 > -1 > 14.901633417331983 > 4.773537913062996 > -0.8069747832914828 > 77.76 > 141.3046 > 6 > 0 > 5.61e-03 g/l > (2R)-2-[(2S,5S,7R,11R,13R,14R,15R)-5,13-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid > 0 > NP0066380 > Tumulosic acid $$$$