Accord 08271317182D 114119 0 0 0 0 0 0 0 0999 V2000 24.2883 7.1761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.5815 7.5831 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.8744 7.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6968 6.4693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8796 6.4693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9953 7.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1392 6.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1392 5.2342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4325 6.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9662 8.2495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1875 8.2652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7204 6.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0080 6.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2955 6.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5831 6.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8706 6.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1582 6.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4458 6.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7333 6.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0209 6.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3084 6.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5960 6.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8835 6.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1711 6.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4587 6.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7462 6.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0338 6.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1617 7.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4492 7.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7368 7.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0243 7.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3119 7.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5995 7.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8870 7.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1746 7.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4621 7.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7497 7.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0372 7.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3248 7.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6125 7.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9000 7.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0000 9.7639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3536 9.5153 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.4451 9.7751 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.5311 9.5356 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.0586 10.3538 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.9671 10.0943 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.5446 10.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5565 9.3653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8428 9.7201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5508 10.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8812 10.3337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0374 10.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9044 9.8121 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.9959 10.0718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.0819 9.8323 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.6094 10.6506 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.5179 10.3910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.0954 10.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1073 9.6621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3936 10.0168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5988 11.1828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4320 10.6304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5882 10.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1015 11.8790 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 17.1931 12.1387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.2790 11.8993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.8066 12.7175 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.7150 12.4580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.2926 12.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3044 11.7290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5908 12.0837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7959 13.2498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6291 12.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7853 13.0328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6460 11.2384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7376 11.4982 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8235 11.2587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3511 12.0770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2595 11.8174 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8371 12.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8489 11.0885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1353 11.4432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3404 12.4799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1736 12.0568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3298 12.3922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7211 10.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0367 10.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3095 10.8891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1905 10.5979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2821 10.8577 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3680 10.6182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8956 11.4364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8040 11.1769 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3816 11.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3934 10.4479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6798 10.8027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8849 11.9687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7181 11.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8743 11.7517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8842 10.9021 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1400 10.3198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7965 9.4396 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8568 9.5383 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6008 10.1207 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1552 9.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5370 10.1691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2427 8.9912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5246 9.7666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9445 11.0010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1771 10.5155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6231 9.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9916 10.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3813 9.6156 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 3 28 2 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 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 6 42 1 0 0 0 0 43 44 1 1 0 0 0 45 44 1 1 0 0 0 46 45 1 1 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 52 1 0 0 0 0 43 52 1 0 0 0 0 44 49 1 0 0 0 0 45 50 1 0 0 0 0 46 51 1 0 0 0 0 48 53 1 0 0 0 0 42 43 1 0 0 0 0 54 55 1 1 0 0 0 56 55 1 1 0 0 0 57 56 1 1 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 63 1 0 0 0 0 54 63 1 0 0 0 0 55 60 1 0 0 0 0 56 61 1 0 0 0 0 57 62 1 0 0 0 0 59 64 1 0 0 0 0 51 54 1 0 0 0 0 65 66 1 1 0 0 0 67 66 1 1 0 0 0 68 67 1 1 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 69 74 1 0 0 0 0 65 74 1 0 0 0 0 66 71 1 0 0 0 0 67 72 1 0 0 0 0 68 73 1 0 0 0 0 70 75 1 0 0 0 0 62 65 1 0 0 0 0 76 77 1 1 0 0 0 78 77 1 1 0 0 0 79 78 1 1 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 80 85 1 0 0 0 0 76 85 1 0 0 0 0 77 82 1 0 0 0 0 78 83 1 0 0 0 0 79 84 1 0 0 0 0 81 86 1 0 0 0 0 82 87 1 0 0 0 0 87 88 1 0 0 0 0 87 89 2 0 0 0 0 72 76 1 0 0 0 0 90 91 1 1 0 0 0 92 91 1 1 0 0 0 93 92 1 1 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 94 99 1 0 0 0 0 90 99 1 0 0 0 0 91 96 1 0 0 0 0 92 97 1 0 0 0 0 93 98 1 0 0 0 0 95100 1 0 0 0 0 83 90 1 0 0 0 0 101102 1 1 0 0 0 103102 1 1 0 0 0 104103 1 1 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 105110 1 0 0 0 0 101110 1 0 0 0 0 102107 1 0 0 0 0 103108 1 0 0 0 0 104109 1 0 0 0 0 106111 1 0 0 0 0 107112 1 0 0 0 0 112113 1 0 0 0 0 112114 2 0 0 0 0 97101 1 0 0 0 0 M END > LMISSP0502BE02 > > GalNAcalpha1-3Galbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/18:0) > C76H137N3O33 > 1619.91 > Sphingolipids [SP] > Neutral glycosphingolipids [SP05] > Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502] > - > > - > - > - > - > - > - > - > - > - > 44260405 > - > - > Active (generated by computational methods) > - $$$$