Mrv1652309112222092D 45 48 0 0 1 0 999 V2000 4.9830 -1.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2939 -0.7929 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1111 -0.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6175 -1.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4347 -1.2185 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7456 -0.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9411 -1.8698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4474 -2.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5924 -1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2897 -2.3762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7875 -0.1416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0168 0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3340 1.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6826 0.6076 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4850 1.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8705 0.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 0.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6190 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4311 -0.7991 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7114 -1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9629 -0.1684 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3228 -0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5266 0.2673 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8069 -0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9948 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1827 -0.2182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3492 -0.8489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0689 -1.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7433 -1.7701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6007 -2.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3204 -3.0315 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0963 -3.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4555 -2.7512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0401 -3.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5719 -4.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2916 -5.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3840 -4.2929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0976 0.5577 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9098 0.7029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4342 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2793 1.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 1.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 1.0432 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7781 1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5902 1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 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 1 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 11 2 1 6 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 1 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 1 0 0 0 19 21 1 0 0 0 0 11 21 1 0 0 0 0 14 21 1 0 0 0 0 21 22 1 6 0 0 0 17 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 1 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 6 0 0 0 31 33 1 6 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 26 38 1 0 0 0 0 38 39 1 6 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 23 43 1 0 0 0 0 43 44 1 6 0 0 0 44 45 1 0 0 0 0 16 45 1 0 0 0 0 M END > NP0319228 > NP-MRD > C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)C[C@@H](OC(=O)C[C@@](C)(O)CC(O)=O)[C@H](O)C(C)(C)[C@@H]1CC3 > InChI=1S/C36H60O9/c1-20(10-13-26(37)32(4,5)43)21-14-15-35(8)22-11-12-25-31(2,3)30(42)24(45-29(41)19-33(6,44)18-28(39)40)17-34(25,7)23(22)16-27(38)36(21,35)9/h20-21,24-27,30,37-38,42-44H,10-19H2,1-9H3,(H,39,40)/t20-,21-,24-,25+,26-,27+,30+,33+,34-,35+,36+/m1/s1 > SWRXIGFQDQTNKP-WEYFBGBOSA-N > C36H60O9 > 636.867 > 636.423733512 > 8 > 105 > 72.7607233335739 > 0 > 6 > 0 > 0 > (3S)-5-{[(2S,4R,5R,7R,11S,14R,15R,16S)-14-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-5,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid > 3.1767489199999965 > 1 > 4 > -1 > 13.46851841454431 > 3.799074516538906 > -0.29498582711192134 > 164.75 > 170.41480000000004 > 11 > 0 > (3S)-5-{[(2S,4R,5R,7R,11S,14R,15R,16S)-14-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-5,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid > 0 > NP0319228 > (3s)-5-{[(1r,3as,5ar,7r,8r,9as,11s,11ar)-1-[(2r,5r)-5,6-dihydroxy-6-methylheptan-2-yl]-7,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid $$$$