6446270 -OEChem-05042412212D 121121 0 1 0 0 0 0 0999 V2000 2.0000 5.0547 0.0000 Ca 0 2 0 0 0 0 0 0 0 0 0 0 24.0568 -4.6290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9877 -3.3992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0248 -2.7540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9986 -3.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4163 -2.9037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0871 -0.0858 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.5048 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 5.1592 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.1756 3.4367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2967 -4.3502 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.2478 -4.0412 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.4877 -4.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8658 -4.0412 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.5568 -3.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9877 -3.3992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.5568 -3.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6787 -4.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8845 -5.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3999 -2.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8169 -3.7322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.4536 -4.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4054 -2.6947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.8176 -1.8856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.5600 -4.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8231 -1.9902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.2243 -0.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2353 -1.1812 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.6420 -0.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2408 -1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6530 -0.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6585 -0.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0707 0.2278 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0761 0.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7414 3.0458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7469 2.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1591 3.7503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3292 2.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4884 0.9323 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4774 1.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3238 2.3413 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1646 3.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1482 3.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5659 4.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4938 0.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8951 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9115 1.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7305 3.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 4.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9061 1.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 4.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6467 -3.4402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0728 -5.3988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.9025 -5.3988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.6216 -2.4735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.9503 -2.9612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2692 -2.8467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.1632 -2.9612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.4920 -2.4735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1123 -4.0980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3687 -4.8872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3829 -5.5237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.2489 -5.6608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.3861 -4.7948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9572 -2.3184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2290 -1.9942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.4065 -3.5406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.9520 -5.2146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.8180 -5.3518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.9552 -4.4858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7888 -2.7595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4532 -1.3841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.1451 -4.8621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.0207 -4.8162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.9749 -3.9406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2065 -2.0550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.6144 -2.5624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7907 -1.2243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4765 -0.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6579 -0.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3820 -3.6730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8519 -1.1164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7997 -2.9685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2084 -0.5198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8942 0.2988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0756 -0.0154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9886 -1.8521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9052 0.0897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1012 -0.8530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8294 -1.1772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6873 0.2926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5189 -0.1485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2470 -0.4727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3770 3.5474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1897 2.6694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9178 