Mrv0541 02231220112D 118122 0 0 1 0 999 V2000 13.2288 -6.8536 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2288 -7.6786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5142 -6.4411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5142 -8.0911 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7998 -6.8536 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7998 -7.6786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2577 -8.6794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2577 -9.5044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5432 -8.2669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5432 -9.9169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8287 -8.6794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8287 -9.5044 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5535 -10.7191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1142 -9.9169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1142 -8.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1254 -7.5363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9722 -9.9169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9722 -8.2669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5142 -8.7173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6971 -6.5504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3115 -6.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3115 -5.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7567 -7.9420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4067 -6.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1260 -6.5672 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.8355 -6.9881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.5548 -6.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2644 -7.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9837 -6.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6932 -7.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4125 -6.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1221 -7.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8413 -6.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5509 -7.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2702 -6.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9797 -7.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6990 -6.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4086 -7.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1279 -6.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8374 -7.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8258 -7.8130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1357 -5.7422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8550 -5.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8646 -4.5132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9420 -12.2997 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6603 -11.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9344 -13.1246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3709 -12.3129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6450 -13.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3633 -13.1378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0891 -11.9070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0739 -13.5569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7922 -13.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7998 -12.3261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5028 -13.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1194 -12.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7155 -13.0293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6984 -11.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5567 -6.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6374 -14.3687 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9191 -14.7746 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9413 -15.5996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1932 -16.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2480 -14.5519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3652 -14.7607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3364 -15.9615 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7489 -16.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5113 -15.9615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3364 -17.3905 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0988 -16.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5113 -17.3905 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7489 -18.1050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0988 -18.1050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2738 -16.6760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8613 -15.9615 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0363 -15.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6238 -15.2471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5113 -18.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3364 -18.8195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0988 -19.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3364 -15.