Mrv0541 02231220012D 107111 0 0 1 0 999 V2000 11.3453 -4.9322 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5263 -4.8301 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0288 -5.4881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3499 -6.2481 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1686 -6.3499 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6671 -5.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6252 -6.6548 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8064 -6.5531 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3089 -7.2110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6302 -7.9710 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.4488 -8.0729 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9463 -7.4145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4036 -9.7126 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0983 -8.9848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.5990 -8.2969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.4162 -8.4098 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.7271 -9.1740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.2231 -9.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9456 -6.6857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.1997 -5.9013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0050 -5.7267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.5590 -6.3382 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.3063 -7.1237 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.4999 -7.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6731 -10.1631 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.8558 -10.0505 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.3497 -10.7021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.6608 -11.4661 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.4779 -11.5786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.9854 -10.9279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8424 -4.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2050 -4.0722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2119 -5.3882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4921 -7.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7606 -5.7938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1222 -5.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7706 -8.8337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2882 -7.5338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2167 -6.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2574 -4.9413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.3670 -6.1648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5463 -9.2858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8976 -10.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7912 -12.3428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1791 -9.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5336 -10.5915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1554 -12.1189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9234 -7.7589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8620 -7.7349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1334 -8.6295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8545 -6.9082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0819 -10.2524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8695 -8.7482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1864 -5.4775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5198 -6.7409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9192 -6.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7258 -6.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9054 -7.5621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0639 -4.7674 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.3166 -3.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1234 -3.8091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7038 -4.3310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 -8.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8187 -9.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9927 -7.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6618 -4.3754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8010 -5.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6182 -5.3780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2018 -13.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7894 -13.7716 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.2018 -14.4861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.7894 -15.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2018 -15.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0269 -15.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4394 -16.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0269 -17.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4394 -18.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0269 -18.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4394 -19.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0269 -20.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4394 -20.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0269 -21.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4394 -22.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0269 -23.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4394 -23.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0269 -24.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9643 -13.7716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2168 -14.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1456 -14.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3983 -15.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3270 -16.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5795 -16.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5083 -17.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7609 -17.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6898 -18.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3659 -18.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2946 -19.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5472 -20.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4761 -20.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7286 -21.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6573 -22.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9099 -22.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8387 -23.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0913 -23.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0202 -24.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5406 -13.6482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0269 -14.4861 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 21 20 1 6 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 1 31 1 1 0 0 0 2 32 1 1 0 0 0 3 33 1 1 0 0 0 5 34 1 1 0 0 0 9 34 1 1 0 0 0 8 35 1 1 0 0 0 7 36 1 1 0 0 0 11 37 1 1 0 0 0 14 37 1 6 0 0 0 15 38 1 6 0 0 0 19 39 1 6 0 0 0 21 40 1 0 0 0 0 22 41 1 6 0 0 0 17 42 1 6 0 0 0 13 43 1 6 0 0 0 29 44 1 1 0 0 0 25 45 1 1 0 0 0 27 46 1 1 0 0 0 26 42 1 6 0 0 0 28 47 1 6 0 0 0 16 48 1 1 0 0 0 23 49 1 1 0 0 0 19 38 1 1 0 0 0 10 50 1 6 0 0 0 4 51 1 6 0 0 0 43 52 1 0 0 0 0 45 53 1 0 0 0 0 39 54 2 0 0 0 0 39 55 1 0 0 0 0 41 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 2 0 0 0 0 40 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 40 62 1 1 0 0 0 50 63 1 0 0 0 0 63 64 1 0 0 0 0 63 65 2 0 0 0 0 31 66 1 0 0 0 0 36 67 1 0 0 0 0 59 68 1 6 0 0 0 69 44 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 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 70 87 1 6 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 97 96 2 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 88106 2 0 0 0 0 95 96 1 0 0 0 0 71107 1 1 0 0 0 73 74 1 0 0 0 0 M END > BMDB0004854 > 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]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@H](O3)[C@@H](O)[C@@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC\C=C/CCCCCCCC > InChI=1S/C73H129N3O31/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(87)76-44(45(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-98-69-61(94)59(92)63(50(39-80)101-69)103-71-62(95)67(107-73(72(96)97)35-46(85)53(74-42(3)82)66(106-73)55(88)47(86)36-77)64(51(40-81)102-71)104-68-54(75-43(4)83)65(57(90)49(38-79)99-68)105-70-60(93)58(91)56(89)48(37-78)100-70/h19-20,31,33,44-51,53-71,77-81,84-86,88-95H,5-18,21-30,32,34-41H2,1-4H3,(H,74,82)(H,75,83)(H,76,87)(H,96,97)/b20-19-,33-31-/t44-,45+,46+,47+,48-,49-,50-,51-,53-,54-,55+,56+,57+,58+,59-,60-,61-,62-,63-,64+,65-,66+,67-,68+,69-,70+,71+,73+/m1/s1 > GKNKBTFUDIUEPH-DAJNGDRVSA-N > C73H129N3O31 > 1544.8069 > 1543.861004425 > 31 > 167.08572114516747 > 0 > 20 > 0 > 0 > (2S,4S,5R,6S)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2R,3S,4Z)-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-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-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 2.12 > 1.6189590939999963 > -3.89 > 1 > 5 > -1 > 11.577076642728505 > 2.8020197059253444 > -3.6786211370289132 > 540.5800000000002 > 377.1201000000001 > 51 > 0 > 2.00e-01 g/l > (2S,4S,5R,6S)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2R,3S,4Z)-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-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-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > BMDB0004854 > Ganglioside GM1 (18:1/9Z-18:1) > 1-O-[O-(N-acetyl-a-neuraminosyl)-(2)-O-[O-b-D-galactopyranosyl-(1)-2-(acetylamino)-2-deoxy-b-D-galactopyranosyl-(1)]-O-b-D-galactopyranosyl-(1)-b-D-glucopyranosyl]-Ceramide; 1-O-[O-(N-acetyl-a-neuraminosyl)-(2->3)-O-[O-b-D galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-b-D-galactopyranosyl-(1->4)]-O-b-D-galactopyranosyl-(1->4)-b-D-glucopyranosyl]-Ceramide; 1-O-[O-(N-acetyl-alpha-neuraminosyl)-(2)-O-[O-beta-delta-galactopyranosyl-(1)-2-(acetylamino)-2-deoxy-beta-delta-galactopyranosyl-(1)]-O-beta-delta-galactopyranosyl-(1)-beta-delta-glucopyranosyl]-Ceramide; 1-O-[O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-[O-beta-D galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-delta-galactopyranosyl-(1->4)]-O-beta-delta-galactopyranosyl-(1->4)-beta-delta-glucopyranosyl]-Ceramide; D-Galactosyl-1,3-beta-N-acetyl-D galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosyl-Nacylsphingosine; D-Galactosyl-N-acetyl-D galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosylceramide; delta-Galactosyl-1,3-beta-N-acetyl-D galactosaminyl-(N-acetylneuraminyl)-delta-galactosyl-delta-glucosyl-Nacylsphingosine; delta-Galactosyl-N-acetyl-D galactosaminyl-(N-acetylneuraminyl)-delta-galactosyl-delta-glucosylceramide; Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1->1'Cer; Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2>3)Gal-beta1->4Glc-beta1->1'Cer; Ganglioside GM1; GM1; GM1a; II3NeuAcGgOse4Cer; N-acetyl-Ganglioside GM1; N-Acetylganglioside GM1; NeuAc-GM1a $$$$