Mrv0541 02241509422D 78 80 0 0 0 0 999 V2000 4.3426 -1.9983 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3426 -2.8233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6280 -1.5858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6280 -3.2358 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9136 -1.9983 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9136 -2.8233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0570 -1.5858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1991 -1.5858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6280 -4.0608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1991 -3.2358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0570 -3.2358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1967 -0.7608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7751 -1.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4865 -1.5756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2040 -1.9828 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9154 -1.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2100 -2.8078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6329 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3443 -1.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4907 -0.7509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0591 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4881 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4881 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7736 -1.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7736 -3.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0591 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9171 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9171 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2025 -1.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2025 -3.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3447 -3.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6302 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4846 -3.6483 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4846 -4.4733 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7701 -3.2358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7701 -4.8858 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0558 -3.6483 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0558 -4.4733 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6587 -3.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7701 -5.7108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6587 -4.8858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1991 -4.8858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6611 -2.4108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3731 -5.2983 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3731 -6.1233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0876 -4.8858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0876 -6.5358 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8021 -5.2983 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8021 -6.1233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5165 -4.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0876 -7.3608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5165 -6.5358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6587 -6.5358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5189 -4.0608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6381 -0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3527 -0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0673 -0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9237 -0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2092 -0.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4947 -0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7803 -0.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0658 -0.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3515 -0.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6371 -0.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9228 -0.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2071 -0.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2108 0.4835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7818 -0.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7817 0.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7809 0.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0664 0.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3518 0.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4953 0.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2099 0.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9243 0.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6387 0.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3530 0.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0675 0.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 6 5 1 0 0 0 0 1 7 1 1 0 0 0 5 8 1 1 0 0 0 4 9 1 1 0 0 0 6 10 1 6 0 0 0 2 11 1 6 0 0 0 8 12 1 0 0 0 0 7 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 15 17 1 1 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 14 20 1 6 0 0 0 19 21 1 0 0 0 0 24 22 1 0 0 0 0 25 23 1 0 0 0 0 21 24 1 0 0 0 0 26 25 1 0 0 0 0 28 27 1 0 0 0 0 29 27 1 0 0 0 0 30 28 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 26 31 1 0 0 0 0 31 32 1 0 0 0 0 34 33 1 0 0 0 0 35 33 1 0 0 0 0 36 34 1 0 0 0 0 37 35 1 0 0 0 0 38 36 1 0 0 0 0 38 37 1 0 0 0 0 33 10 1 1 0 0 0 37 39 1 1 0 0 0 36 40 1 1 0 0 0 38 41 1 1 0 0 0 34 42 1 6 0 0 0 39 43 1 0 0 0 0 45 44 1 0 0 0 0 46 44 1 0 0 0 0 47 45 1 0 0 0 0 48 46 1 0 0 0 0 49 47 1 0 0 0 0 49 48 1 0 0 0 0 44 41 1 6 0 0 0 48 50 1 1 0 0 0 47 51 1 1 0 0 0 49 52 1 1 0 0 0 45 53 1 6 0 0 0 50 54 1 0 0 0 0 56 55 1 0 0 0 0 57 56 1 0 0 0 0 58 55 1 0 0 0 0 59 58 1 0 0 0 0 60 59 1 0 0 0 0 61 60 1 0 0 0 0 62 61 1 0 0 0 0 63 62 1 0 0 0 0 64 63 1 0 0 0 0 65 64 1 0 0 0 0 65 66 1 0 0 0 0 66 20 1 0 0 0 0 66 67 2 0 0 0 0 57 68 1 0 0 0 0 68 69 1 0 0 0 0 71 70 1 0 0 0 0 72 71 1 0 0 0 0 73 70 1 0 0 0 0 74 73 1 0 0 0 0 75 74 1 0 0 0 0 76 75 1 0 0 0 0 77 76 1 0 0 0 0 78 77 1 0 0 0 0 69 78 1 0 0 0 0 M END > CHEBI:84999 > alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/23:0) > A glycotriaosylceramide having α-D-galactosyl-(1→4)-β-D-galactosyl-(1→4)-β-D-glucosyl as the glycotriaosyl component attached to the Cer(d18:1/23:0). > 3 > Gb3(d18:1/23:0) > N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]tricosanamide > C59H111NO18 > 1122.50850 > 1121.78012 > 0 > CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC > InChI=1S/C59H111NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-47(65)60-42(43(64)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)41-73-57-53(71)50(68)55(45(39-62)75-57)78-59-54(72)51(69)56(46(40-63)76-59)77-58-52(70)49(67)48(66)44(38-61)74-58/h34,36,42-46,48-59,61-64,66-72H,3-33,35,37-41H2,1-2H3,(H,60,65)/b36-34+/t42-,43+,44+,45+,46+,48-,49-,50+,51+,52+,53+,54+,55+,56-,57+,58+,59-/m0/s1 > KNXYBODBPUDJGN-SXTNRVBASA-N $$$$