Mrv1652305221921072D 136140 0 0 1 0 999 V2000 8.5737 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2933 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2062 8.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5788 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5788 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3348 11.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8311 8.5923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4883 9.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.5775 7.0125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.0527 10.6315 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.6436 8.7355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.8631 15.6750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.4341 13.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.0052 8.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.0052 11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.1486 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5830 9.9995 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.0052 14.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.9257 9.5108 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.8631 16.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.4341 14.0250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.1486 16.9125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.7197 9.4875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.4341 16.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.4341 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 10.7250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.0052 9.0750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.2907 11.9625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.7197 14.4375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.3954 10.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.0052 13.2000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.4341 8.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.4341 15.6750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.2907 10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8651 12.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.3008 9.2243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 14.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5489 7.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 15.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9580 9.7130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 15.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2402 10.4882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1739 8.1035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7382 9.6540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 16.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 17.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 16.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3954 12.9572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0527 12.4685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6776 10.9180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 7.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7705 9.8562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1133 9.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 12.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8651 10.7748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4560 8.8788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 17.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 17.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 12.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1923 9.9292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4782 10.1692 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 18 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 4 0 0 0 34 32 1 0 0 0 0 35 33 2 0 0 0 0 36 34 1 0 0 0 0 44 3 1 4 0 0 0 45 4 1 4 0 0 0 46 43 1 0 0 0 0 47 35 1 0 0 0 0 47 46 1 0 0 0 0 48 37 1 0 0 0 0 49 38 1 0 0 0 0 50 39 1 1 0 0 0 51 40 1 1 0 0 0 52 41 1 6 0 0 0 53 42 1 1 0 0 0 54 36 1 0 0 0 0 55 48 1 0 0 0 0 57 49 1 0 0 0 0 58 50 1 0 0 0 0 59 51 1 0 0 0 0 60 58 1 0 0 0 0 62 60 1 0 0 0 0 63 61 1 0 0 0 0 65 52 1 0 0 0 0 65 61 1 0 0 0 0 66 53 1 0 0 0 0 67 56 1 0 0 0 0 67 59 1 0 0 0 0 68 55 1 0 0 0 0 68 57 1 0 0 0 0 69 64 1 0 0 0 0 69 66 1 0 0 0 0 70 56 1 0 0 0 0 71 63 1 0 0 0 0 72 62 1 0 0 0 0 73 64 1 0 0 0 0 75 37 1 0 0 0 0 75 74 1 6 0 0 0 76 44 2 0 0 0 0 55 76 1 1 0 0 0 77 45 2 0 0 0 0 56 77 1 6 0 0 0 46 78 1 6 0 0 0 78 54 2 0 0 0 0 79 38 1 0 0 0 0 80 39 1 0 0 0 0 81 40 1 0 0 0 0 82 41 1 0 0 0 0 83 42 1 0 0 0 0 84 44 1 0 0 0 0 85 45 1 0 0 0 0 47 86 1 1 0 0 0 48 87 1 1 0 0 0 49 88 1 6 0 0 0 54 89 1 4 0 0 0 57 90 1 1 0 0 0 58 91 1 1 0 0 0 59 92 1 1 0 0 0 60 93 1 6 0 0 0 61 94 1 6 0 0 0 62 95 1 6 0 0 0 96 63 1 0 0 0 0 64 97 1 1 0 0 0 98 74 2 0 0 0 0 99 74 1 0 0 0 0 100 43 1 0 0 0 0 71100 1 6 0 0 0 101 51 1 0 0 0 0 101 70 1 0 0 0 0 102 50 1 0 0 0 0 102 72 1 0 0 0 0 103 52 1 0 0 0 0 103 71 1 0 0 0 0 104 53 1 0 0 0 0 104 73 1 0 0 0 0 65105 1 6 0 0 0 73105 1 1 0 0 0 66106 1 1 0 0 0 70106 1 1 0 0 0 67107 1 6 0 0 0 72107 1 1 0 0 0 108 68 1 0 0 0 0 108 75 1 0 0 0 0 69109 1 1 0 0 0 75109 1 1 0 0 0 46110 1 6 0 0 0 47111 1 1 0 0 0 48112 1 6 0 0 0 49113 1 6 0 0 0 50114 1 6 0 0 0 51115 1 6 0 0 0 52116 1 1 0 0 0 53117 1 6 0 0 0 55118 1 1 0 0 0 56119 1 1 0 0 0 57120 1 6 0 0 0 58121 1 6 0 0 0 59122 1 6 0 0 0 60123 1 6 0 0 0 61124 1 1 0 0 0 62125 1 1 0 0 0 126 63 1 0 0 0 0 64127 1 1 0 0 0 65128 1 6 0 0 0 66129 1 6 0 0 0 67130 1 6 0 0 0 131 68 1 0 0 0 0 69132 1 6 0 0 0 70133 1 6 0 0 0 71134 1 1 0 0 0 72135 1 6 0 0 0 73136 1 6 0 0 0 M END > FDB023458 > foodb > [H][C@](O)(CO)[C@]([H])(O)C1([H])O[C@@](C[C@]([H])(O)[C@@]1([H])N=C(C)O)(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(N=C(O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC)C([H])(O)[C@@]2([H])O)O[C@]([H])(CO)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])N=C(C)O)C(O)=O > InChI=1S/C75H135N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(89)78-46(47(86)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)43-100-71-63(96)61(94)65(52(41-82)103-71)105-73-64(97)69(109-75(74(98)99)37-48(87)55(76-44(3)84)68(108-75)57(90)49(88)38-79)66(53(42-83)104-73)106-70-56(77-45(4)85)67(59(92)51(40-81)101-70)107-72-62(95)60(93)58(91)50(39-80)102-72/h33,35,46-53,55-73,79-83,86-88,90-97H,5-32,34,36-43H2,1-4H3,(H,76,84)(H,77,85)(H,78,89)(H,98,99)/t46-,47+,48-,49-,50+,51+,52+,53+,55+,56+,57-,58-,59-,60-,61+,62+,63?,64+,65+,66-,67+,68?,69+,70-,71+,72-,73-,75-/m0/s1 > OBQWPWBDUBYLGY-ZTJBBBNLSA-N > C75H135N3O31 > 1574.8759 > 1573.907954617 > 34 > 244 > 173.4604385171234 > 0 > 20 > 0 > 0 > (2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(1-hydroxyicosylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-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-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 3.01 > 4.730302826068433 > -4.50 > 1 > 5 > -1 > 5.094930441248309 > 2.98089859967372 > 2.3674625567751324 > 551.0500000000003 > 386.7705999999996 > 54 > 0 > 4.99e-02 g/l > (2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(1-hydroxyicosylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-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-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > FDB023458 > Ganglioside GM1 (18:1/20:0) $$$$