Mrv0541 02241202352D 87 89 0 0 1 0 999 V2000 6.2105 -13.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5377 -12.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7878 -13.1944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6150 -12.0293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3650 -11.6855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0377 -12.1631 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7876 -11.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8649 -10.9980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1923 -10.5204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4423 -10.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7696 -10.3865 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8469 -9.5651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1514 -9.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3761 -9.4268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5530 -9.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0197 -10.7303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6686 -11.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1462 -10.5906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0123 -12.0133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3128 -10.0692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9985 -12.8475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3282 -7.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7469 -7.8923 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3407 -8.6104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7595 -9.3211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5844 -9.3139 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9907 -8.5958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5719 -7.8851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9679 -8.6939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0710 -9.9412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5157 -8.6176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2699 -7.2689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1454 -7.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9704 -7.2649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3817 -7.9800 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2067 -7.9815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6204 -7.2678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2091 -6.5526 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3842 -6.5512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6229 -5.8388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4454 -7.2692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6179 -8.6967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7342 -6.5483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3403 -6.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0519 -5.8286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.7692 -6.2360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4808 -5.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1982 -6.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9097 -5.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6271 -6.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3387 -5.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0560 -6.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7674 -5.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4849 -6.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1964 -5.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9139 -6.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6253 -5.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3428 -6.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0542 -5.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7717 -6.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7751 -7.0610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0459 -5.0035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4833 -5.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7640 -5.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0512 -4.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3351 -5.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6222 -4.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9062 -5.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1933 -4.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4773 -5.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7645 -4.6339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0483 -5.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3356 -4.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6194 -5.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9066 -4.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1905 -5.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4777 -4.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7616 -5.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0488 -4.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3327 -5.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6199 -4.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9037 -5.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1909 -4.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4748 -5.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7620 -4.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7653 -3.7690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4801 -4.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 1 0 0 0 8 20 1 6 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 6 0 0 0 12 13 1 0 0 0 0 12 15 1 1 0 0 0 13 14 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 23 22 1 1 0 0 0 22 32 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 31 1 1 0 0 0 25 26 1 0 0 0 0 25 20 1 1 0 0 0 26 27 1 0 0 0 0 26 30 1 6 0 0 0 27 28 1 0 0 0 0 27 29 1 1 0 0 0 34 33 1 1 0 0 0 33 43 1 0 0 0 0 34 35 1 0 0 0 0 34 39 1 0 0 0 0 35 36 1 0 0 0 0 35 29 1 6 0 0 0 36 37 1 0 0 0 0 36 42 1 1 0 0 0 37 38 1 0 0 0 0 37 41 1 6 0 0 0 38 39 1 0 0 0 0 38 40 1 1 0 0 0 44 40 1 0 0 0 0 45 44 1 0 0 0 0 46 45 1 0 0 0 0 47 46 1 0 0 0 0 48 47 2 0 0 0 0 49 48 1 0 0 0 0 50 49 1 0 0 0 0 51 50 1 0 0 0 0 52 51 1 0 0 0 0 53 52 1 0 0 0 0 54 53 1 0 0 0 0 55 54 1 0 0 0 0 56 55 1 0 0 0 0 57 56 1 0 0 0 0 58 57 1 0 0 0 0 59 58 1 0 0 0 0 60 59 1 0 0 0 0 46 61 1 1 0 0 0 45 62 1 6 0 0 0 63 60 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 62 1 0 0 0 0 85 86 2 0 0 0 0 87 64 1 0 0 0 0 M END > BMDB0011931 > 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](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/C64H118N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-26-28-30-32-34-36-38-51(74)66-45(46(71)37-35-33-31-29-27-25-17-15-13-11-9-7-5-2)43-82-61-56(78)55(77)58(50(42-69)84-61)85-62-57(79)60(54(76)49(41-68)83-62)87-64(63(80)81)39-47(72)52(65-44(3)70)59(86-64)53(75)48(73)40-67/h35,37,45-50,52-62,67-69,71-73,75-79H,4-34,36,38-43H2,1-3H3,(H,65,70)(H,66,74)(H,80,81)/b37-35+/t45-,46+,47-,48+,49+,50+,52+,53+,54-,55+,56+,57+,58+,59?,60-,61+,62-,64-/m0/s1 > NVMUTWNBCCAIGX-CTLLNQFWSA-N > C64H118N2O21 > 1251.6225 > 1250.822708848 > 21 > 146.47630629015976 > 0 > 14 > 0 > 0 > (2S,4S,5R)-2-{[(2S,3R,4S,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}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 4.89 > 8.033430560666666 > -4.96 > 1 > 3 > -1 > 11.86644871366673 > 2.8378647826445436 > -3.6326129507222547 > 373.40999999999997 > 323.08059999999995 > 50 > 0 > 1.37e-02 g/l > (2S,4S,5R)-2-{[(2S,3R,4S,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}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > BMDB0011931 > Ganglioside GM3 (d18:1/23:0) $$$$