Mrv0541 02241202262D 113117 0 0 1 0 999 V2000 1.8336 -6.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0296 -7.4052 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4336 -7.9756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6298 -8.7769 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4218 -9.0078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0178 -8.4373 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8217 -7.6360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8098 -8.6682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6179 -9.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0338 -9.3475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6416 -7.7448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0415 -6.3729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6095 -5.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8056 -6.7259 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2096 -7.2964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4057 -8.0977 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1978 -8.3285 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7938 -7.7580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5976 -6.9567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5857 -7.9889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3938 -9.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 -7.0655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8175 -5.6936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8495 -9.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0456 -10.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1092 -9.4099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2512 -6.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0345 -6.6323 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2018 -7.4401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9850 -7.6992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6010 -7.1503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4337 -6.3425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6505 -6.0835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0497 -5.7937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3843 -7.4094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1523 -8.5070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0955 -5.6207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0865 -10.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5879 -11.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9078 -12.1505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7694 -11.2869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4495 -10.5264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9481 -9.8692 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6281 -9.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8096 -9.0056 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3110 -9.6628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6309 -10.4233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1323 -11.0806 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3138 -10.9774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7984 -11.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1291 -12.4431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0229 -10.1714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4523 -11.8410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1613 -8.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7227 -7.6288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8620 -8.2449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7666 -9.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0788 -4.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7859 -4.5689 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7713 -5.3938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4785 -5.8189 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2001 -5.4190 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2146 -4.5940 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5075 -4.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9362 -4.1942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9071 -5.8440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4640 -6.6437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3572 -4.5438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6547 -4.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3651 -4.1802 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0836 -4.5857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.7940 -4.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5125 -4.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2229 -4.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9414 -4.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6518 -4.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3703 -4.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0806 -4.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7992 -4.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5095 -4.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2281 -4.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9384 -4.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6570 -4.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3673 -4.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0858 -4.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0916 -5.4107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3570 -3.3552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7963 -4.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0752 -3.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3613 -2.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6463 -3.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9323 -2.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2173 -3.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5034 -2.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7884 -3.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0745 -2.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3595 -3.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6456 -2.9551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9306 -3.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2166 -2.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5016 -3.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7877 -2.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0727 -3.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3588 -2.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6438 -3.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9299 -2.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2148 -3.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5009 -2.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7859 -3.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0720 -2.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0731 -2.1186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.7902 -2.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5042 -3.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 1 0 0 0 4 5 1 0 0 0 0 4 10 1 1 0 0 0 5 6 1 0 0 0 0 5 9 1 6 0 0 0 6 7 1 0 0 0 0 6 8 1 1 0 0 0 14 13 1 1 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 1 0 0 0 16 17 1 0 0 0 0 16 8 1 1 0 0 0 17 18 1 0 0 0 0 17 21 1 6 0 0 0 18 19 1 0 0 0 0 18 20 1 1 0 0 0 24 21 1 0 0 0 0 25 24 1 0 0 0 0 26 24 2 0 0 0 0 28 27 1 1 0 0 0 27 37 1 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 29 20 1 1 0 0 0 30 31 1 0 0 0 0 30 36 1 1 0 0 0 31 32 1 0 0 0 0 31 35 1 6 0 0 0 32 33 1 0 0 0 0 32 34 1 1 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 42 41 1 1 0 0 0 42 43 1 0 0 0 0 42 47 1 0 0 0 0 43 44 1 0 0 0 0 43 57 1 6 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 54 1 1 0 0 0 45 36 1 6 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 53 1 6 0 0 0 49 50 1 0 0 0 0 49 52 1 1 0 0 0 50 51 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 59 58 1 1 0 0 0 58 68 1 0 0 0 0 59 60 1 0 0 0 0 59 64 1 0 0 0 0 60 61 1 0 0 0 0 60 34 1 6 0 0 0 61 62 1 0 0 0 0 61 67 1 1 0 0 0 62 63 1 0 0 0 0 62 66 1 6 0 0 0 63 64 1 0 0 0 0 63 65 1 1 0 0 0 69 65 1 0 0 0 0 70 69 1 0 0 0 0 71 70 1 0 0 0 0 72 71 1 0 0 0 0 73 72 1 0 0 0 0 74 73 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 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 1 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 71 86 1 1 0 0 0 70 87 1 6 0 0 0 88 85 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 106107 1 0 0 0 0 107108 1 0 0 0 0 108109 1 0 0 0 0 109110 1 0 0 0 0 110 87 1 0 0 0 0 110111 2 0 0 0 0 112 89 1 0 0 0 0 113112 1 0 0 0 0 M END > BMDB0011885 > bmdb > CCCCCCCCCCCCCCCCCCCCCCCC(=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]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](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@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC > InChI=1S/C80H146N2O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-60(93)82-52(53(90)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)48-104-76-68(100)66(98)71(58(46-86)107-76)110-78-69(101)74(113-80(79(102)103)42-54(91)61(81-50(4)89)73(112-80)62(94)55(92)43-83)72(59(47-87)108-78)111-75-51(41-49(3)88)70(64(96)57(45-85)105-75)109-77-67(99)65(97)63(95)56(44-84)106-77/h51-59,61-78,83-87,90-92,94-101H,5-48H2,1-4H3,(H,81,89)(H,82,93)(H,102,103)/t51-,52+,53-,54+,55-,56-,57-,58-,59-,61-,62-,63+,64+,65+,66-,67-,68-,69-,70-,71-,72+,73?,74-,75+,76-,77+,78+,80+/m1/s1 > SZZMNTYKRBDYBV-SGZBOYEWSA-N > C80H146N2O31 > 1632.01 > 1630.990955964 > 31 > 183.9499803914926 > 0 > 19 > 0 > 0 > (2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-tetracosanamidooctadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 3.29 > 5.871084485000003 > -4.44 > 1 > 5 > -1 > 11.748133532689511 > 2.8201219707706384 > -3.648377556084525 > 528.5500000000002 > 404.4756 > 60 > 0 > 5.97e-02 g/l > (2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-tetracosanamidooctadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > BMDB0011885 > Ganglioside GM1 (d18:0/24:0) $$$$