Mrv0541 02241202282D 112116 0 0 1 0 999 V2000 1.8336 -6.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0296 -7.3754 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4336 -7.9459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6297 -8.7472 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4218 -8.9781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0178 -8.4076 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8216 -7.6063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8098 -8.6384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6179 -9.7794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0338 -9.3177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6416 -7.7150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0415 -6.3431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6095 -5.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8055 -6.6961 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2096 -7.2666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4057 -8.0679 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1978 -8.2988 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7937 -7.7283 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5976 -6.9270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5857 -7.9592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3938 -9.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 -7.0357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8175 -5.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8495 -9.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0456 -10.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1091 -9.3801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2512 -6.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0345 -6.6025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2018 -7.4104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9850 -7.6694 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6010 -7.1206 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4337 -6.3127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6505 -6.0537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0498 -5.7638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3843 -7.3797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1523 -8.4772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0955 -5.5908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0866 -10.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5880 -11.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9079 -12.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7694 -11.2572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4496 -10.4967 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9481 -9.8394 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6282 -9.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8097 -8.9758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3111 -9.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6309 -10.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1323 -11.0509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3139 -10.9477 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7984 -11.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1291 -12.4134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0229 -10.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4523 -11.8113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1613 -8.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7227 -7.5991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8621 -8.2151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7667 -9.9426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0788 -4.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7859 -4.5391 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7714 -5.3640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4786 -5.7890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2002 -5.3891 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2147 -4.5642 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5076 -4.1393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9363 -4.1644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9073 -5.8142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4641 -6.6140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3572 -4.5140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6511 -4.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3653 -4.1632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0800 -4.5750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.7943 -4.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5091 -4.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2232 -4.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9380 -4.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6522 -4.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3670 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0811 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7960 -4.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5101 -4.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2249 -4.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9391 -4.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6540 -4.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3680 -4.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0828 -4.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0807 -5.4001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3645 -3.3381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7971 -4.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0821 -3.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3719 -3.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6532 -3.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9430 -3.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2243 -3.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5141 -3.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7955 -3.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0853 -3.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3666 -3.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6565 -3.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9378 -3.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2275 -3.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5089 -3.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7987 -2.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0800 -3.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3698 -2.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6511 -3.3823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9409 -2.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2223 -3.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5121 -2.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7934 -3.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0832 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0917 -2.1080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8008 -3.0948 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 2 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 M END > BMDB0011893 > bmdb > CCCCCCCCCCCCCCCCCCCCCCC(=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)\C=C\CCCCCCCCCCCCC > InChI=1S/C79H142N2O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-59(92)81-51(52(89)38-36-34-32-30-28-26-18-16-14-12-10-8-6-2)47-103-75-67(99)65(97)70(57(45-85)106-75)109-77-68(100)73(112-79(78(101)102)41-53(90)60(80-49(4)88)72(111-79)61(93)54(91)42-82)71(58(46-86)107-77)110-74-50(40-48(3)87)69(63(95)56(44-84)104-74)108-76-66(98)64(96)62(94)55(43-83)105-76/h36,38,50-58,60-77,82-86,89-91,93-100H,5-35,37,39-47H2,1-4H3,(H,80,88)(H,81,92)(H,101,102)/b38-36+/t50-,51+,52-,53+,54-,55-,56-,57-,58-,60-,61-,62+,63+,64+,65-,66-,67-,68-,69-,70-,71+,72?,73-,74+,75-,76+,77+,79+/m1/s1 > RLQDORSASYKBNB-AUXSPVDNSA-N > C79H142N2O31 > 1615.9676 > 1614.959655836 > 31 > 181.49102909481567 > 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,4E)-3-hydroxy-2-tricosanamidooctadec-4-en-1-yl]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 > 3.13 > 5.220501623333332 > -4.40 > 1 > 5 > -1 > 11.748133452930846 > 2.820121970770638 > -3.648377556084525 > 528.5500000000002 > 400.8372 > 58 > 0 > 6.43e-02 g/l > (2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-tricosanamidooctadec-4-en-1-yl]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 > BMDB0011893 > Ganglioside GM1 (d18:1/23:0) $$$$