Mrv1652310011601122D 136139 0 0 1 0 999 V2000 -13.6892 9.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8425 20.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6126 3.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8554 9.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9192 9.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0725 20.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2776 9.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9442 19.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5077 9.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1743 19.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8661 9.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0460 18.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0961 9.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2760 18.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4545 9.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1477 17.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6846 9.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3778 17.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0430 8.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2730 9.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7863 10.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6580 11.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8881 11.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2465 11.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4765 11.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8349 10.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0650 11.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2494 16.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4233 10.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4795 15.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6534 10.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3512 15.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0118 10.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5812 14.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2419 10.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4529 13.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6002 10.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0945 13.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1697 10.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9662 12.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8113 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6617 4.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6727 9.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1346 7.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2540 11.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7447 6.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9176 8.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1211 10.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1871 4.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0136 8.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4795 11.3077 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6078 12.1226 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8368 4.3451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4530 9.1367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5602 6.4654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1257 10.4186 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5250 6.4337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0460 9.2332 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5812 10.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4113 5.0519 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6111 8.3270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3850 6.4806 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7673 9.9000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1471 6.9755 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9442 10.3445 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3026 10.8631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8691 8.7887 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8159 9.5296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8106 5.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9890 7.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6390 9.0850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5327 10.5668 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2274 9.3073 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7026 4.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6250 9.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0610 5.0822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0505 8.8628 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5864 5.0367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3914 8.0591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7096 11.0113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3098 7.1571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0240 11.5299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5865 7.5113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1477 8.1219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3622 4.2997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7939 8.3330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3778 12.4190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4375 3.6232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0751 9.6785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1609 5.7435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2229 9.6777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7844 7.2025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5373 10.1963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9274 6.7076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7141 10.6409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 11.6781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7407 7.9737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4725 4.8599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5743 3.7486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8001 9.