2.3453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7757 3.8151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7720 1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5001 1.6408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1050 0.9971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0438 0.8892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7296 1.7078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9110 1.3935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9404 2.4061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6074 3.3739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3355 3.0497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7146 3.7071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4004 4.5257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5818 4.2115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1323 4.4116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8180 5.2302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9995 4.9160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4615 1.5937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1473 2.4122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3287 2.0980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2969 3.0026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9827 3.8212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1641 3.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1341 4.7265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4059 5.0507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1582 2.2032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 11 1 0 0 0 0 3 16 1 0 0 0 0 21 4 1 6 0 0 0 4 77 1 0 0 0 0 23 5 1 6 0 0 0 5 81 1 0 0 0 0 26 6 1 6 0 0 0 6 83 1 0 0 0 0 7 45 1 0 0 0 0 8 47 2 0 0 0 0 9 51 1 0 0 0 0 10 51 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 1 0 0 0 12 15 1 0 0 0 0 12 52 1 6 0 0 0 13 18 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 14 17 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 6 0 0 0 15 17 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 1 0 0 0 16 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 20 23 1 0 0 0 0 20 65 1 0 0 0 0 20 66 1 0 0 0 0 21 25 1 0 0 0 0 21 67 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 22 70 1 0 0 0 0 23 24 1 0 0 0 0 23 71 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 1 0 0 0 24 72 1 0 0 0 0 25 73 1 0 0 0 0 25 74 1 0 0 0 0 25 75 1 0 0 0 0 26 28 1 0 0 0 0 26 76 1 0 0 0 0 27 78 1 0 0 0 0 27 79 1 0 0 0 0 27 80 1 0 0 0 0 28 29 1 1 0 0 0 28 30 1 0 0 0 0 28 82 1 0 0 0 0 29 84 1 0 0 0 0 29 85 1 0 0 0 0 29 86 1 0 0 0 0 30 31 2 0 0 0 0 30 87 1 0 0 0 0 31 32 1 0 0 0 0 31 88 1 0 0 0 0 32 33 1 0 0 0 0 32 89 1 0 0 0 0 32 90 1 0 0 0 0 33 34 1 0 0 0 0 33 40 1 6 0 0 0 33 91 1 0 0 0 0 34 39 1 0 0 0 0 34 92 1 0 0 0 0 34 93 1 0 0 0 0 35 36 1 0 0 0 0 35 38 1 0 0 0 0 35 43 1 6 0 0 0 35 94 1 0 0 0 0 36 37 1 0 0 0 0 36 95 1 0 0 0 0 36 96 1 0 0 0 0 37 42 1 0 0 0 0 37 44 1 1 0 0 0 37 97 1 0 0 0 0 38 41 1 0 0 0 0 38 98 1 0 0 0 0 38 99 1 0 0 0 0 39 45 1 0 0 0 0 39 46 1 6 0 0 0 39100 1 0 0 0 0 40101 1 0 0 0 0 40102 1 0 0 0 0 40103 1 0 0 0 0 41 47 1 0 0 0 0 41 48 1 6 0 0 0 41104 1 0 0 0 0 42 49 1 0 0 0 0 42105 1 0 0 0 0 42106 1 0 0 0 0 43107 1 0 0 0 0 43108 1 0 0 0 0 43109 1 0 0 0 0 44110 1 0 0 0 0 44111 1 0 0 0 0 44112 1 0 0 0 0 45 50 2 0 0 0 0 46113 1 0 0 0 0 46114 1 0 0 0 0 46115 1 0 0 0 0 47 50 1 0 0 0 0 48116 1 0 0 0 0 48117 1 0 0 0 0 48118 1 0 0 0 0 49 51 1 0 0 0 0 49119 1 0 0 0 0 49120 1 0 0 0 0 50121 1 0 0 0 0 M CHG 3 1 2 7 -1 9 -1 M END > 6446270 > 1 > 1120 > 9 > 3 > 21 > AAADcfB8PAAAAAgAAAAAAAAAAAAAASJAAAAAAAAAAAAAAAAAAAAAGgAACAAADVSggAICCAAABgCIAKDSCAAAAAAgIAAICAEAAEgBEBIAAQACQAAFwAALAQOI6PyOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > calcium;(4R,6S,8S,10Z,12R,14R,16E,18R,19R,20S,21S)-19,21-dihydroxy-22-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-hydroxyethyl]-5-methyl-tetrahydrofuran-2-yl]-5-methyl-tetrahydrofuran-2-yl]-4,6,8,12,14,18,20-heptamethyl-11-oxido-9-oxo-docosa-10,16-dienoate > calcium;(4R,6S,8S,10Z,12R,14R,16E,18R,19R,20S,21S)-19,21-dihydroxy-22-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-hydroxyethyl]-5-methyl-2-oxolanyl]-5-methyl-2-oxolanyl]-4,6,8,12,14,18,20-heptamethyl-11-oxido-9-oxodocosa-10,16-dienoate > calcium;(4R,6S,8S,10Z,12R,14R,16E,18R,19R,20S,21S)-19,21-dihydroxy-22-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4,6,8,12,14,18,20-heptamethyl-11-oxido-9-oxodocosa-10,16-dienoate > calcium;(4R,6S,8S,10Z,12R,14R,16E,18R,19R,20S,21S)-19,21-dihydroxy-22-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4,6,8,12,14,18,20-heptamethyl-11-oxido-9-oxodocosa-10,16-dienoate > calcium;(4R,6S,8S,10Z,12R,14R,16E,18R,19R,20S,21S)-4,6,8,12,14,18,20-heptamethyl-22-[(2S,5S)-5-methyl-5-[(2R,5S)-5-methyl-5-[(1R)-1-oxidanylethyl]oxolan-2-yl]oxolan-2-yl]-11-oxidanidyl-19,21-bis(oxidanyl)-9-oxidanylidene-docosa-10,16-dienoate > calcium;(4R,6S,8S,10Z,12R,14R,16E,18R,19R,20S,21S)-19,21-dihydroxy-22-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-hydroxyethyl]-5-methyl-tetrahydrofuran-2-yl]-5-methyl-tetrahydrofuran-2-yl]-9-keto-4,6,8,12,14,18,20-heptamethyl-11-oxido-docosa-10,16-dienoate > InChI=1S/C41H72O9.Ca/c1-25(21-29(5)34(43)24-35(44)30(6)22-27(3)20-26(2)14-15-38(46)47)12-11-13-28(4)39(48)31(7)36(45)23-33-16-18-41(10,49-33)37-17-19-40(9,50-37)32(8)42;/h11,13,24-33,36-37,39,42-43,45,48H,12,14-23H2,1-10H3,(H,46,47);/q;+2/p-2/b13-11+,34-24-;/t25-,26-,27+,28-,29-,30+,31+,32-,33+,36+,37-,39-,40+,41+;/m1./s1 > WKRWUYKLUMMAKG-WYGBAUISSA-L > 746.4645747 > C41H70CaO9 > 747.1 > CC(CCC(=O)[O-])CC(C)CC(C)C(=O)C=C(C(C)CC(C)CC=CC(C)C(C(C)C(CC1CCC(O1)(C)C2CCC(O2)(C)C(C)O)O)O)[O-].[Ca+2] > C[C@H](CCC(=O)[O-])C[C@H](C)C[C@H](C)C(=O)/C=C(/[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@H]([C@@H](C)[C@H](C[C@@H]1CC[C@@](O1)(C)[C@H]2CC[C@@](O2)(C)[C@@H](C)O)O)O)\[O-].[Ca+2] > 159 > 746.4645747 > 0 > 51 > 14 > 0 > 2 > 0 > 0 > 2 > -1 > 1 5 255 > 11 19 5 12 52 6 14 22 6 16 20 5 24 27 5 28 29 5 33 40 6 35 43 6 37 44 5 39 46 6 21 4 6 41 48 6 23 5 6 26 6 6 $$$$