HMDB00809.mol Mrv1652305231920302D 110114 0 0 0 0 999 V2000 -7.8594 3.5064 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8594 2.6813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1449 2.2688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4304 2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4304 3.5064 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1449 3.9189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4304 1.0313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4304 0.2063 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7159 -0.2063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0015 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0015 1.0313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7159 1.4438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0015 -1.4438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0015 -2.2688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2869 -2.6813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5724 -2.2688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5724 -1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2869 -1.0313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1435 -1.4438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1435 -2.2688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 -2.6813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -1.0313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2125 -4.6529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6822 -5.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8696 -5.1417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5875 -4.3663 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1178 -3.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9303 -3.8777 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1449 1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7159 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9303 -2.8051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8580 -2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.9189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8580 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7159 3.9189 0.0000 C 0 0 0 0 0 0 0 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0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3393 -5.7736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7750 -4.2231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4340 -6.6922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5269 -5.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9966 -6.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2447 -4.8551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.0313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 3.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 4.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0015 5.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0015 5.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7159 6.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7159 7.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4304 7.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4304 8.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 8.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 9.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8594 10.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8594 10.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5739 11.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5739 12.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 -1.4438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1435 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 -3.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -4.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -5.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -5.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0015 -6.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0015 -7.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7159 -7.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7159 -8.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4304 -8.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4304 -9.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 -10.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 -10.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8594 -11.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8594 -12.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 -1.0313 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 3 31 1 1 0 0 0 7 31 1 1 0 0 0 9 32 1 1 0 0 0 13 32 1 1 0 0 0 14 33 1 1 0 0 0 30 33 1 6 0 0 0 16 34 1 1 0 0 0 20 34 1 1 0 0 0 23 35 1 6 0 0 0 21 36 1 6 0 0 0 36 37 1 0 0 0 0 19 38 1 6 0 0 0 24 39 1 1 0 0 0 5 40 1 1 0 0 0 6 41 1 1 0 0 0 1 42 1 1 0 0 0 2 43 1 6 0 0 0 40 44 1 0 0 0 0 11 45 1 1 0 0 0 12 46 1 1 0 0 0 18 47 1 1 0 0 0 15 48 1 6 0 0 0 8 49 1 6 0 0 0 45 50 1 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 2 0 0 0 0 30 54 1 1 0 0 0 54 55 1 0 0 0 0 54 56 2 0 0 0 0 26 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 1 0 0 0 27 62 1 1 0 0 0 28 63 1 6 0 0 0 57 64 1 6 0 0 0 62 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 2 0 0 0 0 35 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 1 0 0 0 70 71 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 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 69 1 0 0 0 0 92 91 1 0 0 0 0 93 92 2 0 0 0 0 94 93 1 0 0 0 0 95 94 1 0 0 0 0 96 95 1 0 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 105104 1 0 0 0 0 106105 1 0 0 0 0 107106 1 0 0 0 0 108107 1 0 0 0 0 71109 2 0 0 0 0 91110 1 1 0 0 0 M END > BMDB0000809 > bmdb > CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](C)[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]3NC(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)\C=C\CCCCCCCCCCCCCCC > InChI=1S/C77H139N3O30/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-56(90)80-49(50(87)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2)45-101-73-65(97)63(95)68(55(44-84)105-73)107-75-66(98)71(110-77(76(99)100)40-51(88)57(78-47(4)85)70(109-77)59(91)52(89)41-81)67(46(3)102-75)106-72-58(79-48(5)86)69(61(93)54(43-83)103-72)108-74-64(96)62(94)60(92)53(42-82)104-74/h36,38,46,49-55,57-75,81-84,87-89,91-98H,6-35,37,39-45H2,1-5H3,(H,78,85)(H,79,86)(H,80,90)(H,99,100)/b38-36+/t46-,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+,75+,77+/m1/s1 > WHRNXVBQVRYAKH-MBNVEIDWSA-N > C77H139N3O30 > 1586.9297 > 1585.944340123 > 30 > 249 > 177.28139799250386 > 0 > 19 > 0 > 0 > (2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2R,3S,4E)-3-hydroxy-2-icosanamidoicos-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-6-methyloxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 3.18 > 4.8060653773333355 > -4.39 > 1 > 5 > -1 > 11.59326309238388 > 2.833712884047354 > -3.6786211370289132 > 520.3499999999999 > 392.8638 > 55 > 0 > 6.42e-02 g/l > (2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2R,3S,4E)-3-hydroxy-2-icosanamidoicos-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-6-methyloxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > BMDB0000809 > N-Glycoloylganglioside GM1 > GM1 Ganglioside $$$$