Mrv1572004261621212D 141145 0 0 1 0 999 V2000 8.3993 8.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4416 1.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7411 19.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7943 14.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9015 2.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1292 10.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1715 2.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5891 10.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6315 3.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 11.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9015 4.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6693 11.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3614 4.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2094 11.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6315 5.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0195 11.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0914 6.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5596 10.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3698 10.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9099 10.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7200 10.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2601 9.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0702 9.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3403 10.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3614 6.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1504 10.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8213 7.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6905 10.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0914 8.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5006 10.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5513 9.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0407 9.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8213 9.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8508 9.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6315 9.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3909 9.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9015 10.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2011 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6610 18.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8759 16.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4236 14.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9817 18.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8213 16.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5006 12.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2011 16.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0112 11.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9310 19.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3147 15.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2011 18.2185 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.5513 11.2025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.3614 11.3584 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3555 16.3057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.2382 13.9934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.4416 18.8421 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.2812 16.9712 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.3107 12.7616 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.3909 15.8798 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.4711 10.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6497 15.5349 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7585 14.6336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.7116 19.6217 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.5513 17.7507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.1715 20.2453 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.3909 13.6971 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.3614 20.0894 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.9310 13.0734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.7707 15.5680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.0112 18.3744 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.5808 13.5412 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.8508 16.5035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4643 15.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0407 16.3476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.9310 17.4389 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.6610 12.2939 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.0914 19.3099 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.3107 14.9444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.6776 17.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6905 16.8153 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1293 14.8948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.2812 10.4230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9032 13.4838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7918 18.3744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6315 16.5035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2306 11.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7411 15.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3909 20.2453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0205 15.7961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6315 12.1380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5409 16.4363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5324 13.2227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9310 10.8907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5731 14.5030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5218 19.7776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3614 17.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4416 21.0249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6610 14.4766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8213 20.7130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7411 13.2293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9605 15.