Mrv1652306192119003D 170179 0 0 0 0 999 V2000 0.0785 7.5503 -5.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0244 6.6627 -4.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2816 6.3138 -3.8073 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4710 4.7999 -3.8567 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6423 4.3746 -3.1417 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8945 2.9800 -3.4227 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2070 2.5282 -2.7592 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2847 3.3126 -3.2959 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4416 1.0004 -2.9722 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8055 0.7303 -4.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5253 0.5804 -2.1093 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7752 -0.8393 -2.0965 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9782 -1.1721 -1.1602 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1286 -0.1734 -1.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5853 -1.2735 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2897 -2.4061 0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3495 -3.8156 0.4330 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9961 -4.5262 0.1782 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4137 -4.7945 1.4612 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3196 -5.7318 1.5827 C 0 0 1 0 0 0 0 0 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0 3.7341 -5.5145 -2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6263 -4.2321 -2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3961 -3.0917 -0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2342 -1.3311 -0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3982 -1.7320 -2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4312 -1.5964 -3.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9821 0.5092 -1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6271 2.1839 -1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4201 2.3409 -4.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4270 1.9889 -3.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7405 3.9999 -1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9892 3.7903 -1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2557 5.3750 -1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4504 6.2092 -3.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6498 7.1863 -5.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3906 5.6501 -5.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3262 3.6226 -3.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4775 3.6313 -5.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9154 3.7065 -4.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5187 7.4629 -3.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0930 4.9471 -3.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8403 7.6813 -1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8977 6.3539 -1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1405 6.1569 -1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1628 6.2002 -4.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1256 6.1902 -3.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0034 8.2307 -4.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 63 64 1 0 0 0 0 73 75 1 0 0 0 0 64 65 1 0 0 0 0 75 76 1 0 0 0 0 54 53 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 52 53 1 0 0 0 0 52 23 1 0 0 0 0 4 5 1 0 0 0 0 73 74 1 0 0 0 0 4 65 1 0 0 0 0 70 71 1 0 0 0 0 52 51 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 50 51 1 0 0 0 0 9 7 1 0 0 0 0 2 1 2 3 0 0 0 26 50 1 0 0 0 0 61 62 1 0 0 0 0 50 49 1 0 0 0 0 9 10 1 6 0 0 0 26 27 1 0 0 0 0 62 63 1 0 0 0 0 49 32 1 0 0 0 0 7 8 1 0 0 0 0 27 28 1 0 0 0 0 6 7 1 0 0 0 0 32 29 1 0 0 0 0 28 29 1 0 0 0 0 6 82 1 6 0 0 0 32 33 1 0 0 0 0 6 63 1 0 0 0 0 33 34 1 0 0 0 0 4 81 1 6 0 0 0 17 16 1 0 0 0 0 16 15 2 0 0 0 0 15 13 1 0 0 0 0 59 58 1 0 0 0 0 61150 1 1 0 0 0 18 97 1 6 0 0 0 4 3 1 0 0 0 0 20 21 1 6 0 0 0 63151 1 1 0 0 0 23 24 1 1 0 0 0 65 67 1 0 0 0 0 26106 1 1 0 0 0 65 66 1 1 0 0 0 29 31 1 1 0 0 0 67 68 1 0 0 0 0 32115 1 6 0 0 0 68157 1 1 0 0 0 50137 1 6 0 0 0 68 2 1 0 0 0 0 52140 1 6 0 0 0 20 19 1 0 0 0 0 54141 1 6 