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0 0 0 0 0 0 0 0 12.1002 13.8380 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2894 13.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.1473 11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.5762 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6645 15.3885 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9126 13.9812 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2894 14.0250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7184 11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7184 10.7250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7184 14.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.4328 11.9625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1948 14.7565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.0039 14.4375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.4328 10.3125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7184 13.2000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8197 16.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 15.6750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8520 15.2452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7574 14.3267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5093 15.7339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4164 16.7957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8180 13.0627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4429 13.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5376 17.0822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6322 16.1637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0073 14.8998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 6.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 7.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1342 16.0205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3823 14.6132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 12.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4770 15.5317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7301 13.8704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5859 14.7949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 12.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4083 13.9596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5914 13.7230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 13.6125 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 2 0 0 0 0 19 17 1 0 0 0 0 20 18 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 2 0 0 0 0 32 30 1 0 0 0 0 38 3 1 4 0 0 0 39 37 1 0 0 0 0 40 31 1 0 0 0 0 40 39 1 0 0 0 0 41 33 1 0 0 0 0 42 34 1 0 0 0 0 43 35 1 1 0 0 0 44 36 1 1 0 0 0 45 32 1 0 0 0 0 46 41 1 0 0 0 0 47 42 1 0 0 0 0 48 43 1 0 0 0 0 50 49 1 0 0 0 0 52 44 1 0 0 0 0 52 49 1 0 0 0 0 53 46 1 0 0 0 0 53 47 1 6 0 0 0 54 48 1 0 0 0 0 54 51 1 0 0 0 0 55 50 1 0 0 0 0 56 51 1 0 0 0 0 58 33 1 0 0 0 0 58 57 1 6 0 0 0 59 38 2 0 0 0 0 46 59 1 1 0 0 0 39 60 1 1 0 0 0 60 45 2 0 0 0 0 61 34 1 0 0 0 0 62 35 1 0 0 0 0 63 36 1 0 0 0 0 64 38 1 0 0 0 0 40 65 1 6 0 0 0 41 66 1 1 0 0 0 42 67 1 1 0 0 0 45 68 1 4 0 0 0 47 69 1 6 0 0 0 48 70 1 6 0 0 0 49 71 1 1 0 0 0 50 72 1 6 0 0 0 51 73 1 1 0 0 0 74 57 2 0 0 0 0 75 57 1 0 0 0 0 76 37 1 0 0 0 0 55 76 1 1 0 0 0 77 43 1 0 0 0 0 77 56 1 0 0 0 0 78 44 1 0 0 0 0 78 55 1 0 0 0 0 52 79 1 1 0 0 0 56 79 1 6 0 0 0 80 53 1 0 0 0 0 80 58 1 0 0 0 0 54 81 1 1 0 0 0 58 81 1 1 0 0 0 82 16 1 0 0 0 0 83 18 1 0 0 0 0 84 29 1 0 0 0 0 85 31 1 0 0 0 0 39 86 1 1 0 0 0 40 87 1 6 0 0 0 41 88 1 6 0 0 0 42 89 1 1 0 0 0 43 90 1 1 0 0 0 44 91 1 6 0 0 0 46 92 1 1 0 0 0 47 93 1 1 0 0 0 48 94 1 1 0 0 0 49 95 1 6 0 0 0 50 96 1 1 0 0 0 51 97 1 6 0 0 0 52 98 1 1 0 0 0 53 99 1 1 0 0 0 54100 1 1 0 0 0 55101 1 6 0 0 0 56102 1 1 0 0 0 M END > CHEM035726 > chemdb > [H]\C(CCCCCCC)=C(\[H])CCCCCCCC(O)=N[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)[C@]([H])(O)C(\[H])=C(/[H])CCCCCCCCCCCCC > InChI=1S/C58H104N2O21/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-45(68)60-39(40(65)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)37-76-55-50(72)49(71)52(44(36-63)78-55)79-56-51(73)54(48(70)43(35-62)77-56)81-58(57(74)75)33-41(66)46(59-38(3)64)53(80-58)47(69)42(67)34-61/h16,18,29,31,39-44,46-56,61-63,65-67,69-73H,4-15,17,19-28,30,32-37H2,1-3H3,(H,59,64)(H,60,68)(H,74,75)/b18-16+,31-29+/t39-,40+,41-,42+,43+,44+,46+,47+,48-,49+,50+,51+,52+,53-,54-,55+,56-,58-/m0/s1 > DTVMNFBOVVZUJQ-BBFGWUJHSA-N > C58H104N2O21 > 1165.463 > 1164.713158377 > 23 > 185 > 131.90011877317687 > 0 > 14 > 0 > 0 > (2S,4S,5R,6S)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-{[(9E)-1-hydroxyheptadec-9-en-1-ylidene]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 > 3.97 > 6.044317746321483 > -4.70 > 1 > 3 > -1 > 5.352489547466227 > 3.0668271071136473 > 2.5130458176042434 > 380.3900000000001 > 297.6345999999998 > 43 > 0 > 2.32e-02 g/l > (2S,4S,5R,6S)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-{[(9E)-1-hydroxyheptadec-9-en-1-ylidene]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 > Ganglioside GM3 (d18:1/9Z-18:1) $$$$