Mrv1652306192121353D 197207 0 0 0 0 999 V2000 9.6226 -3.7858 -8.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6603 -3.6319 -6.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8989 -4.7485 -5.8618 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7373 -4.9299 -4.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8357 -5.9056 -5.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5844 -4.0714 -3.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4065 -3.0786 -3.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2616 -2.1576 -2.1547 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5938 -2.0631 -1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0927 -0.8476 -2.7522 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0300 -2.3806 -1.1913 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9706 -1.1770 -0.3628 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7823 -1.1219 0.4305 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6753 0.2378 1.1167 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4495 0.2119 2.0230 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2524 1.4779 2.6746 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9661 1.4804 3.3182 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6077 2.8675 3.8341 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2565 2.7501 4.5399 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7856 4.0403 4.9155 O 0 0 0 0 0 0 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2.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4535 5.8134 3.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7650 3.7335 3.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2898 3.6879 2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1493 3.5081 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7417 5.0703 -0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4487 2.6940 0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5744 1.6118 -1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4867 1.0031 -3.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0465 2.4519 -4.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8045 0.3033 -2.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4082 -1.1582 -3.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1166 -2.0691 -4.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7694 -2.1925 -4.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0940 -0.0981 -7.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3320 -1.3338 -7.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1889 -2.2995 -7.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7040 -2.9336 -6.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0741 -1.4317 -5.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5510 -0.7881 -6.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7279 1.3873 -6.0650 H 0 0 0 0 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H 0 0 0 0 0 0 0 0 0 0 0 0 0.8484 2.7367 8.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2866 1.4670 6.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3795 -0.4355 7.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4535 0.4542 8.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2196 0.6239 8.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2584 2.1050 6.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7338 0.6613 5.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2202 -1.7411 4.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0438 -1.8601 4.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0390 -3.9256 2.