Ketcher 09111809372D 1 1.00000 0.00000 0 76 79 0 1 0 999 V2000 3.3503 -27.2163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2821 -23.0573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2821 -22.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4706 -21.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1611 -21.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4706 -20.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5914 -22.1107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1611 -20.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0065 -22.1444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2821 -20.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5914 -20.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7122 -22.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0065 -20.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7122 -23.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8332 -22.1444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8518 -19.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8332 -24.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5914 -24.1731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9541 -22.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8518 -18.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7310 -20.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9541 -23.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8332 -25.1537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5914 -25.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0748 -22.1782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7310 -18.1883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0065 -18.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5763 -19.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6971 -21.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0748 -24.1731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4706 -25.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7122 -25.6947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5763 -18.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4554 -20.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4554 -18.1883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1274 -18.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7122 -20.6905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2295 -22.7193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9541 -25.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0748 -25.1537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1959 -25.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1959 -26.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0748 -27.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9541 -26.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3166 -25.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0748 -28.1971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8332 -27.1826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3166 -24.1394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3340 -18.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1452 -18.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9900 -18.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1452 -17.2082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.8686 -18.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0238 -19.6753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1333 -16.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7473 -18.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2847 -15.7436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0117 -15.7262 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 20.6259 -18.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5045 -18.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3833 -18.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2619 -18.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0729 -18.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9515 -18.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8301 -18.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7088 -18.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5875 -18.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4661 -18.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3447 -18.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2234 -18.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0344 -18.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5872 -28.9553 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3044 -28.2380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7988 -29.5937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3044 -29.6725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8686 -17.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 1 0 0 3 4 1 0 0 0 3 5 1 0 0 0 4 6 1 0 0 0 4 7 1 1 0 0 5 8 1 0 0 0 5 9 1 6 0 0 6 10 1 0 0 0 6 11 1 1 0 0 12 7 1 1 0 0 8 13 1 1 0 0 12 14 1 0 0 0 12 15 1 0 0 0 16 13 1 6 0 0 14 17 1 0 0 0 14 18 1 6 0 0 15 19 1 0 0 0 16 20 1 0 0 0 16 21 1 0 0 0 17 22 1 0 0 0 17 23 1 1 0 0 18 24 1 0 0 0 19 25 1 1 0 0 20 26 1 0 0 0 20 27 1 1 0 0 21 28 1 0 0 0 21 29 1 1 0 0 22 30 1 1 0 0 24 31 1 0 0 0 24 32 2 0 0 0 26 33 1 0 0 0 28 34 1 6 0 0 33 35 1 1 0 0 8 10 1 0 0 0 19 22 1 0 0 0 28 33 1 0 0 0 27 36 1 0 0 0 11 37 1 0 0 0 25 38 1 0 0 0 39 23 1 1 0 0 39 40 1 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 39 44 1 0 0 0 41 45 1 1 0 0 42 1 1 1 0 0 43 46 1 1 0 0 44 47 1 6 0 0 45 48 1 0 0 0 35 49 1 0 0 0 49 50 1 0 0 0 50 51 1 0 0 0 50 52 1 6 0 0 51 53 1 0 0 0 51 54 1 1 0 0 52 55 1 0 0 0 53 56 1 0 0 0 55 57 2 0 0 0 55 58 1 0 0 0 56 59 1 0 0 0 59 60 1 0 0 0 60 61 1 0 0 0 61 62 1 0 0 0 62 63 1 0 0 0 63 64 1 0 0 0 64 65 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 67 68 1 0 0 0 68 69 1 0 0 0 69 70 1 0 0 0 70 71 1 0 0 0 72 73 2 0 0 0 72 74 2 0 0 0 72 75 1 0 0 0 46 72 1 0 0 0 53 76 1 6 0 0 M CHG 1 75 -1 M END > CHEBI:142168 > SO3-3-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(t18:0)(1-) > 2 > sulfo-GA1(t18:0)(1-); SO3-GA1(t18:0)(1-); SO3-3-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylphytosphingosine(1-); SO3-3-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-(4R)-hydroxysphinganine(1-); SO3-3-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(t18:0)(1-); ganglioside SM1b (t18:0) > C45H80N2O27SR > 1113.182 > 1112.46692 > -1 > O[C@H]1[C@H](O[C@@H](O[C@@H]2[C@H]([C@H](O[C@@H]3[C@H](O)[C@H]([C@H](O[C@@H]4[C@H](O[C@@H](OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(=O)*)[C@@H]([C@H]4O)O)CO)O[C@@H]3CO)O)O[C@H](CO)[C@@H]2O)NC(C)=O)[C@@H]([C@H]1OS(=O)(=O)[O-])O)CO > 7553669 $$$$