Mrv1652310011601122D 132135 0 0 1 0 999 V2000 -10.7171 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 27.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9740 23.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4787 18.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 27.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 26.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 25.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 25.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 24.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 23.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 23.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 16.0875 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 -2.1434 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 16.5000 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 0.7145 16.0875 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 1.4289 16.5000 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 2.1434 16.0875 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 2.8579 16.5000 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 3.5724 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5450 21.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1019 16.6433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1174 20.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6056 19.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6884 22.7842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9484 18.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 17.7375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4302 18.5625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2595 21.9592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.3841 17.4185 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.4029 20.7217 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1460 17.7375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7932 19.3145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2881 16.0875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9740 21.5467 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.8538 18.0505 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.6884 20.3092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8605 17.3250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5110 18.5392 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0026 17.3250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2881 17.7375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1460 16.0875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0026 16.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.9740 20.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0413 17.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 16.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5737 17.3250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4315 16.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7326 20.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5716 15.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5450 20.7217 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2894 16.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.6884 21.9592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1359 18.8257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 17.3250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1174 19.4842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 18.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8878 20.2330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4029 23.1967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2306 19.7442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 18.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2595 22.7842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1965 17.5618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4029 21.5467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 16.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6884 19.4842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 17.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6985 18.3960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 17.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 18.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4504 21.6402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2023 20.2330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3841 15.5815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0413 15.0928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 17.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 17.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 16.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2629 19.9465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2595 20.3092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7591 17.1320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 16.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 20.2125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 18.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 18.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 18.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9740 22.3717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6662 18.1938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4029 19.8967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 16.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3235 18.6825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 15.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2595 21.1342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5716 17.2752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6884 21.1342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 18.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2548 19.3234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 16.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 18.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 15.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 16.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3226 19.9740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2444 18.1208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 16.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 18.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 15.6750 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 1 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 1 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 6 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 1 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 1 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 6 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 1 0 0 0 109 37 1 0 0 0 0 110 39 1 0 0 0 0 50111 1 1 0 0 0 51112 1 6 0 0 0 52113 1 1 0 0 0 53114 1 6 0 0 0 54115 1 1 0 0 0 55116 1 1 0 0 0 56117 1 1 0 0 0 57118 1 6 0 0 0 59119 1 6 0 0 0 60120 1 1 0 0 0 61121 1 6 0 0 0 62122 1 1 0 0 0 63123 1 1 0 0 0 64124 1 6 0 0 0 65125 1 6 0 0 0 66126 1 6 0 0 0 67127 1 1 0 0 0 128 68 1 0 0 0 0 129 69 1 0 0 0 0 70130 1 1 0 0 0 71131 1 6 0 0 0 72132 1 1 0 0 0 M END > BMDB0004920 > bmdb > [H]\C(CCCCCCCCCCCCC)=C(\[H])[C@@]([H])(O)[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)N=C(O)CCCCCCCCCCCCCCCCCCCCCCC > InChI=1S/C76H137N3O29/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/h37,39,50-57,59-72,80-83,86-89,91-96H,5-36,38,40-47H2,1-4H3,(H,77,84)(H,78,85)(H,79,90)(H,97,98)(H,99,100)/b39-37+/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 > SBFBJTPSDBNJKB-MZOKEKBGSA-N > C76H137N3O29 > 1556.924 > 1555.933775403 > 32 > 245 > 174.99006930659363 > 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-[(1-hydroxytetracosylidene)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 > 3.70 > 7.683377874875949 > -4.87 > 1 > 4 > -2 > 3.208271107337066 > 2.6997116278126096 > 2.2025341242599095 > 529.4300000000002 > 389.5179999999996 > 58 > 0 > 2.12e-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-[(1-hydroxytetracosylidene)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 > BMDB0004920 > Ganglioside GD3 (d18:1/24:0) > 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->8NeuAc2->3LacCer; NeuAc-GD3 $$$$