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6685 -5.2543 1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0213 -3.8434 0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2177 -4.7213 -1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9846 -2.6697 -3.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0460 -1.5643 -0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2732 -0.6486 -1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0405 -1.3143 -3.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8282 -4.2215 -2.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8420 -4.1326 0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5991 -5.1907 -2.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9998 -6.2271 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7119 -2.0130 1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7656 -1.8809 -0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1171 -1.4410 3.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1571 0.1809 1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6725 0.1923 4.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6829 -0.8152 3.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6875 -1.5702 4.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7417 -2.2170 2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8590 -3.7103 0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8602 -4.4082 1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5876 -4.7924 -1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6253 -5.5163 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 17 70 1 0 0 0 0 31 30 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 29 30 1 0 0 0 0 17 16 1 0 0 0 0 70 71 1 0 0 0 0 71 91 1 0 0 0 0 15 16 1 0 0 0 0 15 91 1 0 0 0 0 29 52 1 0 0 0 0 85 86 1 0 0 0 0 87 89 1 0 0 0 0 73 89 1 0 0 0 0 15 14 1 0 0 0 0 91 93 1 0 0 0 0 93 94 1 0 0 0 0 13 14 1 0 0 0 0 13 94 1 0 0 0 0 73 74 1 0 0 0 0 29 28 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 13 12 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 11 1 0 0 0 0 11 12 1 0 0 0 0 74 75 1 0 0 0 0 33 35 1 6 0 0 0 75 87 1 0 0 0 0 35 36 1 0 0 0 0 75 76 1 0 0 0 0 36 37 1 0 0 0 0 87 88 1 0 0 0 0 37 38 1 0 0 0 0 27 26 1 0 0 0 0 96 97 2 3 0 0 0 54 55 1 0 0 0 0 11 8 1 0 0 0 0 55 56 1 0 0 0 0 8 7 1 0 0 0 0 25 26 1 0 0 0 0 7 6 2 0 0 0 0 89 90 1 0 0 0 0 6 4 1 0 0 0 0 73 72 1 0 0 0 0 4 5 2 0 0 0 0 56 25 1 0 0 0 0 4 3 1 0 0 0 0 77 76 1 0 0 0 0 3 2 1 0 0 0 0 25 24 1 0 0 0 0 2 1 2 3 0 0 0 78 77 1 0 0 0 0 43 44 1 0 0 0 0 56 57 1 0 0 0 0 44 45 1 0 0 0 0 24 23 1 0 0 0 0 45 46 2 0 0 0 0 81 82 1 0 0 0 0 45 47 2 0 0 0 0 57 58 1 0 0 0 0 45 48 1 6 0 0 0 58 59 1 0 0 0 0 23 59 1 0 0 0 0 38 39 1 0 0 0 0 33 43 1 0 0 0 0 39 40 2 0 0 0 0 39 41 2 0 0 0 0 83 85 1 0 0 0 0 39 42 1 1 0 0 0 78 85 1 0 0 0 0 23 22 1 0 0 0 0 43143 1 6 0 0 0 59 61 1 0 0 0 0 50146 1 6 0 0 0 61 62 1 0 0 0 0 52147 1 6 0 0 0 21 22 1 0 0 0 0 54150 1 6 0 0 0 78 79 1 0 0 0 0 56151 1 6 0 0 0 33 32 1 0 0 0 0 59 60 1 6 0 0 0 43 49 1 0 0 0 0 62 63 1 1 0 0 0 49 50 1 0 0 0 0 66 67 1 0 0 0 0 31 32 1 0 0 0 0 68170 1 1 0 0 0 31 50 1 0 0 0 0 70171 1 1 0 0 0 65 64 1 0 0 0 0 91 92 1 1 0 0 0 64 62 1 0 0 0 0 94193 1 1 0 0 0 62 21 1 0 0 0 0 8 9 1 0 0 0 0 71 72 1 0 0 0 0 21 20 1 0 0 0 0 8 10 1 6 0 0 0 20 19 1 0 0 0 0 11113 1 6 0 0 0 68 66 1 0 0 0 0 13114 1 6 0 0 0 66 65 1 0 0 0 0 15117 1 6 0 0 0 19 68 1 0 0 0 0 17118 1 6 0 0 0 79 80 1 0 0 0 0 19121 1 6 0 0 0 80 83 1 0 0 0 0 21122 1 6 0 0 0 80 81 1 0 0 0 0 23125 1 1 0 0 0 83 84 1 0 0 0 0 25126 1 1 0 0 0 19 18 1 0 0 0 0 27129 1 1 0 0 0 68 69 1 0 0 0 0 29130 1 1 0 0 0 69 70 1 0 0 0 0 31133 1 1 0 0 0 17 18 1 0 0 0 0 33 34 1 0 0 0 0 83182 1 6 0 0 0 85184 1 6 0 0 0 78177 1 6 0 0 0 80178 