Mrv1572004261621132D 130133 0 0 1 0 999 V2000 23.1862 -11.3570 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 11.6134 7.7961 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 23.9489 -11.0425 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 24.0579 -10.2247 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 24.8206 -9.9102 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 24.9295 -9.0924 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 25.6922 -8.7779 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 25.8012 -7.9601 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 25.1474 -7.4569 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 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 13.6836 7.1042 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 13.4657 10.8785 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 15.2104 8.8811 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 11.7224 8.6139 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 13.0298 7.6074 0.0000 C 0 0 1 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 13.3567 10.0607 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 15.6526 8.1846 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 13.1388 8.4252 0.0000 C 0 0 2 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 14.0105 9.5575 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 16.4769 8.2193 0.0000 C 0 0 2 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 13.9015 8.7397 0.0000 C 0 0 0 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 14.6236 6.6130 0.0000 C 0 0 0 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 14.4463 7.4187 0.0000 C 0 0 1 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 12.4851 8.9284 0.0000 N 0 0 0 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 14.2284 11.1930 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 14.3862 8.8464 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 11.0686 9.1171 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 12.2672 7.2929 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 12.5940 9.7462 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 14.7731 9.8720 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 16.9191 7.5228 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 15.4100 6.3637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0145 6.0566 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 19.4609 10.0235 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 15.2705 7.4534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5552 8.2365 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 26.0191 -6.3246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8400 -6.4504 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 12.3761 8.1107 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 14.1194 10.3753 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 16.0347 8.9158 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 13.7925 7.9219 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 13.2478 9.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0847 7.7663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8496 7.6835 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 14.4598 9.3471 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 17.9564 8.8986 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 5 1 1 0 0 0 0 6 2 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 17 1 0 0 0 0 20 19 2 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 18 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 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 46 3 1 4 0 0 0 47 4 1 4 0 0 0 48 45 1 0 0 0 0 49 37 1 0 0 0 0 49 48 1 0 0 0 0 50 39 1 0 0 0 0 51 40 1 0 0 0 0 52 41 1 0 0 0 0 53 42 1 1 0 0 0 54 43 1 0 0 0 0 55 44 1 1 0 0 0 56 38 1 0 0 0 0 57 50 1 0 0 0 0 58 51 1 0 0 0 0 59 52 1 0 0 0 0 60 53 1 0 0 0 0 61 54 1 0 0 0 0 63 62 1 0 0 0 0 65 55 1 0 0 0 0 65 62 1 0 0 0 0 66 57 1 0 0 0 0 66 59 1 0 0 0 0 67 58 1 0 0 0 0 67 61 1 0 0 0 0 68 60 1 0 0 0 0 68 64 1 0 0 0 0 69 63 1 0 0 0 0 70 64 1 0 0 0 0 73 39 1 0 0 0 0 73 71 1 1 0 0 0 74 40 1 0 0 0 0 74 72 1 6 0 0 0 75 46 2 0 0 0 0 57 75 1 6 0 0 0 76 47 2 0 0 0 0 58 76 1 1 0 0 0 48 77 1 1 0 0 0 77 56 2 0 0 0 0 78 41 1 0 0 0 0 79 42 1 0 0 0 0 80 43 1 0 0 0 0 81 44 1 0 0 0 0 82 46 1 0 0 0 0 83 47 1 0 0 0 0 49 84 1 6 0 0 0 50 85 1 6 0 0 0 51 86 1 1 0 0 0 52 87 1 1 0 0 0 56 88 1 4 0 0 0 59 89 1 6 0 0 0 60 90 1 6 0 0 0 61 91 1 6 0 0 0 62 92 1 1 0 0 0 63 93 1 6 0 0 0 64 94 1 1 0 0 0 95 71 2 0 0 0 0 96 71 1 0 0 0 0 97 72 2 0 0 0 0 98 72 1 0 0 0 0 99 45 1 0 0 0 0 69 99 1 1 0 0 0 100 53 1 0 0 0 0 100 70 1 0 0 0 0 101 55 1 0 0 0 0 101 69 1 0 0 0 0 65102 1 1 0 0 0 70102 1 6 0 0 0 54103 1 1 0 0 0 73103 1 6 0 0 0 104 66 1 0 0 0 0 104 73 1 0 0 0 0 105 67 1 0 0 0 0 105 74 1 0 0 0 0 68106 1 6 0 0 0 74106 1 1 0 0 0 107 19 1 0 0 0 0 108 20 1 0 0 0 0 48109 1 1 0 0 0 49110 1 1 0 0 0 50111 1 1 0 0 0 51112 1 6 0 0 0 52113 1 1 0 0 0 53114 1 1 0 0 0 54115 1 1 0 0 0 55116 1 6 0 0 0 57117 1 6 0 0 0 58118 1 1 0 0 0 59119 1 6 0 0 0 60120 1 1 0 0 0 61121 1 1 0 0 0 62122 1 6 0 0 0 63123 1 1 0 0 0 64124 1 6 0 0 0 65125 1 1 0 0 0 126 66 1 0 0 0 0 127 67 1 0 0 0 0 68128 1 1 0 0 0 69129 1 6 0 0 0 70130 1 1 0 0 0 M END > CHEM040532 > chemdb > [H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCCCC(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])(CO)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(O)=O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)CCCCCCCCCCCCCCC > InChI=1S/C74H133N3O29/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-56(88)77-48(49(84)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)45-99-69-63(93)62(92)65(55(44-81)101-69)102-70-64(94)68(60(90)53(42-79)100-70)106-74(72(97)98)40-51(86)58(76-47(4)83)67(105-74)61(91)54(43-80)103-73(71(95)96)39-50(85)57(75-46(3)82)66(104-73)59(89)52(87)41-78/h19-20,48-55,57-70,78-81,84-87,89-94H,5-18,21-45H2,1-4H3,(H,75,82)(H,76,83)(H,77,88)(H,95,96)(H,97,98)/b20-19+/t48-,49+,50-,51-,52+,53+,54+,55+,57+,58+,59+,60-,61+,62+,63+,64+,65+,66?,67?,68-,69+,70-,73+,74-/m0/s1 > VYCIXQWAQVMVFD-VCZJNDJXSA-N > C74H133N3O29 > 1528.87 > 1527.902475275 > 32 > 239 > 172.5264021077859 > 0 > 19 > 0 > 0 > (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-{[(13E)-1-hydroxydocos-13-en-1-ylidene]amino}octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 3.32 > 6.521696288889794 > -4.79 > 1 > 4 > -2 > 3.246542016772378 > 2.253195441414122 > 2.7500458354302495 > 529.4300000000002 > 380.46999999999963 > 56 > 0 > 2.51e-02 g/l > (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-{[(13E)-1-hydroxydocos-13-en-1-ylidene]amino}octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > Ganglioside GD3 (d18:0/22:1(13Z)) $$$$