Mrv2104 09262209242D 58 63 0 0 0 0 999 V2000 -11.0707 -0.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3563 -0.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6418 -0.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6418 -1.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3563 -1.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0707 -1.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2128 -0.5045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4984 -0.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4984 0.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2128 1.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9273 0.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9273 -0.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7839 -0.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0694 -0.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0694 0.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7839 1.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7852 -1.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7852 -0.0920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7852 -2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2128 1.9704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7839 1.9704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3550 -0.5045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6405 -0.0920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9260 -0.5045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6405 0.7329 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9260 1.1454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2115 0.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2115 -0.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3550 1.1454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9260 1.9704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7826 -0.0920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0681 -0.5045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0681 -1.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3537 -1.7420 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3607 -1.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3607 -0.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3537 -0.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3537 0.7329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0752 -0.0920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0752 -1.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3537 -2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4971 -0.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4971 1.1454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4971 1.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2115 2.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2115 3.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4971 3.6204 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7826 3.2079 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7826 2.3829 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9260 3.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9260 4.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4971 4.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0681 3.6204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0681 1.9704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7852 0.7329 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.9602 0.7329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6102 0.7329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7852 1.5579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 8 13 1 0 0 0 0 9 16 1 0 0 0 0 12 3 1 0 0 0 0 6 17 1 0 0 0 0 17 19 1 0 0 0 0 10 20 2 0 0 0 0 16 21 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 14 22 1 0 0 0 0 22 23 1 0 0 0 0 23 25 1 1 0 0 0 25 26 1 1 0 0 0 26 27 1 1 0 0 0 27 28 1 0 0 0 0 23 24 1 0 0 0 0 28 24 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 31 32 1 0 0 0 0 34 35 1 6 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 32 1 0 0 0 0 32 33 1 1 0 0 0 33 34 1 1 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 35 40 1 0 0 0 0 34 41 1 0 0 0 0 31 42 1 0 0 0 0 42 28 1 0 0 0 0 27 43 1 0 0 0 0 43 44 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 6 0 0 0 48 49 1 6 0 0 0 49 44 1 6 0 0 0 46 50 1 0 0 0 0 50 51 1 0 0 0 0 47 52 1 0 0 0 0 48 53 1 0 0 0 0 49 54 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 1 18 1 0 0 0 0 18 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 2 0 0 0 0 55 58 2 0 0 0 0 M END > PHUB002490 > phytohub > COC1=C(OS(O)(=O)=O)C=C(C=C1)C1CC(=O)C2=C(O1)C=C(O[C@@H]1OC(CO[C@@H]3O[C@@H](C)C(O)C(O)C3O)C(OC3OC(CO)[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]1O)C=C2O > InChI=1/C34H44O23S/c1-11-23(38)25(40)28(43)32(51-11)50-10-21-31(56-34-29(44)26(41)24(39)20(9-35)54-34)27(42)30(45)33(55-21)52-13-6-14(36)22-15(37)8-17(53-19(22)7-13)12-3-4-16(49-2)18(5-12)57-58(46,47)48/h3-7,11,17,20-21,23-36,38-45H,8-10H2,1-2H3,(H,46,47,48)/t11-,17?,20?,21?,23?,24-,25?,26-,27+,28?,29-,30-,31?,32+,33+,34?/s2 > YRPFJEUYRCKUJR-NUGJECMENA-N > C34H44O23S > 852.76 > 852.199408851 > -0.81 > -1.84 > 1.22e+01 g/l $$$$