Mrv1652310011601122D 134137 0 0 1 0 999 V2000 -12.8605 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 22.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8406 5.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2117 11.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 22.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 21.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7477 7.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9618 12.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8141 9.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4656 9.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3103 6.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3992 11.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 12.7875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 13.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9353 6.8985 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7743 12.0387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3444 8.7945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2881 12.7875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2780 9.2243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 11.1375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4050 7.5305 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0565 11.2635 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1568 8.9377 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0026 12.3750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8083 9.8562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 12.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 12.7875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2881 11.1375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6871 8.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5262 10.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 11.5500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 12.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5737 11.5500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7444 7.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9012 12.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0299 7.8170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4315 11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5925 7.3872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8689 11.1202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 12.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0016 9.2832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1834 10.1428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4979 6.4687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1171 12.5275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6531 6.1233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3046 12.6707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 8.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4390 9.7130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6208 9.7130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7444 6.5795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4588 7.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0888 12.0387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1834 12.9572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5602 8.4490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4996 8.4490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7137 10.7748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 11.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 12.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 15.2625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1228 6.7553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5868 11.8955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6265 9.5697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9959 9.9995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2174 7.6738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2440 11.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8747 8.1625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3386 10.4882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9693 9.0810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3014 10.9137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7503 11.8987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 10.7250 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 18 1 0 0 0 0 28 26 1 0 0 0 0 29 27 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 2 0 0 0 0 40 38 1 0 0 0 0 48 3 1 4 0 0 0 49 4 1 4 0 0 0 50 47 1 0 0 0 0 51 39 1 0 0 0 0 51 50 1 0 0 0 0 52 41 1 0 0 0 0 53 42 1 0 0 0 0 54 43 1 0 0 0 0 55 44 1 6 0 0 0 56 45 1 0 0 0 0 57 46 1 1 0 0 0 58 40 1 0 0 0 0 59 52 1 0 0 0 0 60 53 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 65 64 1 0 0 0 0 67 57 1 0 0 0 0 67 64 1 0 0 0 0 68 59 1 0 0 0 0 68 61 1 0 0 0 0 69 60 1 0 0 0 0 69 63 1 0 0 0 0 70 62 1 0 0 0 0 70 66 1 0 0 0 0 71 65 1 0 0 0 0 72 66 1 0 0 0 0 75 41 1 0 0 0 0 75 73 1 1 0 0 0 76 42 1 0 0 0 0 76 74 1 1 0 0 0 77 48 2 0 0 0 0 59 77 1 6 0 0 0 78 49 2 0 0 0 0 60 78 1 6 0 0 0 50 79 1 1 0 0 0 79 58 2 0 0 0 0 80 43 1 0 0 0 0 81 44 1 0 0 0 0 82 45 1 0 0 0 0 83 46 1 0 0 0 0 84 48 1 0 0 0 0 85 49 1 0 0 0 0 51 86 1 6 0 0 0 52 87 1 6 0 0 0 53 88 1 6 0 0 0 54 89 1 1 0 0 0 58 90 1 4 0 0 0 61 91 1 6 0 0 0 62 92 1 1 0 0 0 63 93 1 6 0 0 0 64 94 1 1 0 0 0 65 95 1 1 0 0 0 66 96 1 1 0 0 0 97 73 2 0 0 0 0 98 73 1 0 0 0 0 99 74 2 0 0 0 0 100 74 1 0 0 0 0 101 47 1 0 0 0 0 71101 1 1 0 0 0 102 55 1 0 0 0 0 102 72 1 0 0 0 0 103 57 1 0 0 0 0 103 71 1 0 0 0 0 67104 1 1 0 0 0 72104 1 6 0 0 0 56105 1 1 0 0 0 75105 1 6 0 0 0 106 68 1 0 0 0 0 106 75 1 0 0 0 0 107 69 1 0 0 0 0 107 76 1 0 0 0 0 70108 1 6 0 0 0 76108 1 6 0 0 0 109 19 1 0 0 0 0 110 20 1 0 0 0 0 111 37 1 0 0 0 0 112 39 1 0 0 0 0 50113 1 1 0 0 0 51114 1 6 0 0 0 52115 1 1 0 0 0 53116 1 1 0 0 0 54117 1 1 0 0 0 55118 1 1 0 0 0 56119 1 1 0 0 0 57120 1 6 0 0 0 59121 1 6 0 0 0 60122 1 6 0 0 0 61123 1 6 0 0 0 62124 1 1 0 0 0 63125 1 1 0 0 0 64126 1 6 0 0 0 65127 1 6 0 0 0 66128 1 6 0 0 0 67129 1 1 0 0 0 130 68 1 0 0 0 0 131 69 1 0 0 0 0 70132 1 1 0 0 0 71133 1 6 0 0 0 72134 1 1 0 0 0 M END > BMDB0004917 > bmdb > [H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCCCCCC(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/C76H135N3O29/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(90)79-50(51(86)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-101-71-65(95)64(94)67(57(46-83)103-71)104-72-66(96)70(62(92)55(44-81)102-72)108-76(74(99)100)42-53(88)60(78-49(4)85)69(107-76)63(93)56(45-82)105-75(73(97)98)41-52(87)59(77-48(3)84)68(106-75)61(91)54(89)43-80/h19-20,37,39,50-57,59-72,80-83,86-89,91-96H,5-18,21-36,38,40-47H2,1-4H3,(H,77,84)(H,78,85)(H,79,90)(H,97,98)(H,99,100)/b20-19-,39-37+/t50-,51+,52-,53-,54+,55+,56+,57+,59+,60+,61+,62-,63+,64+,65-,66+,67+,68?,69?,70-,71+,72-,75+,76-/m0/s1 > KTMUAIZWYIXNJC-QQRSHNOZSA-N > C76H135N3O29 > 1554.908 > 1553.918125339 > 32 > 243 > 173.26336243019924 > 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-{[(15Z)-1-hydroxytetracos-15-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 > 3.67 > 7.321456218209287 > -4.93 > 1 > 4 > -2 > 3.208271107337066 > 2.6997116278126096 > 2.2025341242599095 > 529.4300000000002 > 390.63459999999964 > 57 > 0 > 1.82e-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-{[(15Z)-1-hydroxytetracos-15-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 > BMDB0004917 > Ganglioside GD3 (d18:1/24:1(15Z)) > 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(d18:1/24:1; NeuAc-alpha2->8NeuAc2->3LacCer; NeuAc-GD3 $$$$