0 0 0 2 3 1 0 0 0 0 57146 1 1 0 0 0 19 18 1 0 0 0 0 59147 1 1 0 0 0 60 61 1 0 0 0 0 34 35 1 0 0 0 0 18 57 1 0 0 0 0 34 36 1 0 0 0 0 68 69 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 54 55 1 0 0 0 0 9 11 1 0 0 0 0 57 56 1 0 0 0 0 55 56 1 0 0 0 0 38 39 1 0 0 0 0 39 41 1 0 0 0 0 41 48 1 0 0 0 0 48 37 1 0 0 0 0 69 70 1 0 0 0 0 41 42 1 0 0 0 0 57 58 1 0 0 0 0 42 44 1 0 0 0 0 9 61 1 0 0 0 0 44 45 1 0 0 0 0 70 72 2 0 0 0 0 45 47 1 0 0 0 0 18 17 1 0 0 0 0 45 46 2 0 0 0 0 6 5 1 0 0 0 0 42 43 1 0 0 0 0 59 12 1 0 0 0 0 39 40 1 0 0 0 0 72 73 1 0 0 0 0 13 14 1 0 0 0 0 11 12 1 0 0 0 0 60 59 1 0 0 0 0 12 13 1 0 0 0 0 12 88 1 6 0 0 0 54 20 1 0 0 0 0 29 30 1 0 0 0 0 60148 1 0 0 0 0 60149 1 0 0 0 0 7 83 1 1 0 0 0 64152 1 0 0 0 0 64153 1 0 0 0 0 3 79 1 0 0 0 0 3 80 1 0 0 0 0 69158 1 0 0 0 0 69159 1 0 0 0 0 72163 1 0 0 0 0 73164 1 1 0 0 0 75168 1 0 0 0 0 75169 1 0 0 0 0 76170 1 0 0 0 0 74165 1 0 0 0 0 74166 1 0 0 0 0 74167 1 0 0 0 0 71160 1 0 0 0 0 71161 1 0 0 0 0 71162 1 0 0 0 0 1 77 1 0 0 0 0 1 78 1 0 0 0 0 10 85 1 0 0 0 0 10 86 1 0 0 0 0 10 87 1 0 0 0 0 8 84 1 0 0 0 0 66154 1 0 0 0 0 66155 1 0 0 0 0 66156 1 0 0 0 0 55142 1 0 0 0 0 55143 1 0 0 0 0 56144 1 0 0 0 0 56145 1 0 0 0 0 17 95 1 0 0 0 0 17 96 1 0 0 0 0 13 89 1 6 0 0 0 22101 1 0 0 0 0 22102 1 0 0 0 0 51138 1 0 0 0 0 51139 1 0 0 0 0 27107 1 0 0 0 0 27108 1 0 0 0 0 28109 1 0 0 0 0 28110 1 0 0 0 0 33116 1 0 0 0 0 33117 1 0 0 0 0 34118 1 6 0 0 0 16 94 1 0 0 0 0 15 93 1 0 0 0 0 21 98 1 0 0 0 0 21 99 1 0 0 0 0 21100 1 0 0 0 0 24103 1 0 0 0 0 24104 1 0 0 0 0 24105 1 0 0 0 0 31114 1 0 0 0 0 35119 1 0 0 0 0 36120 1 0 0 0 0 36121 1 0 0 0 0 37122 1 6 0 0 0 38123 1 0 0 0 0 38124 1 0 0 0 0 39125 1 6 0 0 0 41129 1 1 0 0 0 42130 1 1 0 0 0 44134 1 0 0 0 0 44135 1 0 0 0 0 47136 1 0 0 0 0 43131 1 0 0 0 0 43132 1 0 0 0 0 43133 1 0 0 0 0 40126 1 0 0 0 0 40127 1 0 0 0 0 40128 1 0 0 0 0 14 90 1 0 0 0 0 14 91 1 0 0 0 0 14 92 1 0 0 0 0 30111 1 0 0 0 0 30112 1 0 0 0 0 30113 1 0 0 0 0 M END > NP0024703 > NP-MRD > [H]OC(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]1([H])O[C@@]([H])(C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]2([H])O[C@]3([H])C([H])([H])[C@]4([H])O[C@]5([H])C([H])([H])C([H])([H])[C@]6([H])O[C@]7([H])C([H])([H])[C@]8([H])O[C@]9([H])C([H])([H])[C@@]%10(O[C@@]([H])(C(=C([H])[H])C([H])([H])[C@@]%10([H])O[C@@]9([H])[C@]([H])(O[H])[C@]8(O[C@@]7([H])[C@]([H])(\C([H])=C([H])/C([H])([H])[C@@]6([H])O[C@@]5(C([H])([H])[H])C([H])([H])[C@]4(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]2(O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])O[H])\C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])[H] > InChI=1S/C60H94O16/c1-31(19-32(2)29-61)20-42-34(4)22-48-57(8,75-42)28-45-54(72-48)55(65)60(11)50(70-45)27-44-53(76-60)33(3)13-12-14-40-39(68-44)15-16-46-58(9,73-40)30-59(10)49(71-46)26-43-41(74-59)17-18-56(7,66)47(69-43)25-37(62)24-38-21-35(5)52(67-38)36(6)23-51(63)64/h12-13,19,32-33,35-50,52-55,61-62,65-66H,4,14-18,20-30H2,1-3,5-11H3,(H,63,64)/b13-12-,31-19+/t32-,33+,35-,36-,37+,38-,39+,40-,41+,42-,43-,44-,45-,46-,47+,48-,49+,50+,52-,53+,54-,55+,56+,57+,58+,59-,60+/m1/s1 > PLNXKBYHTXJJIY-NMRNLCFTSA-N > C60H94O16 > 1071.396 > 1070.654186947 > 16 > 170 > 122.74128723786751 > 0 > 5 > 0 > 0 > (3R)-3-[(2R,3R,5R)-5-[(2S)-3-[(1S,3R,5S,7R,9S,11R,14R,16S,17S,18R,20S,21S,22Z,25R,27S,29R,31S,34S,35S,37R,39S,41R)-17,34-dihydroxy-11-[(2E,4R)-5-hydroxy-2,4-dimethylpent-2-en-1-yl]-9,18,21,27,29,34-hexamethyl-12-methylidene-2,6,10,15,19,26,30,36,40-nonaoxanonacyclo[23.18.0.0^{3,20}.0^{5,18}.0^{7,16}.0^{9,14}.0^{27,41}.0^{29,39}.0^{31,37}]tritetracont-22-en-35-yl]-2-hydroxypropyl]-3-methyloxolan-2-yl]butanoic acid > 3.75 > 4.683953143000001 > -5.58 > 1 > 10 > -1 > 12.86891234046811 > 4.554611154731956 > -1.7897215412581988 > 210.51999999999992 > 282.2578999999999 > 11 > 0 > 2.84e-03 g/l > (3R)-3-[(2R,3R,5R)-5-[(2S)-3-[(1S,3R,5S,7R,9S,11R,14R,16S,17S,18R,20S,21S,22Z,25R,27S,29R,31S,34S,35S,37R,39S,41R)-17,34-dihydroxy-11-[(2E,4R)-5-hydroxy-2,4-dimethylpent-2-en-1-yl]-9,18,21,27,29,34-hexamethyl-12-methylidene-2,6,10,15,19,26,30,36,40-nonaoxanonacyclo[23.18.0.0^{3,20}.0^{5,18}.0^{7,16}.0^{9,14}.0^{27,41}.0^{29,39}.0^{31,37}]tritetracont-22-en-35-yl]-2-hydroxypropyl]-3-methyloxolan-2-yl]butanoic acid > 0 > NP0024703 > gambieric acid B $$$$