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0243 10.2915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8910 11.0854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3558 10.1223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4043 9.7518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4575 9.0110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6831 5.6240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6354 5.7889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2087 8.0531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2806 8.5664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1713 7.9737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6314 8.5664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8645 13.7525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1963 12.3449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2494 11.6040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8379 11.8263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0120 4.3300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2333 8.8688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9595 7.1874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8956 10.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3668 7.2434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6876 8.7146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2361 5.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8308 8.5949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9857 5.7587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9974 9.6037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7693 7.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5858 9.8259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0725 11.1595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5107 8.2701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1743 10.0482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2099 6.4957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7987 7.9433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4318 9.3132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6610 11.3817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0991 8.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 19 17 1 0 0 0 0 20 19 2 0 0 0 0 21 20 1 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 24 23 1 0 0 0 0 25 24 1 0 0 0 0 26 25 1 0 0 0 0 27 26 1 0 0 0 0 28 27 1 0 0 0 0 29 18 1 0 0 0 0 30 28 1 0 0 0 0 31 29 1 0 0 0 0 32 30 1 0 0 0 0 33 31 1 0 0 0 0 34 32 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 39 37 1 0 0 0 0 40 38 1 0 0 0 0 41 39 2 0 0 0 0 42 40 1 0 0 0 0 50 3 1 4 0 0 0 51 4 1 4 0 0 0 52 49 1 0 0 0 0 53 41 1 0 0 0 0 53 52 1 0 0 0 0 54 43 1 0 0 0 0 55 44 1 0 0 0 0 56 45 1 0 0 0 0 57 46 1 6 0 0 0 58 47 1 0 0 0 0 59 48 1 1 0 0 0 60 42 1 0 0 0 0 61 54 1 0 0 0 0 62 55 1 0 0 0 0 63 56 1 0 0 0 0 64 57 1 0 0 0 0 65 58 1 0 0 0 0 67 66 1 0 0 0 0 69 59 1 0 0 0 0 69 66 1 0 0 0 0 70 61 1 0 0 0 0 70 63 1 0 0 0 0 71 62 1 0 0 0 0 71 65 1 0 0 0 0 72 64 1 0 0 0 0 72 68 1 0 0 0 0 73 67 1 0 0 0 0 74 68 1 0 0 0 0 77 43 1 0 0 0 0 77 75 1 1 0 0 0 78 44 1 0 0 0 0 78 76 1 1 0 0 0 79 50 2 0 0 0 0 61 79 1 6 0 0 0 80 51 2 0 0 0 0 62 80 1 6 0 0 0 52 81 1 1 0 0 0 81 60 2 0 0 0 0 82 45 1 0 0 0 0 83 46 1 0 0 0 0 84 47 1 0 0 0 0 85 48 1 0 0 0 0 86 50 1 0 0 0 0 87 51 1 0 0 0 0 53 88 1 6 0 0 0 54 89 1 6 0 0 0 55 90 1 6 0 0 0 56 91 1 1 0 0 0 60 92 1 4 0 0 0 63 93 1 6 0 0 0 64 94 1 1 0 0 0 65 95 1 6 0 0 0 66 96 1 1 0 0 0 67 97 1 1 0 0 0 68 98 1 1 0 0 0 99 75 2 0 0 0 0 100 75 1 0 0 0 0 101 76 2 0 0 0 0 102 76 1 0 0 0 0 103 49 1 0 0 0 0 73103 1 1 0 0 0 104 57 1 0 0 0 0 104 74 1 0 0 0 0 105 59 1 0 0 0 0 105 73 1 0 0 0 0 69106 1 1 0 0 0 74106 1 6 0 0 0 58107 1 1 0 0 0 77107 1 6 0 0 0 108 70 1 0 0 0 0 108 77 1 0 0 0 0 109 71 1 0 0 0 0 109 78 1 0 0 0 0 72110 1 6 0 0 0 78110 1 6 0 0 0 111 19 1 0 0 0 0 112 20 1 0 0 0 0 113 39 1 0 0 0 0 114 41 1 0 0 0 0 52115 1 1 0 0 0 53116 1 6 0 0 0 54117 1 1 0 0 0 55118 1 1 0 0 0 56119 1 1 0 0 0 57120 1 1 0 0 0 58121 1 1 0 0 0 59122 1 6 0 0 0 61123 1 6 0 0 0 62124 1 6 0 0 0 63125 1 6 0 0 0 64126 1 1 0 0 0 65127 1 1 0 0 0 66128 1 6 0 0 0 67129 1 6 0 0 0 68130 1 6 0 0 0 69131 1 1 0 0 0 132 70 1 0 0 0 0 133 71 1 0 0 0 0 72134 1 1 0 0 0 73135 1 6 0 0 0 74136 1 1 0 0 0 M END > BMDB0004918 > bmdb > [H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCCCCCCCC(O)=N[C@@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@@]3(C[C@]([H])(O)[C@@]([H])(N=C(C)O)C([H])(O3)[C@]([H])(O)[C@@]([H])(CO)O[C@@]3(C[C@]([H])(O)[C@@]([H])(N=C(C)O)C([H])(O3)[C@]([H])(O)[C@]([H])(O)CO)C(O)=O)C(O)=O)[C@@]2([H])O)[C@]([H])(O)[C@]1([H])O)[C@]([H])(O)C(\[H])=C(/[H])CCCCCCCCCCCCC > InChI=1S/C78H139N3O29/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(92)81-52(53(88)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-103-73-67(97)66(96)69(59(48-85)105-73)106-74-68(98)72(64(94)57(46-83)104-74)110-78(76(101)102)44-55(90)62(80-51(4)87)71(109-78)65(95)58(47-84)107-77(75(99)100)43-54(89)61(79-50(3)86)70(108-77)63(93)56(91)45-82/h19-20,39,41,52-59,61-74,82-85,88-91,93-98H,5-18,21-38,40,42-49H2,1-4H3,(H,79,86)(H,80,87)(H,81,92)(H,99,100)(H,101,102)/b20-19-,41-39+/t52-,53+,54-,55-,56+,57+,58+,59+,61+,62+,63+,64-,65+,66+,67-,68+,69+,70?,71?,72-,73+,74-,77+,78-/m0/s1 > ODLSIOMURUFLJN-GAMKTUFHSA-N > C78H139N3O29 > 1582.962 > 1581.949425468 > 32 > 249 > 177.6265222571499 > 0 > 19 > 0 > 0 > (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-{[(17Z)-1-hydroxyhexacos-17-en-1-ylidene]amino}octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 3.95 > 8.210593548209284 > -4.97 > 1 > 4 > -2 > 3.208271107337066 > 2.6997116278126096 > 2.2025341242599095 > 529.4300000000002 > 399.83659999999963 > 59 > 0 > 1.69e-02 g/l > (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-{[(17Z)-1-hydroxyhexacos-17-en-1-ylidene]amino}octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > BMDB0004918 > Ganglioside GD3 (d18:1/26:1(17Z)) > alpha-N-Acetylneuraminyl-2,8-alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,4-beta-glucosyl-1,1'-ceramide; alpha-N-Acetylneuraminyl-2,8-alpha-N-acetylneuraminyl-2,3-beta-delta-galactosyl-1,4-beta-glucosyl-1,1'-ceramide; Ganglioside GD3; Ganglioside Glac2; GD3; Glac2; II3(NeuAc)2-LacCer; LMG 4; N,N'-diacetyl-Ganglioside GD3; N,N'-Diacetylganglioside GD3; N-Acetylneuraminyl N-acetylneuraminylgalactosylglucosylceramide; NeuAc-alpha2->8NeuAc-alpha2->3Gal-beta1->4Glc-beta1->1'Cer; NeuAc-alpha2->8NeuAc-alpha2->3Gal-beta1->4Glc-beta1->1'Cer(d18:1/26:1; NeuAc-alpha2->8NeuAc2->3LacCer; NeuAc-GD3 $$$$