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3856 18.0638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9568 18.0415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2011 11.6702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4711 16.8153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6315 18.6862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8508 12.1380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1209 15.1003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2812 19.1539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0407 14.1648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1209 17.2830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9847 16.0445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5006 16.9712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1715 9.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7116 10.8907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4711 18.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.8213 11.9821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0914 10.5789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8351 15.6655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9439 14.7642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.2517 18.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0914 17.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7707 13.3853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6610 16.6594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1701 16.1751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0528 13.8629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.9817 20.4012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.8213 18.5303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6315 20.8690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8508 14.3207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.9015 19.4658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2011 13.8530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5808 15.7239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7411 17.5948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1209 12.9175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3107 17.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1474 14.9417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2306 16.1916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3909 18.0626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4711 12.4498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5513 19.9335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4961 15.0749 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 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 18 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 2 0 0 0 0 39 37 1 0 0 0 0 48 3 1 0 0 0 0 48 40 1 0 0 0 0 49 4 1 4 0 0 0 50 40 1 6 0 0 0 51 47 1 0 0 0 0 52 38 1 0 0 0 0 52 51 1 0 0 0 0 53 41 1 0 0 0 0 54 42 1 0 0 0 0 55 43 1 1 0 0 0 56 44 1 1 0 0 0 57 45 1 6 0 0 0 58 46 1 1 0 0 0 59 39 1 0 0 0 0 60 53 1 0 0 0 0 61 54 1 0 0 0 0 62 55 1 0 0 0 0 63 56 1 0 0 0 0 64 62 1 0 0 0 0 66 64 1 0 0 0 0 67 65 1 0 0 0 0 69 50 1 0 0 0 0 69 63 1 0 0 0 0 70 57 1 0 0 0 0 70 65 1 0 0 0 0 71 58 1 0 0 0 0 72 60 1 0 0 0 0 72 61 1 0 0 0 0 73 68 1 0 0 0 0 73 71 1 0 0 0 0 74 50 1 0 0 0 0 75 67 1 0 0 0 0 76 66 1 0 0 0 0 77 68 1 0 0 0 0 79 41 1 0 0 0 0 79 78 1 6 0 0 0 80 49 2 0 0 0 0 60 80 1 1 0 0 0 51 81 1 6 0 0 0 81 59 2 0 0 0 0 82 42 1 0 0 0 0 83 43 1 0 0 0 0 84 44 1 0 0 0 0 85 45 1 0 0 0 0 86 46 1 0 0 0 0 87 48 2 0 0 0 0 88 49 1 0 0 0 0 52 89 1 1 0 0 0 53 90 1 1 0 0 0 54 91 1 1 0 0 0 59 92 1 4 0 0 0 61 93 1 6 0 0 0 62 94 1 1 0 0 0 63 95 1 1 0 0 0 64 96 1 1 0 0 0 65 97 1 6 0 0 0 66 98 1 1 0 0 0 67 99 1 1 0 0 0 68100 1 1 0 0 0 101 78 2 0 0 0 0 102 78 1 0 0 0 0 103 47 1 0 0 0 0 75103 1 6 0 0 0 104 56 1 0 0 0 0 104 74 1 0 0 0 0 105 55 1 0 0 0 0 105 76 1 0 0 0 0 106 57 1 0 0 0 0 106 75 1 0 0 0 0 107 58 1 0 0 0 0 107 77 1 0 0 0 0 69108 1 6 0 0 0 76108 1 1 0 0 0 70109 1 6 0 0 0 77109 1 1 0 0 0 71110 1 1 0 0 0 74110 1 1 0 0 0 111 72 1 0 0 0 0 111 79 1 0 0 0 0 73112 1 1 0 0 0 79112 1 1 0 0 0 113 36 1 0 0 0 0 114 38 1 0 0 0 0 50115 1 1 0 0 0 51116 1 6 0 0 0 52117 1 1 0 0 0 53118 1 6 0 0 0 54119 1 1 0 0 0 55120 1 6 0 0 0 56121 1 6 0 0 0 57122 1 1 0 0 0 58123 1 6 0 0 0 60124 1 1 0 0 0 61125 1 1 0 0 0 62126 1 6 0 0 0 63127 1 6 0 0 0 64128 1 6 0 0 0 65129 1 1 0 0 0 66130 1 1 0 0 0 67131 1 6 0 0 0 68132 1 1 0 0 0 69133 1 6 0 0 0 70134 1 6 0 0 0 71135 1 6 0 0 0 136 72 1 0 0 0 0 73137 1 6 0 0 0 74138 1 6 0 0 0 75139 1 1 0 0 0 76140 1 6 0 0 0 77141 1 6 0 0 0 M END > CHEM040560 > 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@]4([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]4([H])O)[C@@]3([H])CC(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)CCCCCCCCCCCCCCCCCCCCCC > InChI=1S/C79H142N2O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-59(92)81-51(52(89)38-36-34-32-30-28-26-18-16-14-12-10-8-6-2)47-103-75-67(99)65(97)70(57(45-85)106-75)109-77-68(100)73(112-79(78(101)102)41-53(90)60(80-49(4)88)72(111-79)61(93)54(91)42-82)71(58(46-86)107-77)110-74-50(40-48(3)87)69(63(95)56(44-84)104-74)108-76-66(98)64(96)62(94)55(43-83)105-76/h36,38,50-58,60-77,82-86,89-91,93-100H,5-35,37,39-47H2,1-4H3,(H,80,88)(H,81,92)(H,101,102)/b38-36-/t50-,51+,52-,53+,54-,55-,56-,57-,58-,60-,61-,62+,63+,64+,65-,66-,67-,68-,69-,70-,71+,72?,73-,74+,75-,76+,77+,79+/m1/s1 > RLQDORSASYKBNB-LKGWOCMFSA-N > C79H142N2O31 > 1615.988 > 1614.9596558 > 33 > 254 > 181.06353962448136 > 0 > 19 > 0 > 0 > (2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4Z)-3-hydroxy-2-[(1-hydroxytricosylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 3.44 > 6.2598608429393074 > -4.62 > 1 > 5 > -1 > 5.3492374791891155 > 3.050596893045607 > 2.490716057522928 > 535.5300000000003 > 401.8805999999996 > 58 > 0 > 3.87e-02 g/l > (2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4Z)-3-hydroxy-2-[(1-hydroxytricosylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-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 GM1 (d18:1/23:0) $$$$