Mrv0541 02231220102D 116120 0 0 1 0 999 V2000 8.2143 -4.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0217 -4.9280 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2781 -5.7122 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7272 -6.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9200 -6.1563 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6636 -5.3722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6947 -8.7243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9942 -8.2884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2665 -8.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2393 -9.5017 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9398 -9.9374 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6674 -9.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3068 -10.6446 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.8575 -10.0303 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.6011 -9.2463 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.7938 -9.0762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2429 -9.6903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4994 -10.4745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1412 -10.9186 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8848 -10.1345 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0775 -9.9645 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5266 -10.5787 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7831 -11.3628 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5903 -11.5328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2959 -12.9312 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4887 -12.7611 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9378 -13.3752 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1942 -14.1594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0016 -14.3293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5524 -13.7152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5725 -4.3138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1032 -6.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0854 -5.8822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8927 -6.9808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9579 -3.9739 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1507 -3.8038 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8943 -3.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0869 -2.8499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5089 -3.3598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5998 -4.4181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3798 -4.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9308 -3.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6363 -5.2680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5940 -5.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7956 -7.0381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5660 -8.2412 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5932 -7.4167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3209 -7.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0214 -7.4638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5116 -9.8903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4698 -7.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8383 -8.6299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0363 -10.7621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7442 -8.9451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3043 -7.0896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0390 -8.1450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4844 -10.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1848 -11.1507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7567 -11.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2322 -11.9769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9485 -11.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4357 -9.5204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6648 -10.2003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1519 -8.6321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5631 -11.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2580 -15.1135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8468 -12.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1306 -13.2052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9393 -10.2713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5374 -8.2921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6434 -14.7735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4699 -11.6990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7300 -8.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4736 -7.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1793 -8.7362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2049 -11.8728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6542 -12.4869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0902 -14.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8047 -15.2748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5191 -14.8623 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.2337 -15.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9481 -14.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6627 -15.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3769 -14.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3769 -14.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0915 -13.6249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0915 -12.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8060 -12.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8060 -11.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5204 -11.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5204 -10.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2349 -9.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2349 -9.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9494 -8.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9494 -7.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8047 -16.0999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5191 -16.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2337 -16.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9481 -16.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9481 -17.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6627 -17.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6627 -18.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3769 -18.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0915 -18.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8060 -18.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5204 -18.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5204 -17.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2349 -17.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2349 -16.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9494 -16.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9494 -15.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6639 -14.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6639 -14.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3783 -13.6249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5191 -17.3373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5191 -14.0374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 7 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 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 13 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 19 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 25 1 0 0 0 0 2 31 1 6 0 0 0 5 32 1 6 0 0 0 3 33 1 1 0 0 0 5 34 1 1 0 0 0 1 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 35 39 1 1 0 0 0 36 40 1 6 0 0 0 31 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 32 44 2 0 0 0 0 32 45 1 0 0 0 0 9 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 47 34 1 6 0 0 0 10 50 1 1 0 0 0 7 51 1 1 0 0 0 46 52 1 6 0 0 0 11 53 1 6 0 0 0 7 54 1 6 0 0 0 51 55 2 0 0 0 0 51 56 1 0 0 0 0 50 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 23 60 1 1 0 0 0 19 61 1 1 0 0 0 20 62 1 1 0 0 0 17 62 1 1 0 0 0 14 63 1 1 0 0 0 15 64 1 1 0 0 0 13 65 1 1 0 0 0 29 66 1 1 0 0 0 25 67 1 1 0 0 0 27 68 1 1 0 0 0 26 60 1 6 0 0 0 22 69 1 6 0 0 0 16 70 1 6 0 0 0 28 71 1 6 0 0 0 65 72 1 0 0 0 0 70 73 1 0 0 0 0 73 74 1 0 0 0 0 73 75 2 0 0 0 0 21 54 1 1 0 0 0 61 76 1 0 0 0 0 67 77 1 0 0 0 0 79 78 1 0 0 0 0 80 79 1 0 0 0 0 81 80 1 0 0 0 0 82 81 2 0 0 0 0 83 82 1 0 0 0 0 84 83 1 0 0 0 0 85 84 1 0 0 0 0 86 85 1 0 0 0 0 87 86 1 0 0 0 0 88 87 1 0 0 0 0 89 88 1 0 0 0 0 90 89 1 0 0 0 0 91 90 1 0 0 0 0 92 91 1 0 0 0 0 93 92 1 0 0 0 0 94 93 1 0 0 0 0 95 94 1 0 0 0 0 79 96 1 1 0 0 0 97 96 1 0 0 0 0 98 97 1 0 0 0 0 99 98 1 0 0 0 0 100 99 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 106105 2 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 97115 2 0 0 0 0 105104 1 0 0 0 0 80116 1 6 0 0 0 66 78 1 0 0 0 0 M END > BMDB0004924 > bmdb > CCCCCCCCCCCCC\C=C\[C@@H](O)[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)NC(=O)CCCCCCC\C=C/CCCCCCCC > InChI=1S/C78H136N4O34/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-56(95)82-47(48(91)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)43-107-73-65(101)64(100)67(54(41-86)109-73)111-74-66(102)71(68(55(42-87)110-74)112-72-59(81-46(5)90)63(99)61(97)52(39-84)108-72)116-78(76(105)106)37-50(93)58(80-45(4)89)70(115-78)62(98)53(40-85)113-77(75(103)104)36-49(92)57(79-44(3)88)69(114-77)60(96)51(94)38-83/h20-21,32,34,47-55,57-74,83-87,91-94,96-102H,6-19,22-31,33,35-43H2,1-5H3,(H,79,88)(H,80,89)(H,81,90)(H,82,95)(H,103,104)(H,105,106)/b21-20-,34-32+/t47-,48+,49-,50-,51+,52+,53+,54+,55+,57+,58+,59+,60+,61-,62+,63+,64+,65+,66+,67+,68-,69?,70?,71+,72-,73+,74-,77+,78-/m0/s1 > RXBMZCCWNCEMOZ-YZYIWMAGSA-N > C78H136N4O34 > 1673.9208 > 1672.90359752 > 34 > 179.15594516145893 > 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-[(9Z)-octadec-9-enamido]octadec-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 > 1.56 > 0.9875607929999968 > -3.96 > 1 > 5 > -2 > 3.1180540032236013 > 2.4492356253686416 > -3.685478687168658 > 606.9800000000002 > 404.97810000000004 > 55 > 0 > 1.83e-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-[(9Z)-octadec-9-enamido]octadec-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 > BMDB0004924 > Ganglioside GD2 (d18:1/9Z-18:1) > GalNAc-beta1->4(NeuAc-alpha2->8NeuAc2->3)Gal-beta1->4Glc-beta1->1'Cer; GalNAc-beta1->4(NeuAc-alpha2->8NeuAc2->3)LacCer; GD2 Ganglioside $$$$