Accord 08271317182D 100104 0 0 0 0 0 0 0 0999 V2000 21.3228 7.2747 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.5850 7.6996 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.8469 7.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7493 6.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.8962 6.5369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.0610 7.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1233 6.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1233 5.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3855 6.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9867 8.3953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1737 8.4116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6422 6.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8985 6.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1547 6.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4110 6.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6673 6.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9235 6.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1798 6.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4361 6.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6923 6.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9486 6.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2049 6.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4611 6.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7174 6.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9737 6.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2299 6.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4862 6.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1028 7.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3591 7.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6154 7.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8716 7.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1279 7.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3842 7.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6404 7.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8967 7.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1530 7.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4092 7.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6655 7.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9218 7.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1781 7.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4344 7.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0658 9.9762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3910 9.7167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.4427 9.9878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.4885 9.7378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.9953 10.5920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.9436 10.3211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.5026 10.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5589 9.5601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7700 9.9304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4651 10.2860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8979 10.5709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0170 10.9211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7903 10.0264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8419 10.2976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.8878 10.0476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3945 10.9018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.3429 10.6308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.9019 10.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9582 9.8699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1693 10.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3834 11.4574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2972 10.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4163 11.2309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8644 12.1841 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 13.9160 12.4553 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9618 12.2053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4686 13.0595 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.4170 12.7885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9760 13.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0323 12.0276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2433 12.3979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4575 13.6151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3712 13.0384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4904 13.3886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7827 13.3556 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8343 13.6268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8802 13.3768 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3870 14.2310 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3353 13.9600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8943 14.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9506 13.1990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1617 13.5693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3758 14.6516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2896 14.2099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4087 14.5601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8171 12.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1466 12.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3875 12.9909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1754 12.6869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2271 12.9581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2729 12.7081 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7797 13.5623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7280 13.2913 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2870 13.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3433 12.5304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5544 12.9007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7686 14.1179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6823 13.5412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8014 13.8914 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 73 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 M END > LMISSP0502BK02 > > Galbeta1-3GalNAcbeta1-4Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/18:0) > C68H124N2O28 > 1416.83 > Sphingolipids [SP] > Neutral glycosphingolipids [SP05] > Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502] > - > > - > - > - > - > - > - > - > - > - > 44260453 > - > - > Active (generated by computational methods) > - $$$$