Accord 08271317182D 118123 0 0 0 0 0 0 0 0999 V2000 24.2882 7.1755 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.5817 7.5823 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.8751 7.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6965 6.4691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8798 6.4691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9949 7.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1397 6.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1397 5.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4334 6.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9664 8.2484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1880 8.2640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7216 6.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0095 6.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2975 6.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5854 6.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8734 6.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1613 6.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4492 6.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7371 6.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0251 6.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3130 6.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6009 6.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8889 6.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1767 6.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4647 6.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7526 6.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0406 6.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3285 6.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6165 6.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9043 6.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1923 6.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1628 7.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4507 7.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7385 7.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0265 7.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3144 7.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6024 7.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8903 7.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1783 7.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4661 7.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7541 7.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0420 7.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3299 7.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6179 7.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9058 7.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0000 9.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3536 9.5148 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.4452 9.7745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.5312 9.5351 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.0588 10.3533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.9672 10.0937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.5447 10.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5566 9.3648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8430 9.7195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5509 10.0601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8813 10.3331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0375 10.6685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9045 9.8115 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.9961 10.0713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.0821 9.8318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.6096 10.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.5181 10.3905 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.0956 10.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1075 9.6616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3939 10.0163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5990 11.1823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4322 10.6298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5884 10.9653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1018 11.8784 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 17.1934 12.1381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.2794 11.8986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.8069 12.7169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.7153 12.4573 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.2929 12.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3048 11.7284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5911 12.0831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7963 13.2491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6294 12.6967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7857 13.0321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6464 11.2378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7380 11.4976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8240 11.2581 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3516 12.0764 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2600 11.8168 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8375 12.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8494 11.0879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1358 11.4426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3409 12.4793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1741 12.0562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3303 12.3916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7215 10.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0371 10.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3100 10.8885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1911 10.5973 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2826 10.8571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3686 10.6176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8962 11.4358 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8046 11.1763 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3822 11.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3940 10.4474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6804 10.8021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8856 11.9681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7187 11.4157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8749 11.7511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8848 10.9015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1407 10.3193 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7972 9.4391 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8576 9.5378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6015 10.1202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1559 9.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5377 10.1685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2434 8.9907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5254 9.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9452 11.0004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1778 10.5149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6238 9.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9922 10.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3820 9.6150 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 29 30 1 0 0 0 0 30 31 1 0 0 0 0 3 32 2 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 43 44 1 0 0 0 0 44 45 1 0 0 0 0 6 46 1 0 0 0 0 47 48 1 1 0 0 0 49 48 1 1 0 0 0 50 49 1 1 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 56 1 0 0 0 0 47 56 1 0 0 0 0 48 53 1 0 0 0 0 49 54 1 0 0 0 0 50 55 1 0 0 0 0 52 57 1 0 0 0 0 46 47 1 0 0 0 0 58 59 1 1 0 0 0 60 59 1 1 0 0 0 61 60 1 1 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 62 67 1 0 0 0 0 58 67 1 0 0 0 0 59 64 1 0 0 0 0 60 65 1 0 0 0 0 61 66 1 0 0 0 0 63 68 1 0 0 0 0 55 58 1 0 0 0 0 69 70 1 1 0 0 0 71 70 1 1 0 0 0 72 71 1 1 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 73 78 1 0 0 0 0 69 78 1 0 0 0 0 70 75 1 0 0 0 0 71 76 1 0 0 0 0 72 77 1 0 0 0 0 74 79 1 0 0 0 0 66 69 1 0 0 0 0 80 81 1 1 0 0 0 82 81 1 1 0 0 0 83 82 1 1 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 84 89 1 0 0 0 0 80 89 1 0 0 0 0 81 86 1 0 0 0 0 82 87 1 0 0 0 0 83 88 1 0 0 0 0 85 90 1 0 0 0 0 86 91 1 0 0 0 0 91 92 1 0 0 0 0 91 93 2 0 0 0 0 76 80 1 0 0 0 0 94 95 1 1 0 0 0 96 95 1 1 0 0 0 97 96 1 1 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 98103 1 0 0 0 0 94103 1 0 0 0 0 95100 1 0 0 0 0 96101 1 0 0 0 0 97102 1 0 0 0 0 99104 1 0 0 0 0 87 94 1 0 0 0 0 105106 1 1 0 0 0 107106 1 1 0 0 0 108107 1 1 0 0 0 108109 1 0 0 0 0 109110 1 0 0 0 0 109114 1 0 0 0 0 105114 1 0 0 0 0 106111 1 0 0 0 0 107112 1 0 0 0 0 108113 1 0 0 0 0 110115 1 0 0 0 0 111116 1 0 0 0 0 116117 1 0 0 0 0 116118 2 0 0 0 0 101105 1 0 0 0 0 M END > LMISSP0502BE04 > > GalNAcalpha1-3Galbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/22:0) > C80H145N3O33 > 1675.98 > Sphingolipids [SP] > Neutral glycosphingolipids [SP05] > Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502] > - > > - > - > - > - > - > - > - > - > - > 44260407 > - > - > Active (generated by computational methods) > - $$$$