Mrv1572004261606142D 120123 0 0 1 0 999 V2000 -11.4190 13.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5668 16.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1818 18.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6990 11.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7653 12.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8041 16.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1503 16.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3489 12.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3877 16.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5862 13.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7339 16.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9324 12.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9712 16.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1697 12.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3175 15.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0608 13.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5548 16.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2981 13.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6444 13.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9011 15.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8817 13.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1384 16.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2279 13.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4846 15.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4652 13.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7220 15.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8115 13.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0682 15.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0488 13.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3055 15.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3951 12.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3482 15.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6324 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6841 16.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1511 17.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2318 10.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0527 15.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4497 12.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6557 14.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3575 18.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9363 11.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8930 13.8291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2393 14.3323 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2419 16.7665 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7691 16.6624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9945 10.9354 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9437 15.0872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5587 13.0742 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0213 12.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4176 16.7318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5199 11.5645 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2113 15.9659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6482 10.4322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4109 10.7467 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4885 13.7662 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7258 13.4516 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7766 14.7097 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5975 14.5839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3214 13.3887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0355 16.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4303 14.2065 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8662 12.0677 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0721 13.9549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0139 14.3952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0884 15.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3020 15.3388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9754 17.4283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2826 11.8790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7840 13.0113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7090 18.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1229 9.8031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3990 16.4082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6870 11.9419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9153 18.8559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8274 10.5580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5234 14.0178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 17.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9448 16.6277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0876 11.8790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8292 15.2347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5393 9.6144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0647 10.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1423 13.2629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6169 12.6338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8856 15.5275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2657 14.2838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6975 15.6459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3094 13.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1035 11.7532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1811 14.7726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9050 13.5774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3602 14.8985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9751 12.8855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4777 15.3041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1930 14.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1966 16.4711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1109 15.4646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0019 14.6468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4145 14.8355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7997 17.4630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5933 16.6971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8856 10.1176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7064 15.4017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2124 12.5709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8598 16.0353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1736 11.0612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3870 15.9312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3020 9.9289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7572 11.2499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2512 14.0807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3796 12.9484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6676 13.8920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8348 14.2694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0841 13.7032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3802 15.4994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5393 15.0243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6288 12.3822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 13.1371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3960 15.1264 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 1 0 0 0 0 21 18 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 2 0 0 0 0 34 32 1 0 0 0 0 41 3 1 4 0 0 0 42 4 1 4 0 0 0 43 40 1 0 0 0 0 44 33 1 0 0 0 0 44 43 1 0 0 0 0 45 35 1 0 0 0 0 46 36 1 0 0 0 0 47 37 1 1 0 0 0 48 38 1 6 0 0 0 49 39 1 1 0 0 0 50 34 1 0 0 0 0 51 45 1 0 0 0 0 53 46 1 0 0 0 0 54 47 1 0 0 0 0 55 52 1 0 0 0 0 55 54 1 0 0 0 0 57 56 1 0 0 0 0 59 48 1 0 0 0 0 59 56 1 0 0 0 0 60 49 1 0 0 0 0 61 51 1 0 0 0 0 61 53 1 0 0 0 0 62 58 1 0 0 0 0 62 60 1 0 0 0 0 63 52 1 0 0 0 0 64 57 1 0 0 0 0 65 58 1 0 0 0 0 67 35 1 0 0 0 0 67 66 1 6 0 0 0 68 41 2 0 0 0 0 51 68 1 1 0 0 0 69 42 2 0 0 0 0 52 69 1 6 0 0 0 43 70 1 1 0 0 0 70 50 2 0 0 0 0 71 36 1 0 0 0 0 72 37 1 0 0 0 0 73 38 1 0 0 0 0 74 39 1 0 0 0 0 75 41 1 0 0 0 0 76 42 1 0 0 0 0 44 77 1 6 0 0 0 45 78 1 1 0 0 0 46 79 1 1 0 0 0 50 80 1 4 0 0 0 53 81 1 6 0 0 0 54 82 1 1 0 0 0 55 83 1 6 0 0 0 56 84 1 6 0 0 0 57 85 1 1 0 0 0 58 86 1 1 0 0 0 87 66 2 0 0 0 0 88 66 1 0 0 0 0 89 40 1 0 0 0 0 64 89 1 6 0 0 0 90 47 1 0 0 0 0 90 63 1 0 0 0 0 91 48 1 0 0 0 0 91 64 1 0 0 0 0 92 49 1 0 0 0 0 92 65 1 0 0 0 0 59 93 1 6 0 0 0 65 93 1 1 0 0 0 60 94 1 1 0 0 0 63 94 1 1 0 0 0 95 61 1 0 0 0 0 95 67 1 0 0 0 0 62 96 1 1 0 0 0 67 96 1 1 0 0 0 97 31 1 0 0 0 0 98 33 1 0 0 0 0 43 99 1 1 0 0 0 44100 1 1 0 0 0 45101 1 6 0 0 0 46102 1 1 0 0 0 47103 1 6 0 0 0 48104 1 1 0 0 0 49105 1 6 0 0 0 51106 1 1 0 0 0 52107 1 1 0 0 0 53108 1 1 0 0 0 54109 1 6 0 0 0 55110 1 6 0 0 0 56111 1 1 0 0 0 57112 1 6 0 0 0 58113 1 1 0 0 0 59114 1 6 0 0 0 60115 1 6 0 0 0 116 61 1 0 0 0 0 62117 1 6 0 0 0 63118 1 6 0 0 0 64119 1 1 0 0 0 65120 1 6 0 0 0 M END > CHEM035798 > chemdb > [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@]3([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]3([H])N=C(C)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/C67H121N3O26/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-50(80)70-43(44(77)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-89-64-57(85)56(84)59(48(38-73)91-64)93-65-58(86)62(60(49(39-74)92-65)94-63-52(69-42(4)76)55(83)54(82)47(37-72)90-63)96-67(66(87)88)35-45(78)51(68-41(3)75)61(95-67)53(81)46(79)36-71/h31,33,43-49,51-65,71-74,77-79,81-86H,5-30,32,34-40H2,1-4H3,(H,68,75)(H,69,76)(H,70,80)(H,87,88)/b33-31-/t43-,44+,45-,46+,47+,48+,49+,51+,52+,53+,54-,55+,56+,57+,58+,59+,60-,61?,62+,63-,64+,65-,67-/m0/s1 > GIVLTTJNORAZON-ZPABCDSSSA-N > C67H121N3O26 > 1384.7 > 1383.823831028 > 29 > 217 > 153.67128516373245 > 0 > 17 > 0 > 0 > (2S,4S,5R)-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4Z)-3-hydroxy-2-[(1-hydroxyoctadecylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 3.42 > 5.573240927750335 > -4.63 > 1 > 4 > -1 > 5.112727536318108 > 3.0173193018539797 > 2.4704918919817116 > 471.9000000000002 > 345.15529999999967 > 49 > 0 > 3.28e-02 g/l > (2S,4S,5R)-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4Z)-3-hydroxy-2-[(1-hydroxyoctadecylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > Ganglioside GM2 (d18:1/18:0) $$$$