Mrv1572004261621252D 101103 0 0 1 0 999 V2000 28.0893 -7.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5862 3.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5324 11.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4355 -6.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2399 2.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6728 -6.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0191 -6.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6563 2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2564 -6.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4190 3.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6027 -6.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0728 2.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7116 -5.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8354 2.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0579 -4.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4892 2.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1668 -3.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5131 -3.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2519 2.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6221 -2.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9056 2.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9683 -2.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6683 2.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0773 -1.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3220 2.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4236 -0.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0847 2.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5325 -0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7385 1.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8788 0.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5011 2.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9877 1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6231 10.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2104 8.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9758 6.9485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1161 5.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0265 2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1503 10.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9176 1.9790 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.1549 1.6645 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.7989 10.3782 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.6526 8.1846 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.7385 7.2631 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.3534 5.2501 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.3340 1.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4168 9.6470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.4769 8.2193 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.8474 8.0808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.9370 5.4388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.8280 4.6210 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.2638 7.8921 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.6997 5.7533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8590 8.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6101 8.3954 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.4817 4.1178 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.1549 7.0743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.6744 10.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0653 9.7164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.5925 9.6123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.5713 1.4757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3862 8.8464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3220 7.4518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7698 5.0614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3261 10.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0459 0.8467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3567 11.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2705 7.4534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4430 2.6080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9191 7.5228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1937 8.5841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2832 5.9420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0653 4.3065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0265 8.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4609 10.0235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4971 11.0785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3728 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3922 6.7598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2444 4.4323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8086 6.5711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6832 8.9852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7191 9.2131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4743 -5.0035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.2952 -5.1294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2638 2.4822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3922 1.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9746 10.3435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0347 8.9158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5011 7.5776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4624 6.0678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2411 9.6817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2726 8.0015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2430 8.8048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0459 6.2566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1743 5.1243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3728 8.7099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5907 4.9355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9654 8.1324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1069 7.7416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7191 3.8032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9176 7.3889 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 2 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 1 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 1 0 0 0 40 61 1 1 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 1 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 6 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 14 1 0 0 0 0 84 16 1 0 0 0 0 40 85 1 1 0 0 0 41 86 1 1 0 0 0 42 87 1 6 0 0 0 43 88 1 1 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 1 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 > CHEM040584 > chemdb > [H]\C(CCCCCC)=C(\[H])CCCCCCCCCC(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)CCCCCCCCCCCCCCC > 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/h14,16,40-45,47-57,62-64,66-68,70-74H,4-13,15,17-38H2,1-3H3,(H,60,65)(H,61,69)(H,75,76)/b16-14+/t40-,41+,42-,43+,44+,45+,47+,48+,49-,50+,51+,52+,53+,54?,55-,56+,57-,59-/m0/s1 > HLDHEAYPJCILAP-ONWKKGDRSA-N > C59H108N2O21 > 1181.506 > 1180.744458506 > 23 > 190 > 136.27845599252862 > 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)-3-hydroxy-2-{[(11E)-1-hydroxyoctadec-11-en-1-ylidene]amino}octadecyl]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 > 4.10 > 6.650675796583352 > -4.65 > 1 > 3 > -1 > 5.357453249206523 > 3.116721864725837 > 2.5722228733387973 > 380.3900000000001 > 301.27299999999974 > 45 > 0 > 2.62e-02 g/l > (2S,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-{[(11E)-1-hydroxyoctadec-11-en-1-ylidene]amino}octadecyl]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 (d18:0/18:1(11Z)) $$$$