Mrv1652310011601112D 101103 0 0 1 0 999 V2000 9.3006 3.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2589 -3.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6812 13.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9544 4.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1500 -2.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3873 -2.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3708 4.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2783 -1.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1335 3.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5157 -1.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7872 4.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4067 -0.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5499 4.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6440 -0.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6589 3.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5351 0.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4216 2.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0753 3.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7724 1.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8380 3.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6634 1.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4917 3.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9007 2.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2544 3.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7918 2.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9081 3.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0291 3.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6708 3.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9201 4.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3246 4.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1574 4.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0873 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8632 13.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3675 9.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1455 9.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5037 9.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1768 6.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5039 12.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2858 5.5368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.0485 5.2222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.0768 12.8264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.5448 10.4092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.7992 10.0660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.8500 8.8079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.7410 4.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8995 12.0207 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.3313 10.6585 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.6902 10.8837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.4335 8.6191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.5425 7.8014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.1067 11.0725 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.0873 9.1224 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.5086 11.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3440 11.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.3052 7.4868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.2156 10.2547 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.9145 13.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4723 12.5193 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.1130 11.7714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6320 5.0335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9767 9.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3828 9.8773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2664 8.9966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7175 12.0785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7022 5.7255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4677 13.3828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9357 10.9657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5037 3.9012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9404 10.1021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9275 11.1983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6708 8.9337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8887 7.2981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7604 11.5757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5324 13.9470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7388 13.1811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4141 6.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5619 9.7514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9589 7.9901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9783 9.9402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2950 11.7136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2350 12.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5738 4.5932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3947 4.7190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.9395 6.0400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8112 4.9077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2903 12.5771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1540 9.8528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4529 10.5692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7410 9.6256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7222 11.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1563 10.6567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8824 11.6860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3246 9.4369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7798 8.1159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9977 11.8902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1962 8.3046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6859 12.2700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0294 10.6243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6514 6.9836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8694 10.7579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 6 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 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 19 18 1 0 0 0 0 20 17 1 0 0 0 0 21 19 1 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 24 22 1 0 0 0 0 25 23 1 0 0 0 0 26 24 1 0 0 0 0 27 25 1 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 30 28 1 0 0 0 0 31 29 1 0 0 0 0 32 30 2 0 0 0 0 33 31 1 0 0 0 0 39 3 1 4 0 0 0 40 38 1 0 0 0 0 41 32 1 0 0 0 0 41 40 1 0 0 0 0 42 34 1 0 0 0 0 43 35 1 0 0 0 0 44 36 1 1 0 0 0 45 37 1 1 0 0 0 46 33 1 0 0 0 0 47 42 1 0 0 0 0 48 43 1 0 0 0 0 49 44 1 0 0 0 0 51 50 1 0 0 0 0 53 45 1 0 0 0 0 53 50 1 0 0 0 0 54 47 1 0 0 0 0 54 48 1 0 0 0 0 55 49 1 0 0 0 0 55 52 1 0 0 0 0 56 51 1 0 0 0 0 57 52 1 0 0 0 0 59 34 1 0 0 0 0 59 58 1 6 0 0 0 60 39 2 0 0 0 0 47 60 1 6 0 0 0 40 61 1 6 0 0 0 61 46 2 0 0 0 0 62 35 1 0 0 0 0 63 36 1 0 0 0 0 64 37 1 0 0 0 0 65 39 1 0 0 0 0 41 66 1 6 0 0 0 42 67 1 1 0 0 0 43 68 1 6 0 0 0 46 69 1 4 0 0 0 48 70 1 6 0 0 0 49 71 1 6 0 0 0 50 72 1 1 0 0 0 51 73 1 1 0 0 0 52 74 1 1 0 0 0 75 58 2 0 0 0 0 76 58 1 0 0 0 0 77 38 1 0 0 0 0 56 77 1 1 0 0 0 78 44 1 0 0 0 0 78 57 1 0 0 0 0 79 45 1 0 0 0 0 79 56 1 0 0 0 0 53 80 1 1 0 0 0 57 80 1 6 0 0 0 81 54 1 0 0 0 0 81 59 1 0 0 0 0 55 82 1 1 0 0 0 59 82 1 1 0 0 0 83 30 1 0 0 0 0 84 32 1 0 0 0 0 40 85 1 6 0 0 0 41 86 1 1 0 0 0 42 87 1 6 0 0 0 43 88 1 6 0 0 0 44 89 1 1 0 0 0 45 90 1 6 0 0 0 47 91 1 1 0 0 0 48 92 1 1 0 0 0 49 93 1 1 0 0 0 50 94 1 6 0 0 0 51 95 1 6 0 0 0 52 96 1 6 0 0 0 53 97 1 1 0 0 0 98 54 1 0 0 0 0 55 99 1 1 0 0 0 56100 1 6 0 0 0 57101 1 1 0 0 0 M END > BMDB0004845 > bmdb > [H]C(CCCCCCCCCCCCC)=C([H])[C@@]([H])(O)[C@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@@]3(C[C@]([H])(O)[C@@]([H])(N=C(C)O)C([H])(O3)[C@]([H])(O)[C@]([H])(O)CO)C(O)=O)[C@@]2([H])O)[C@]([H])(O)[C@]1([H])O)N=C(O)CCCCCCCCCCCCCCCCC > InChI=1S/C59H108N2O21/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(69)61-40(41(66)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-77-56-51(73)50(72)53(45(37-64)79-56)80-57-52(74)55(49(71)44(36-63)78-57)82-59(58(75)76)34-42(67)47(60-39(3)65)54(81-59)48(70)43(68)35-62/h30,32,40-45,47-57,62-64,66-68,70-74H,4-29,31,33-38H2,1-3H3,(H,60,65)(H,61,69)(H,75,76)/b32-30+/t40-,41+,42-,43+,44+,45+,47+,48+,49-,50+,51-,52+,53+,54?,55-,56+,57-,59-/m0/s1 > UIKPUUZBQYTDRX-FMNXTUIRSA-N > C59H108N2O21 > 1181.506 > 1180.744458506 > 23 > 190 > 135.23360625383071 > 0 > 14 > 0 > 0 > (2S,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-[(1-hydroxyoctadecylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 4.18 > 6.8532971516109145 > -4.64 > 1 > 3 > -1 > 5.349564611584274 > 3.0638042350267387 > 2.50895711689865 > 380.3900000000001 > 301.11899999999974 > 45 > 0 > 2.68e-02 g/l > (2S,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-[(1-hydroxyoctadecylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > BMDB0004845 > Ganglioside GM3 (d18:1/18:0) > (N-Acetylneuraminyl)-D-galactosyl-D-glucosylceramide; (N-Acetylneuraminyl)-delta-galactosyl-delta-glucosylceramide; alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide; alpha-N-Acetylneuraminyl-2,3-beta-delta-galactosyl-1,4-beta-delta-glucosylceramide; Ganglioside GM3; Ganglioside M3; GLac1; GM3; Hematoside; N-Acetylneuraminyl-2,3-alpha-D-galactosyl-1,4-beta-D-glucosylceramide; N-Acetylneuraminyl-2,3-alpha-delta-galactosyl-1,4-beta-delta-glucosylceramide; Neu5Ac-alpha2->3Gal-beta1->4Glc-beta1->1'Cer; Sialosyllactosylceramide $$$$