Marvin 06131114132D 120126 0 0 1 0 999 V2000 8.8703 -13.4578 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0687 -13.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2948 -14.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6674 -13.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6678 -14.1794 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9177 -14.8725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0446 -12.6890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1061 -14.1275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0922 -14.8868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3280 -15.5564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8285 -14.1701 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3881 -14.8679 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5255 -14.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0708 -15.5649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2671 -14.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4351 -13.4018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7582 -15.6216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6913 -15.6083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -16.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7056 -17.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9554 -16.3251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8897 -11.7295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1513 -11.3299 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4368 -11.7423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1513 -10.5047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7222 -11.3292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4369 -12.5679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4368 -10.0914 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7222 -10.5040 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0315 -11.7278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7224 -12.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4129 -9.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0075 -10.0907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7224 -13.8050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0082 -12.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6882 -8.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4372 -8.0172 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4372 -8.8421 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7223 -7.6046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7223 -9.2546 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1522 -9.2546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0074 -8.0172 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0074 -8.8421 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7223 -10.0520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1522 -10.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2923 -7.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2923 -9.2546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8673 -10.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4372 -10.4921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6048 -8.0723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0074 -10.4646 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2923 -10.0520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5775 -10.4646 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5775 -11.2896 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2923 -11.7021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0074 -11.2896 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8624 -10.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2923 -12.5272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7223 -11.7021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8624 -9.2271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1517 -7.6045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1517 -6.8621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4917 -6.4495 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8666 -6.4495 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4917 -5.6245 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0708 -6.8347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8666 -5.6245 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5541 -6.8621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1517 -5.2396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7766 -5.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5541 -5.2396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2416 -4.8271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2416 -4.0571 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9565 -5.2396 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9565 -3.6446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5541 -3.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6440 -4.8271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9290 -6.0371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6440 -4.0571 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3590 -5.2396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3590 -3.6446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8392 -4.0297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0735 -4.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7332 -3.6172 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.4203 -4.0295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.7332 -2.8476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1349 -3.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4478 -4.8539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3928 -2.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8495 -4.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3928 -1.6109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1074 -2.8202 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 19.5641 -3.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2786 -4.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9933 -3.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7078 -3.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3674 -3.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0820 -3.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0826 -4.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3925 -5.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3930 -6.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6792 -6.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6798 -7.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9898 -7.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0178 -8.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7527 -4.4149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4735 -6.3894 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7589 -6.8018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4735 -5.5642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0443 -6.3887 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7590 -7.6274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7589 -5.1510 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0443 -5.5635 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3536 -6.7873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0445 -8.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7350 -4.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3296 -5.1502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0445 -8.8646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3302 -7.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0103 -3.9637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 6 0 0 0 6 9 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 5 15 1 1 0 0 0 11 16 1 1 0 0 0 12 17 1 6 0 0 0 9 18 1 1 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 6 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 1 0 0 0 27 31 1 0 0 0 0 28 32 1 1 0 0 0 29 33 1 1 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 28 29 1 0 0 0 0 32 36 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 6 0 0 0 39 42 1 0 0 0 0 40 43 1 0 0 0 0 40 44 1 1 0 0 0 41 45 1 0 0 0 0 42 46 1 1 0 0 0 43 47 1 1 0 0 0 45 48 1 0 0 0 0 45 49 2 0 0 0 0 42 43 1 0 0 0 0 46 50 1 0 0 0 0 51 44 1 1 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 51 56 1 0 0 0 0 53 57 1 1 0 0 0 54 22 1 1 0 0 0 55 58 1 1 0 0 0 56 59 1 6 0 0 0 57 60 1 0 0 0 0 1 58 1 6 0 0 0 37 61 1 1 0 0 0 62 61 1 1 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 63 65 1 0 0 0 0 63 66 1 1 0 0 0 64 67 1 0 0 0 0 64 68 1 6 0 0 0 65 69 1 0 0 0 0 65 70 1 1 0 0 0 67 71 1 1 0 0 0 72 71 1 6 0 0 0 72 73 1 0 0 0 0 72 74 1 0 0 0 0 73 75 1 0 0 0 0 73 76 1 1 0 0 0 74 77 1 0 0 0 0 74 78 1 1 0 0 0 75 79 1 0 0 0 0 77 80 1 6 0 0 0 79 81 1 1 0 0 0 67 69 1 0 0 0 0 77 79 1 0 0 0 0 76 82 1 0 0 0 0 81 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 84 86 1 6 0 0 0 85 87 1 0 0 0 0 85 88 1 1 0 0 0 86 89 1 0 0 0 0 87 90 2 0 0 0 0 89 91 2 0 0 0 0 89 92 1 0 0 0 0 90 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 70106 1 0 0 0 0 107 66 1 1 0 0 0 107108 1 0 0 0 0 107109 1 0 0 0 0 108110 1 0 0 0 0 108111 1 6 0 0 0 109112 1 0 0 0 0 110113 1 0 0 0 0 110114 1 1 0 0 0 111115 1 0 0 0 0 112116 1 1 0 0 0 113117 1 1 0 0 0 115118 2 0 0 0 0 115119 1 0 0 0 0 112113 1 0 0 0 0 116120 1 0 0 0 0 M END > CHEBI:62296 > beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->3)-[beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer > A sialohexaosylceramide consisting of a branched heptasaccharide made up from one sialyl residue, two galactose residues, three N-acetylglucosamine residues and a glucose residue at the reducing end attached to the ceramide portion via a β-linkage. > 3 > beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-[beta-D-GalpNAc-(1->4)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer > (2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside > C72H122N5O41R > 1713.74800 > 1712.76152 > 0 > [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\C=C\CCCCCCCCCCCCC)O[C@@H]2CO)[C@@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO > 7691804 $$$$