Mrv1652304292206472D 61 67 0 0 1 0 999 V2000 8.9645 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5520 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7270 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3145 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 -3.1599 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1395 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4414 -2.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0125 -3.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4895 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1895 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6907 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3480 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7605 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7605 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5855 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7605 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1105 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9520 -0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9022 -0.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9837 -1.1144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1105 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6645 1.8414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1058 1.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7766 1.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5520 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 -1.0164 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 6 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 11 12 1 6 0 0 0 13 12 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 1 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 1 0 0 0 21 23 1 0 0 0 0 16 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 2 0 0 0 0 27 28 1 0 0 0 0 21 28 1 0 0 0 0 28 29 1 6 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 1 0 0 0 33 34 1 0 0 0 0 35 34 1 1 0 0 0 35 36 1 0 0 0 0 36 37 1 6 0 0 0 36 38 1 0 0 0 0 38 39 1 1 0 0 0 38 40 1 0 0 0 0 40 41 1 6 0 0 0 40 42 1 0 0 0 0 42 43 1 1 0 0 0 43 44 1 0 0 0 0 42 45 1 0 0 0 0 35 45 1 0 0 0 0 33 46 2 0 0 0 0 32 47 1 0 0 0 0 27 47 1 0 0 0 0 47 48 1 1 0 0 0 47 49 1 0 0 0 0 49 50 1 1 0 0 0 49 51 1 6 0 0 0 49 52 1 0 0 0 0 52 53 1 1 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 32 55 1 0 0 0 0 18 56 1 6 0 0 0 18 57 1 0 0 0 0 13 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 11 60 1 0 0 0 0 60 61 1 0 0 0 0 2 61 1 0 0 0 0 M END > NP0083880 > NP-MRD > [H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@@H](C)CC[C@@]5(CC[C@@]34C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]1(C)CC[C@H](O[C@@H]1OC[C@@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)C2(C)C > InChI=1S/C41H66O16S/c1-20-10-15-41(35(48)56-34-29(46)28(45)27(44)23(18-42)54-34)17-16-38(5)21(32(41)40(20,7)49)8-9-25-37(4)13-12-26(36(2,3)24(37)11-14-39(25,38)6)55-33-30(47)31(22(43)19-53-33)57-58(50,51)52/h8,20,22-34,42-47,49H,9-19H2,1-7H3,(H,50,51,52)/t20-,22+,23+,24-,25+,26-,27+,28-,29+,30+,31-,32+,33-,34-,37-,38+,39+,40+,41-/m0/s1 > MOWSPDYIKWUHIU-VGMZBUBDSA-N > C41H66O16S > 847.02 > 846.407157219 > 14 > 124 > 89.2608541100166 > 0 > 8 > 0 > 0 > [(2S,3R,4S,5R)-2-{[(3S,4aR,6aR,6bS,8aS,11S,12R,12aS,14aR,14bR)-12-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxidanesulfonic acid > 1.10 > 0.41729043068462535 > -3.62 > 1 > 7 > -1 > 11.936514290398303 > -1.6363603045016788 > -2.9810936801758814 > 259.19999999999993 > 204.17690000000007 > 8 > 0 > 2.05e-01 g/l > [(2S,3R,4S,5R)-2-{[(3S,4aR,6aR,6bS,8aS,11S,12R,12aS,14aR,14bR)-12-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxidanesulfonic acid > 0 > NP0083880 > Asprelloside A $$$$