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6219 -14.7240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0508 -14.7240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8613 -17.3905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2738 -15.2471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9922 -10.6077 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9922 -11.4327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2777 -10.1952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2777 -11.8452 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5632 -10.6077 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5632 -11.4327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2880 -12.6475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8487 -11.8452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8487 -10.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8599 -9.4646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0446 -12.2528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0446 -13.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7591 -13.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -13.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5625 -5.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2837 -5.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9912 -5.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7125 -5.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4201 -5.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1412 -5.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8488 -5.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5700 -5.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2776 -5.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9988 -5.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7063 -5.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4275 -5.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1351 -5.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8563 -5.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5638 -5.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2850 -5.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9926 -5.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7138 -5.5515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4213 -5.9758 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 8 7 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 12 11 1 0 0 0 0 10 13 1 1 0 0 0 12 14 1 1 0 0 0 11 15 1 1 0 0 0 16 15 1 0 0 0 0 8 17 1 6 0 0 0 7 18 1 1 0 0 0 6 18 1 6 0 0 0 4 19 1 1 0 0 0 1 20 1 1 0 0 0 5 21 1 1 0 0 0 22 21 1 0 0 0 0 2 23 1 6 0 0 0 24 20 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 2 0 0 0 0 29 28 1 0 0 0 0 30 29 1 0 0 0 0 31 30 1 0 0 0 0 32 31 1 0 0 0 0 33 32 1 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 35 1 0 0 0 0 37 36 1 0 0 0 0 38 37 1 0 0 0 0 39 38 1 0 0 0 0 40 39 1 0 0 0 0 26 41 1 1 0 0 0 25 42 1 6 0 0 0 44 43 2 0 0 0 0 42 43 1 0 0 0 0 46 45 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 50 48 1 0 0 0 0 50 49 1 0 0 0 0 48 51 1 6 0 0 0 50 52 1 1 0 0 0 45 13 1 6 0 0 0 53 52 1 0 0 0 0 54 53 2 0 0 0 0 55 53 1 0 0 0 0 57 56 2 0 0 0 0 58 56 1 0 0 0 0 45 56 1 1 0 0 0 59 40 1 0 0 0 0 60 49 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 61 64 1 1 0 0 0 60 65 1 6 0 0 0 67 66 1 0 0 0 0 68 66 1 0 0 0 0 69 67 1 0 0 0 0 70 68 1 0 0 0 0 71 69 1 0 0 0 0 71 70 1 0 0 0 0 69 72 1 6 0 0 0 71 73 1 1 0 0 0 70 74 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 73 1 0 0 0 0 79 78 2 0 0 0 0 80 78 1 0 0 0 0 82 81 2 0 0 0 0 83 81 1 0 0 0 0 66 81 1 1 0 0 0 66 64 1 6 0 0 0 74 84 1 6 0 0 0 75 85 1 1 0 0 0 87 86 1 0 0 0 0 88 86 1 0 0 0 0 89 87 1 0 0 0 0 90 88 1 0 0 0 0 91 89 1 0 0 0 0 91 90 1 0 0 0 0 89 92 1 1 0 0 0 91 93 1 1 0 0 0 90 94 1 1 0 0 0 95 94 1 0 0 0 0 87 96 1 6 0 0 0 86 14 1 1 0 0 0 98 97 2 0 0 0 0 99 97 1 0 0 0 0 96 97 1 0 0 0 0 100 43 1 0 0 0 0 101100 1 0 0 0 0 102101 1 0 0 0 0 103102 1 0 0 0 0 104103 1 0 0 0 0 105104 1 0 0 0 0 106105 1 0 0 0 0 107106 1 0 0 0 0 108107 1 0 0 0 0 109108 1 0 0 0 0 110109 1 0 0 0 0 111110 1 0 0 0 0 112111 1 0 0 0 0 113112 1 0 0 0 0 114113 1 0 0 0 0 115114 1 0 0 0 0 116115 1 0 0 0 0 117116 1 0 0 0 0 118117 1 0 0 0 0 M END > BMDB0004927 > bmdb > CCCCCCCCCCCCCCCCCCCC(=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]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC > InChI=1S/C80H142N4O34/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-58(97)84-49(50(93)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)45-109-75-67(103)66(102)69(56(43-88)111-75)113-76-68(104)73(70(57(44-89)112-76)114-74-61(83-48(5)92)65(101)63(99)54(41-86)110-74)118-80(78(107)108)39-52(95)60(82-47(4)91)72(117-80)64(100)55(42-87)115-79(77(105)106)38-51(94)59(81-46(3)90)71(116-79)62(98)53(96)40-85/h34,36,49-57,59-76,85-89,93-96,98-104H,6-33,35,37-45H2,1-5H3,(H,81,90)(H,82,91)(H,83,92)(H,84,97)(H,105,106)(H,107,108)/b36-34+/t49-,50+,51-,52-,53+,54+,55+,56+,57+,59+,60+,61+,62+,63-,64+,65+,66+,67+,68+,69+,70-,71?,72?,73+,74-,75+,76-,79+,80-/m0/s1 > ONUDHQSSNJFFIP-LLXXMCGDSA-N > C80H142N4O34 > 1703.9899 > 1702.950547712 > 34 > 186.50560257000558 > 0 > 22 > 0 > 0 > (2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-icosanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > 1.84 > 2.238619779666663 > -4.08 > 1 > 5 > -2 > 3.1180540032236013 > 2.4492356253686416 > -3.685478687168658 > 606.9800000000001 > 413.0635 > 58 > 0 > 1.41e-01 g/l > (2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-icosanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > 0 > BMDB0004927 > Ganglioside GD2 (d18:1/20:0) > GalNAc-beta1->4(NeuAc-alpha2->8NeuAc2->3)Gal-beta1->4Glc-beta1->1'Cer; GalNAc-beta1->4(NeuAc-alpha2->8NeuAc2->3)LacCer; GD2 Ganglioside $$$$