Accord 08271317182D 116121 0 0 0 0 0 0 0 0999 V2000 24.2882 7.1757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.5816 7.5826 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.8748 7.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6966 6.4692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8797 6.4692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9950 7.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1396 6.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1396 5.2344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4330 6.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9663 8.2488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1878 8.2645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7212 6.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0089 6.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2968 6.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5846 6.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8724 6.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1601 6.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4480 6.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7358 6.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0235 6.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3113 6.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5992 6.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8869 6.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1747 6.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4625 6.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7504 6.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0381 6.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3259 6.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6138 6.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1623 7.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4502 7.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7380 7.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0257 7.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3135 7.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6014 7.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8891 7.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1769 7.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4647 7.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7525 7.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0403 7.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3281 7.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6160 7.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9037 7.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0000 9.7636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3536 9.5150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.4452 9.7747 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.5312 9.5353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.0587 10.3535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.9671 10.0940 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.5447 10.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5565 9.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8429 9.7198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5508 10.0604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8812 10.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0374 10.6688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9044 9.8117 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.9960 10.0715 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.0820 9.8320 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.6095 10.6503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.5180 10.3907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.0955 10.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1074 9.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3937 10.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5989 11.1825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4321 10.6301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5883 10.9655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1017 11.8786 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 17.1932 12.1384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.2792 11.8989 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.8067 12.7171 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.7152 12.4576 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.2927 12.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3046 11.7287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5910 12.0834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7961 13.2494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6293 12.6970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7855 13.0324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6462 11.2381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7378 11.4978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8238 11.2584 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3513 12.0766 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2597 11.8171 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8373 12.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8492 11.0881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1355 11.4429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3407 12.4796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1739 12.0564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3301 12.3919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7213 10.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0369 10.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3098 10.8887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1908 10.5976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2823 10.8573 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3683 10.6178 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8959 11.4361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8043 11.1765 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3819 11.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3937 10.4476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6801 10.8023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8852 11.9683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7184 11.4159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8746 11.7513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8845 10.9018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1404 10.3195 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7969 9.4393 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8572 9.5380 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6012 10.1204 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1555 9.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5373 10.1688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2431 8.9909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5250 9.7663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9448 11.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1774 10.5151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6235 9.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9919 10.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3816 9.6152 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 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 3 30 2 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 35 36 1 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 6 44 1 0 0 0 0 45 46 1 1 0 0 0 47 46 1 1 0 0 0 48 47 1 1 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 54 1 0 0 0 0 45 54 1 0 0 0 0 46 51 1 0 0 0 0 47 52 1 0 0 0 0 48 53 1 0 0 0 0 50 55 1 0 0 0 0 44 45 1 0 0 0 0 56 57 1 1 0 0 0 58 57 1 1 0 0 0 59 58 1 1 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 60 65 1 0 0 0 0 56 65 1 0 0 0 0 57 62 1 0 0 0 0 58 63 1 0 0 0 0 59 64 1 0 0 0 0 61 66 1 0 0 0 0 53 56 1 0 0 0 0 67 68 1 1 0 0 0 69 68 1 1 0 0 0 70 69 1 1 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 71 76 1 0 0 0 0 67 76 1 0 0 0 0 68 73 1 0 0 0 0 69 74 1 0 0 0 0 70 75 1 0 0 0 0 72 77 1 0 0 0 0 64 67 1 0 0 0 0 78 79 1 1 0 0 0 80 79 1 1 0 0 0 81 80 1 1 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 82 87 1 0 0 0 0 78 87 1 0 0 0 0 79 84 1 0 0 0 0 80 85 1 0 0 0 0 81 86 1 0 0 0 0 83 88 1 0 0 0 0 84 89 1 0 0 0 0 89 90 1 0 0 0 0 89 91 2 0 0 0 0 74 78 1 0 0 0 0 92 93 1 1 0 0 0 94 93 1 1 0 0 0 95 94 1 1 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 96101 1 0 0 0 0 92101 1 0 0 0 0 93 98 1 0 0 0 0 94 99 1 0 0 0 0 95100 1 0 0 0 0 97102 1 0 0 0 0 85 92 1 0 0 0 0 103104 1 1 0 0 0 105104 1 1 0 0 0 106105 1 1 0 0 0 106107 1 0 0 0 0 107108 1 0 0 0 0 107112 1 0 0 0 0 103112 1 0 0 0 0 104109 1 0 0 0 0 105110 1 0 0 0 0 106111 1 0 0 0 0 108113 1 0 0 0 0 109114 1 0 0 0 0 114115 1 0 0 0 0 114116 2 0 0 0 0 99103 1 0 0 0 0 M END > LMISSP0502BE03 > > GalNAcalpha1-3Galbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/20:0) > C78H141N3O33 > 1647.94 > Sphingolipids [SP] > Neutral glycosphingolipids [SP05] > Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502] > - > > - > - > - > - > - > - > - > - > - > 44260406 > - > - > Active (generated by computational methods) > - $$$$