Mrv1652302242222082D 46 50 0 0 1 0 999 V2000 -0.1310 -5.1280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5436 -4.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3243 -4.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5675 -5.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8192 -4.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3443 -3.5851 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7832 -2.9803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5560 -3.8282 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1763 -4.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1257 -3.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1873 -2.5408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9757 -2.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5804 -2.2228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5998 -1.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4174 -1.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2332 -2.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6457 -2.8171 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1105 -3.4987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4707 -2.8171 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8832 -3.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8832 -2.1026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7082 -2.1026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1207 -2.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9457 -2.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3582 -2.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1832 -2.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5957 -2.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1832 -3.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3582 -3.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7082 -3.5316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4707 -1.3881 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1852 -0.9756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8997 -1.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6141 -0.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3286 -1.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0431 -0.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7575 -1.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4720 -0.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1865 -1.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9010 -0.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1546 -2.1728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6457 -1.3881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9313 -0.9756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0582 -0.6737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5850 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5314 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 1 0 0 0 6 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 6 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 1 0 0 0 12 13 1 0 0 0 0 11 14 1 6 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 6 17 1 0 0 0 0 17 18 1 1 0 0 0 17 19 1 0 0 0 0 19 20 1 1 0 0 0 19 21 1 0 0 0 0 21 22 1 6 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 23 30 2 0 0 0 0 21 31 1 0 0 0 0 31 32 1 1 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 33 41 2 0 0 0 0 31 42 1 0 0 0 0 16 42 1 0 0 0 0 42 43 1 1 0 0 0 42 44 1 0 0 0 0 31 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 M END > NP0044598 > NP-MRD > [H][C@]12C3=C[C@](O)(CO)C[C@]4(O)C(=O)C(C)=C[C@@]4([H])[C@@]3(O)[C@H](C)[C@@H](OC(=O)C3=CC=CC=C3)[C@@]1(OC(=O)CCCCCCC)C2(C)C > InChI=1S/C35H46O9/c1-6-7-8-9-13-16-26(37)44-35-27(31(35,4)5)24-18-32(40,20-36)19-33(41)25(17-21(2)28(33)38)34(24,42)22(3)29(35)43-30(39)23-14-11-10-12-15-23/h10-12,14-15,17-18,22,25,27,29,36,40-42H,6-9,13,16,19-20H2,1-5H3/t22-,25-,27-,29-,32-,33-,34-,35-/m1/s1 > ZXDQDKMZRZAECO-FVCLZUETSA-N > C35H46O9 > 610.744 > 610.314183061 > 7 > 90 > 65.61621712439211 > 0 > 4 > 0 > 0 > (1S,2S,6R,8S,11S,13S,14R,15R)-1,6,8-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(octanoyloxy)-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,9-dien-14-yl benzoate > 3.70 > 4.080689105666666 > -4.96 > 1 > 5 > 0 > 13.349094020396603 > 12.470171360520798 > -3.093506315824394 > 150.59 > 163.63630000000003 > 12 > 0 > 6.72e-03 g/l > (1S,2S,6R,8S,11S,13S,14R,15R)-1,6,8-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(octanoyloxy)-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,9-dien-14-yl benzoate > 0 > NP0044598 > Wikstrocin B $$$$