Mrv1652302242222082D 47 51 0 0 1 0 999 V2000 1.5675 -5.7081 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 0.5436 -4.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1310 -5.1280 0.0000 O 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 0 0 0 0 0 0 0 0 0 0 -0.9553 -2.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6003 -2.7538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4174 -1.9797 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1743 -1.1913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2332 -2.1026 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7685 -2.7843 0.0000 H 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 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 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 3 8 1 0 0 0 0 8 9 1 6 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 1 0 0 0 18 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 1 6 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 24 31 2 0 0 0 0 22 32 1 0 0 0 0 32 33 1 1 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 40 41 1 0 0 0 0 34 42 2 0 0 0 0 32 43 1 0 0 0 0 16 43 1 0 0 0 0 43 44 1 1 0 0 0 43 45 1 0 0 0 0 32 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 M END > NP0044597 > NP-MRD > [H][C@]12[C@]3([H])[C@@H](O)C(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/c1-6-7-8-9-13-16-25(37)44-35-28(32(35,4)5)26-27(38)23(19-36)18-33(41)24(17-20(2)29(33)39)34(26,42)21(3)30(35)43-31(40)22-14-11-10-12-15-22/h10-12,14-15,17-18,21,24,26-28,30,36,38,41-42H,6-9,13,16,19H2,1-5H3/t21-,24-,26+,27+,28-,30-,33-,34+,35-/m1/s1 > PHUYHZVUYBGTQF-PUZDGFOXSA-N > C35H46O9 > 610.744 > 610.314183061 > 7 > 90 > 66.5043247967496 > 0 > 4 > 0 > 0 > (1R,2S,6R,9R,10R,11R,13S,14R,15R)-1,6,9-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(octanoyloxy)-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,7-dien-14-yl benzoate > 3.82 > 4.045574806666667 > -5.09 > 1 > 5 > 0 > 13.715649741004984 > 12.248621180681143 > -2.768240764401142 > 150.59 > 163.64550000000006 > 12 > 0 > 4.96e-03 g/l > (1R,2S,6R,9R,10R,11R,13S,14R,15R)-1,6,9-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(octanoyloxy)-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,7-dien-14-yl benzoate > 0 > NP0044597 > Wikstrocin A $$$$