Mrv0541 02231220132D 94 97 0 0 1 0 999 V2000 13.2288 -6.8536 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2288 -7.6786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5142 -6.4411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5142 -8.0911 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7998 -6.8536 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7998 -7.6786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2577 -8.6794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2577 -9.5044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5432 -8.2669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5432 -9.9169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8287 -8.6794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8287 -9.5044 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5535 -10.7191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1142 -9.9169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1142 -8.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1254 -7.5363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9722 -9.9169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9722 -8.2669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5142 -8.7173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6971 -6.5504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3115 -6.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3115 -5.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7567 -7.9420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4067 -6.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1260 -6.5672 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.8355 -6.9881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.5548 -6.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2644 -7.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9837 -6.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6932 -7.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4125 -6.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1221 -7.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8413 -6.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5509 -7.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2702 -6.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9797 -7.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6990 -6.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4086 -7.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1279 -6.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8374 -7.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8258 -7.8130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1357 -5.7422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8550 -5.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8646 -4.5132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9420 -12.2997 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6603 -11.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9344 -13.1246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3709 -12.3129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6450 -13.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3633 -13.1378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0891 -11.9070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0739 -13.5569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7922 -13.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7998 -12.3261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5028 -13.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1194 -12.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7155 -13.0293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6984 -11.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6374 -14.3687 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9191 -14.7746 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9413 -15.5996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1932 -16.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2480 -14.5519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3652 -14.7607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9922 -10.6077 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9922 -11.4327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2777 -10.1952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2777 -11.8452 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5632 -10.6077 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5632 -11.4327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2880 -12.6475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8487 -11.8452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8487 -10.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8599 -9.4646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0446 -12.2528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0446 -13.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7591 -13.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -13.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5625 -5.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2837 -5.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9912 -5.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7125 -5.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4201 -5.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1412 -5.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8488 -5.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5567 -6.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5700 -5.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2776 -5.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9988 -5.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7063 -5.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4275 -5.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1351 -5.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8563 -5.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5638 -5.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 6 5 1 0 0 0 0 8 7 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 12 11 1 0 0 0 0 10 13 1 1 0 0 0 12 14 1 1 0 0 0 11 15 1 1 0 0 0 16 15 1 0 0 0 0 8 17 1 6 0 0 0 7 18 1 1 0 0 0 6 18 1 6 0 0 0 4 19 1 1 0 0 0 1 20 1 1 0 0 0 5 21 1 1 0 0 0 22 21 1 0 0 0 0 2 23 1 6 0 0 0 24 20 1 0 0 0 0 25 24 1 0 0 0 0 26 25 1 0 0 0 0 27 26 1 0 0 0 0 28 27 2 0 0 0 0 29 28 1 0 0 0 0 30 29 1 0 0 0 0 31 30 1 0 0 0 0 32 31 1 0 0 0 0 33 32 1 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 35 1 0 0 0 0 37 36 1 0 0 0 0 38 37 1 0 0 0 0 39 38 1 0 0 0 0 40 39 1 0 0 0 0 26 41 1 1 0 0 0 25 42 1 6 0 0 0 44 43 2 0 0 0 0 42 43 1 0 0 0 0 46 45 1 0 0 0 0 47 45 1 0 0 0 0 48 46 1 0 0 0 0 49 47 1 0 0 0 0 50 48 1 0 0 0 0 50 49 1 0 0 0 0 48 51 1 6 0 0 0 50 52 1 1 0 0 0 45 13 1 6 0 0 0 53 52 1 0 0 0 0 54 53 2 0 0 0 0 55 53 1 0 0 0 0 57 56 2 0 0 0 0 58 56 1 0 0 0 0 45 56 1 1 0 0 0 59 49 1 0 0 0 0 60 59 1 0 0 0 0 61 60 1 0 0 0 0 62 61 1 0 0 0 0 60 63 1 1 0 0 0 59 64 1 6 0 0 0 66 65 1 0 0 0 0 67 65 1 0 0 0 0 68 66 1 0 0 0 0 69 67 1 0 0 0 0 70 68 1 0 0 0 0 70 69 1 0 0 0 0 68 71 1 1 0 0 0 70 72 1 1 0 0 0 69 73 1 1 0 0 0 74 73 1 0 0 0 0 66 75 1 6 0 0 0 65 14 1 1 0 0 0 77 76 2 0 0 0 0 78 76 1 0 0 0 0 75 76 1 0 0 0 0 79 43 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 40 1 0 0 0 0 87 85 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 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 M END > BMDB0004938 > bmdb > CCCCCCCCCCCCCCCC(=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]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\CCCCCCCCCCCCC > InChI=1S/C65H117N3O26/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42(75)41(68-48(78)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-87-62-55(83)54(82)57(46(36-71)89-62)91-63-56(84)60(58(47(37-72)90-63)92-61-50(67-40(4)74)53(81)52(80)45(35-70)88-61)94-65(64(85)86)33-43(76)49(66-39(3)73)59(93-65)51(79)44(77)34-69/h29,31,41-47,49-63,69-72,75-77,79-84H,5-28,30,32-38H2,1-4H3,(H,66,73)(H,67,74)(H,68,78)(H,85,86)/b31-29+/t41-,42+,43-,44+,45+,46+,47+,49+,50+,51+,52-,53+,54+,55+,56+,57+,58-,59?,60+,61-,62+,63-,65-/m0/s1 > DQWHBRCKOXYCIY-QTUBRTPCSA-N > C65H117N3O26 > 1356.629 > 1355.792530931 > 26 > 150.33744660295812 > 0 > 17 > 0 > 0 > (2S,4S,5R)-5-acetamido-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R,4E)-2-hexadecanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 2.48 > 2.8625790663333293 > -4.03 > 1 > 4 > -1 > 11.640098585031966 > 2.802019706018021 > -3.63261295072395 > 461.43000000000006 > 334.3882000000001 > 47 > 0 > 1.27e-01 g/l > (2S,4S,5R)-5-acetamido-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R,4E)-2-hexadecanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > BMDB0004938 > Ganglioside GM2 (d18:1/16:0) > GalNAc-beta1->4(Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1->1'Cer; Ganglioside GM2; GM2; II3NeuAcGgOse3Cer; N-Acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-1,4-beta-D-glucosyl-N-acylsphingosine; N-Acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosylceramide; N-Acetyl-delta-galactosaminyl-(N-acetylneuraminyl)-delta-galactosyl-1,4-beta-delta-glucosyl-N-acylsphingosine; N-Acetyl-delta-galactosaminyl-(N-acetylneuraminyl)-delta-galactosyl-delta-glucosylceramide; N-acetyl-Ganglioside GM2; N-Acetylganglioside GM2; NeuAc-GM2; Tay-Sachs ganglioside $$$$