Mrv1572004261621262D 109111 0 0 1 0 999 V2000 31.1400 -11.1683 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 30.4863 -10.6651 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 29.7236 -10.9796 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 29.0699 -10.4763 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 28.3072 -10.7909 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 27.6534 -10.2876 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 26.8907 -10.6022 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 26.2370 -10.0989 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 26.3460 -9.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6922 -8.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8012 -7.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1474 -7.4569 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 24.6027 -6.1358 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 24.0579 -4.8148 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 27.1087 -8.9666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.9295 -9.0924 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 1 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 19 18 2 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 24 23 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 17 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 34 32 1 0 0 0 0 35 33 1 0 0 0 0 36 34 1 0 0 0 0 37 35 1 0 0 0 0 38 36 1 0 0 0 0 39 37 1 0 0 0 0 40 38 1 0 0 0 0 41 39 1 0 0 0 0 47 3 1 4 0 0 0 48 46 1 0 0 0 0 49 40 1 0 0 0 0 49 48 1 0 0 0 0 50 42 1 0 0 0 0 51 43 1 0 0 0 0 52 44 1 1 0 0 0 53 45 1 1 0 0 0 54 41 1 0 0 0 0 55 50 1 0 0 0 0 56 51 1 0 0 0 0 57 52 1 0 0 0 0 59 58 1 0 0 0 0 61 53 1 0 0 0 0 61 58 1 0 0 0 0 62 55 1 0 0 0 0 62 56 1 0 0 0 0 63 57 1 0 0 0 0 63 60 1 0 0 0 0 64 59 1 0 0 0 0 65 60 1 0 0 0 0 67 42 1 0 0 0 0 67 66 1 6 0 0 0 68 47 2 0 0 0 0 55 68 1 1 0 0 0 48 69 1 1 0 0 0 69 54 2 0 0 0 0 70 43 1 0 0 0 0 71 44 1 0 0 0 0 72 45 1 0 0 0 0 73 47 1 0 0 0 0 49 74 1 6 0 0 0 50 75 1 1 0 0 0 51 76 1 1 0 0 0 54 77 1 4 0 0 0 56 78 1 6 0 0 0 57 79 1 6 0 0 0 58 80 1 1 0 0 0 59 81 1 6 0 0 0 60 82 1 1 0 0 0 83 66 2 0 0 0 0 84 66 1 0 0 0 0 85 46 1 0 0 0 0 64 85 1 1 0 0 0 86 52 1 0 0 0 0 86 65 1 0 0 0 0 87 53 1 0 0 0 0 87 64 1 0 0 0 0 61 88 1 1 0 0 0 65 88 1 6 0 0 0 89 62 1 0 0 0 0 89 67 1 0 0 0 0 63 90 1 1 0 0 0 67 90 1 1 0 0 0 91 18 1 0 0 0 0 92 19 1 0 0 0 0 48 93 1 1 0 0 0 49 94 1 1 0 0 0 50 95 1 6 0 0 0 51 96 1 1 0 0 0 52 97 1 1 0 0 0 53 98 1 6 0 0 0 55 99 1 1 0 0 0 56100 1 1 0 0 0 57101 1 1 0 0 0 58102 1 6 0 0 0 59103 1 1 0 0 0 60104 1 6 0 0 0 61105 1 1 0 0 0 106 62 1 0 0 0 0 63107 1 1 0 0 0 64108 1 6 0 0 0 65109 1 1 0 0 0 M END > CHEM040594 > chemdb > [H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCCCCCCCC(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/C67H124N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-54(77)69-48(49(74)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)46-85-64-59(81)58(80)61(53(45-72)87-64)88-65-60(82)63(57(79)52(44-71)86-65)90-67(66(83)84)42-50(75)55(68-47(3)73)62(89-67)56(78)51(76)43-70/h18-19,48-53,55-65,70-72,74-76,78-82H,4-17,20-46H2,1-3H3,(H,68,73)(H,69,77)(H,83,84)/b19-18+/t48-,49+,50-,51+,52+,53+,55+,56+,57-,58+,59+,60+,61+,62?,63-,64+,65-,67-/m0/s1 > ILQBOMWKDYUGMT-WDZLBTSYSA-N > C67H124N2O21 > 1293.722 > 1292.869659021 > 23 > 214 > 153.4775620649633 > 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-{[(17E)-1-hydroxyhexacos-17-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 > 5.51 > 10.207225116583352 > -4.92 > 1 > 3 > -1 > 5.357453249206523 > 3.116721864725837 > 2.5722228733387973 > 380.3900000000001 > 338.08099999999973 > 53 > 0 > 1.55e-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-{[(17E)-1-hydroxyhexacos-17-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 (d18:0/26:1(17Z)) $$$$