Accord 08271317182D 146153 0 0 0 0 0 0 0 0999 V2000 24.4093 8.1901 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.8234 8.5274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.2372 8.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7481 7.6041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.0706 7.6041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9955 8.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4567 7.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4567 6.5801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8708 7.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1424 9.0800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4967 9.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2805 7.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6898 7.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0992 7.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5085 7.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9179 7.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3272 7.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7366 7.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1460 7.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5553 7.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9647 7.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3740 7.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3816 6.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9729 6.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9805 5.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3915 5.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7993 5.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2103 5.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6179 5.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0290 5.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4366 5.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8478 5.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2554 5.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6665 5.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0741 5.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6463 8.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0557 8.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4650 8.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8744 8.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2837 8.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6932 8.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1025 8.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5118 8.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9212 8.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3306 8.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7399 8.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1492 8.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5587 8.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9679 8.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0000 10.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4637 10.1312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.7099 10.3467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.9516 10.1481 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.5595 10.8270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.3133 10.6116 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.9628 10.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8023 10.0068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3805 10.3011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1382 10.5837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0717 10.8102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3716 11.0885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6018 10.3774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.8481 10.5930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.0897 10.3943 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.6977 11.0732 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.4514 10.8578 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.1009 11.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9405 10.2530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5186 10.5473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6889 11.5148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2099 11.0564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5098 11.3347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7348 9.8460 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.9810 10.0615 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.2227 9.8628 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8307 10.5417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.5844 10.3264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.2339 10.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0735 9.7216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6516 10.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4093 10.2985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3429 10.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6427 10.8033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9673 9.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2292 9.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6259 9.5561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8677 9.3145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1140 9.5300 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3556 9.3314 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9636 10.0103 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.7174 9.7949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3668 9.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2064 9.1901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7846 9.4844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9548 10.4519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4758 9.9935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7757 10.2718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0007 8.7831 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2469 8.9986 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4886 8.7999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0966 9.4788 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8503 9.2634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4998 9.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3394 8.6586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9175 8.9530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6752 9.2356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6088 9.4621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9087 9.7404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2333 8.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4951 8.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8918 8.4932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1337 8.2516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3799 8.4671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6215 8.2684 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2295 8.9473 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9833 8.7320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6328 8.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4723 8.1272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0505 8.4215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2207 9.3889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7417 8.9306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0416 9.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3904 8.5040 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7729 8.0209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4879 7.2906 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7083 7.3724 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3256 7.8557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9558 7.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1023 7.8958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0284 6.9185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4326 7.5619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6107 8.5860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9740 8.1832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1738 7.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4795 7.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9731 7.4365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0598 8.1272 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0669 7.4465 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4122 7.2597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8020 6.6815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9369 7.4462 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6200 7.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4260 7.8133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2911 6.7879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0310 6.2943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5915 7.6330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 5 1 6 0 0 0 1 4 1 1 0 0 0 6 1 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 5 1 0 0 0 0 2 10 1 1 0 0 0 2 11 1 6 0 0 0 9 12 1 0 0 0 0 12 13 1 0 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 0 0 0 0 17 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 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 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 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 3 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 6 50 1 0 0 0 0 51 52 1 1 0 0 0 53 52 1 1 0 0 0 54 53 1 1 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 60 1 0 0 0 0 51 60 1 0 0 0 0 52 57 1 0 0 0 0 53 58 1 0 0 0 0 54 59 1 0 0 0 0 56 61 1 0 0 0 0 50 51 1 0 0 0 0 62 63 1 1 0 0 0 64 63 1 1 0 0 0 65 64 1 1 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 66 71 1 0 0 0 0 62 71 1 0 0 0 0 63 68 1 0 0 0 0 64 69 1 0 0 0 0 65 70 1 0 0 0 0 67 72 1 0 0 0 0 59 62 1 0 0 0 0 73 74 1 1 0 0 0 75 74 1 1 0 0 0 76 75 1 1 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 77 82 1 0 0 0 0 73 82 1 0 0 0 0 74 79 1 0 0 0 0 75 80 1 0 0 0 0 76 81 1 0 0 0 0 78 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 84 86 2 0 0 0 0 69 73 1 0 0 0 0 87 88 1 1 0 0 0 89 88 1 1 0 0 0 90 89 1 1 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 91 96 1 0 0 0 0 87 96 1 0 0 0 0 88 93 1 0 0 0 0 89 94 1 0 0 0 0 90 95 1 0 0 0 0 92 97 1 0 0 0 0 80 87 1 0 0 0 0 98 99 1 1 0 0 0 100 99 1 1 0 0 0 101100 1 1 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 102107 1 0 0 0 0 98107 1 0 0 0 0 99104 1 0 0 0 0 100105 1 0 0 0 0 101106 1 0 0 0 0 103108 1 0 0 0 0 104109 1 0 0 0 0 109110 1 0 0 0 0 109111 2 0 0 0 0 94 98 1 0 0 0 0 112113 1 1 0 0 0 114113 1 1 0 0 0 115114 1 1 0 0 0 115116 1 0 0 0 0 116117 1 0 0 0 0 116121 1 0 0 0 0 112121 1 0 0 0 0 113118 1 0 0 0 0 114119 1 0 0 0 0 115120 1 0 0 0 0 117122 1 0 0 0 0 105112 1 0 0 0 0 123124 1 1 0 0 0 125124 1 1 0 0 0 126125 1 1 0 0 0 126127 1 0 0 0 0 127128 1 0 0 0 0 127132 1 0 0 0 0 123132 1 0 0 0 0 124129 1 0 0 0 0 125130 1 0 0 0 0 126131 1 0 0 0 0 128133 1 0 0 0 0 129134 1 0 0 0 0 134135 1 0 0 0 0 134136 2 0 0 0 0 119123 1 0 0 0 0 137138 1 1 0 0 0 138139 1 1 0 0 0 140139 1 1 0 0 0 140141 1 0 0 0 0 141142 1 0 0 0 0 141146 1 0 0 0 0 138143 1 0 0 0 0 139144 1 0 0 0 0 140145 1 0 0 0 0 137146 1 0 0 0 0 118137 1 0 0 0 0 M END > LMISSP0504AP08 > > GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) > C98H174N4O42 > 2079.16 > Sphingolipids [SP] > Neutral glycosphingolipids [SP05] > Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glc- (Lacto series) [SP0504] > - > > - > - > - > - > - > - > - > - > - > 44260739 > - > - > Active (generated by computational methods) > - $$$$