1 6 0 0 0 81179 1 0 0 0 0 81180 1 0 0 0 0 84183 1 0 0 0 0 86185 1 0 0 0 0 87186 1 6 0 0 0 89188 1 1 0 0 0 73173 1 1 0 0 0 75174 1 1 0 0 0 76175 1 0 0 0 0 76176 1 0 0 0 0 88187 1 0 0 0 0 90189 1 0 0 0 0 82181 1 0 0 0 0 49144 1 0 0 0 0 49145 1 0 0 0 0 30131 1 0 0 0 0 30132 1 0 0 0 0 53148 1 0 0 0 0 53149 1 0 0 0 0 26127 1 0 0 0 0 26128 1 0 0 0 0 57152 1 0 0 0 0 57153 1 0 0 0 0 58154 1 0 0 0 0 58155 1 0 0 0 0 22123 1 0 0 0 0 22124 1 0 0 0 0 65164 1 0 0 0 0 65165 1 0 0 0 0 64162 1 0 0 0 0 64163 1 0 0 0 0 66166 1 6 0 0 0 18119 1 0 0 0 0 18120 1 0 0 0 0 71172 1 1 0 0 0 14115 1 0 0 0 0 14116 1 0 0 0 0 95194 1 0 0 0 0 95195 1 0 0 0 0 35137 1 0 0 0 0 35138 1 0 0 0 0 36139 1 0 0 0 0 36140 1 0 0 0 0 37141 1 0 0 0 0 37142 1 0 0 0 0 97196 1 0 0 0 0 97197 1 0 0 0 0 7108 1 0 0 0 0 6107 1 0 0 0 0 5105 1 0 0 0 0 5106 1 0 0 0 0 3103 1 0 0 0 0 3104 1 0 0 0 0 2102 1 0 0 0 0 1100 1 0 0 0 0 1101 1 0 0 0 0 60156 1 0 0 0 0 60157 1 0 0 0 0 60158 1 0 0 0 0 63159 1 0 0 0 0 63160 1 0 0 0 0 63161 1 0 0 0 0 67167 1 0 0 0 0 67168 1 0 0 0 0 67169 1 0 0 0 0 92190 1 0 0 0 0 92191 1 0 0 0 0 92192 1 0 0 0 0 9109 1 0 0 0 0 9110 1 0 0 0 0 9111 1 0 0 0 0 10112 1 0 0 0 0 34134 1 0 0 0 0 34135 1 0 0 0 0 34136 1 0 0 0 0 M CHG 4 42 -1 48 -1 98 1 99 1 M END > NP0027436 > NP-MRD > [Na+].[Na+].[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@]3([H])[C@]4([H])O[C@@]5([H])[C@@]([H])(O[C@]6([H])C([H])([H])[C@]7([H])O[C@]8([H])C([H])([H])[C@]9([H])O[C@]%10([H])C([H])([H])[C@]%11([H])O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])O[S]([O-])(=O)=O)[C@@]([H])(O[S]([O-])(=O)=O)C([H])([H])[C@@]%11([H])O[C@@]%10([H])C([H])([H])[C@@]9([H])O[C@@]8([H])C([H])([H])C([H])([H])[C@]7(O[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]4([H])O[C@@]4([H])C([H])([H])[C@@]5([H])O[C@]([H])(C(=C([H])[H])C([H])([H])[C@]5([H])O[C@]34C([H])([H])[H])[C@](O[H])(C(\[H])=C(/[H])C(=C([H])[H])C([H])([H])C([H])=C([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@@]1([H])O[H] > InChI=1S/C66H100O29S2.2Na/c1-10-12-31(2)13-17-62(5,72)58-33(4)21-42-41(87-58)27-51-66(9,93-42)59(91-61-55(71)53(69)47(89-61)30-79-60-54(70)52(68)46(29-67)88-60)57-45(86-51)25-44-56(90-57)32(3)14-18-64(7)49(85-44)28-48-65(8,95-64)19-15-34-35(84-48)22-37-36(81-34)23-38-39(82-37)24-43-40(83-38)26-50(94-97(76,77)78)63(6,92-43)16-11-20-80-96(73,74)75;;/h10,13,17,32,34-61,67-72H,1-2,4,11-12,14-16,18-30H2,3,5-9H3,(H,73,74,75)(H,76,77,78);;/q;2*+1/p-2/b17-13+;;/t32-,34-,35+,36+,37-,38-,39+,40+,41+,42-,43-,44-,45+,46+,47+,48-,49+,50-,51-,52-,53-,54-,55-,56+,57+,58+,59+,60+,61-,62+,63+,64-,65+,66-;;/m0../s1 > GHSGVMFYCLAWTL-HHGVDZDQSA-L > C66H98Na2O29S2 > 1465.58 > 1464.54305804 > 27 > 197 > 148.80250427807596 > 0 > 6 > 0 > 0 > disodium (1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33R,34R,35S,37S,40R,42R,44S,46R,48S)-34-{[(2S,3S,4R,5R)-5-({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[3-(sulfooxy)propyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0^{3,25}.0^{5,22}.0^{7,20}.0^{9,18}.0^{11,16}.0^{31,48}.0^{33,46}.0^{35,44}.0^{37,42}]nonatetracontan-14-yl sulfate > 1.90 > -2.133512216713134 > -3.63 > 1 > 13 > -2 > -1.5903071316411053 > -2.26579651860592 > -2.981143337099244 > 392.6900000000001 > 330.8973999999999 > 18 > 0 > 3.46e-01 g/l > disodium (1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33R,34R,35S,37S,40R,42R,44S,46R,48S)-34-{[(2S,3S,4R,5R)-5-({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[3-(sulfooxy)propyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0^{3,25}.0^{5,22}.0^{7,20}.0^{9,18}.0^{11,16}.0^{31,48}.0^{33,46}.0^{35,44}.0^{37,42}]nonatetracontan-14-yl sulfate > 0 > NP0027436 > protoceratin II $$$$