Mrv1652304292206472D 62 68 0 0 1 0 999 V2000 3.1895 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6020 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6882 -1.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6645 -1.0164 0.0000 C 0 0 0 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 6.9020 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4895 -2.4454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6645 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9020 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4895 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 -3.1599 0.0000 C 0 0 2 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 8.1395 -2.4454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9645 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3770 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.7309 0.0000 O 0 0 0 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 6.4895 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.1270 0.0000 C 0 0 0 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 4.8395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.4125 0.0000 C 0 0 2 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 1.5395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9520 1.1270 0.0000 C 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 0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4733 -0.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4452 -1.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9355 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1730 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4105 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 2.5559 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 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9355 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 3.9849 0.0000 S 0 0 0 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 -0.6336 4.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 3.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 1.8414 0.0000 C 0 0 1 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 0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -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 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 1 0 0 0 8 9 1 0 0 0 0 10 9 1 6 0 0 0 10 11 1 0 0 0 0 11 12 1 1 0 0 0 11 13 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 1 0 0 0 15 17 1 0 0 0 0 17 18 1 6 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 10 20 1 0 0 0 0 8 21 2 0 0 0 0 7 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 1 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 7 28 1 0 0 0 0 28 29 1 0 0 0 0 3 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 2 32 1 0 0 0 0 32 33 1 6 0 0 0 32 34 1 0 0 0 0 34 35 1 1 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 1 0 0 0 42 41 1 6 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 6 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 44 48 1 0 0 0 0 48 49 1 1 0 0 0 48 50 1 0 0 0 0 50 51 1 6 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 2 0 0 0 0 52 55 2 0 0 0 0 50 56 1 0 0 0 0 42 56 1 0 0 0 0 56 57 1 1 0 0 0 40 58 1 0 0 0 0 58 59 1 0 0 0 0 34 59 1 0 0 0 0 36 60 1 6 0 0 0 36 61 1 0 0 0 0 61 62 1 0 0 0 0 2 62 1 0 0 0 0 M END > NP0083885 > NP-MRD > [H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4C5=C(C)[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]1O[C@@H]([C@@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)C(O)=O)C2(C)C > InChI=1S/C42H64O17S/c1-19-10-15-42(37(51)58-35-29(46)28(45)27(44)22(18-43)55-35)17-16-40(6)21(26(42)20(19)2)8-9-24-39(5)13-12-25(38(3,4)23(39)11-14-41(24,40)7)56-36-31(48)32(59-60(52,53)54)30(47)33(57-36)34(49)50/h8,19,22-25,27-33,35-36,43-48H,9-18H2,1-7H3,(H,49,50)(H,52,53,54)/t19-,22+,23-,24+,25-,27+,28-,29+,30-,31+,32-,33-,35-,36+,39-,40+,41+,42-/m0/s1 > NRNJICFWQGVYMN-NEIUEIHFSA-N > C42H64O17S > 873.02 > 872.386421775 > 15 > 124 > 89.02402182015504 > 0 > 8 > 0 > 0 > (2S,3R,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aS,11S,14aR,14bR)-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,9,10,11,14,14a,14b-octadecahydropicen-3-yl]oxy}-3,5-dihydroxy-4-(sulfooxy)oxane-2-carboxylic acid > 2.14 > 0.8102452216481482 > -3.68 > 1 > 7 > -2 > 3.255586823521458 > -1.741090352133102 > -3.648397753349192 > 276.27 > 208.98510000000005 > 9 > 0 > 1.83e-01 g/l > (2S,3R,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aS,11S,14aR,14bR)-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)-2,3,4a,5,6,7,8,9,10,11,14,14a-dodecahydro-1H-picen-3-yl]oxy}-3,5-dihydroxy-4-(sulfooxy)oxane-2-carboxylic acid > 0 > NP0083885 > Asprelloside F $$$$