Mrv1652310031620362D 74 74 0 0 1 0 999 V2000 3.4581 4.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4325 3.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2281 5.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6626 2.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8697 4.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0209 3.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6396 4.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2510 3.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2812 4.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6094 3.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0512 4.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8395 3.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6928 4.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1978 3.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4627 4.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4279 3.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1043 3.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8743 4.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3610 5.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4893 6.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2592 6.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9009 6.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6708 6.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3124 5.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0823 6.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7863 4.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7240 5.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0164 3.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4939 5.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3747 4.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1355 5.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6048 4.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9054 5.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9632 4.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5471 5.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1933 4.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3170 5.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5516 4.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9586 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4233 8.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2684 5.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1401 5.0241 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.7817 4.5055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.6534 8.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7285 5.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0118 8.8025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.1135 7.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2418 8.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7551 7.1726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.3702 4.7277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.0649 8.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6534 3.6905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8569 6.0613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1401 9.6175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3436 7.3949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5435 9.7114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9136 9.9681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8569 10.6547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6268 6.3577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5251 7.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6002 9.0248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7285 9.8398 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9760 3.0237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5159 3.6164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.0649 3.4683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6800 5.6168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9100 5.3204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0118 4.2091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7817 9.0989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3702 9.3211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4719 8.2098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8834 7.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9852 6.8763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 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 17 2 0 0 0 0 19 18 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 25 1 0 0 0 0 27 16 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 39 37 2 0 0 0 0 40 38 1 0 0 0 0 43 42 1 0 0 0 0 44 39 1 0 0 0 0 44 43 1 0 0 0 0 45 41 1 0 0 0 0 46 40 1 0 0 0 0 47 45 1 0 0 0 0 49 47 1 0 0 0 0 49 48 1 0 0 0 0 50 48 1 0 0 0 0 43 51 1 6 0 0 0 51 46 2 0 0 0 0 52 41 1 0 0 0 0 44 53 1 1 0 0 0 46 54 1 4 0 0 0 47 55 1 1 0 0 0 56 48 1 0 0 0 0 60 42 1 0 0 0 0 50 60 1 1 0 0 0 61 45 1 0 0 0 0 61 50 1 0 0 0 0 62 49 1 0 0 0 0 63 57 1 0 0 0 0 63 58 2 0 0 0 0 63 59 2 0 0 0 0 63 62 1 0 0 0 0 64 17 1 0 0 0 0 65 18 1 0 0 0 0 66 37 1 0 0 0 0 67 39 1 0 0 0 0 43 68 1 6 0 0 0 44 69 1 6 0 0 0 70 45 1 0 0 0 0 47 71 1 6 0 0 0 72 48 1 0 0 0 0 73 49 1 0 0 0 0 50 74 1 6 0 0 0 M END > BMDB0012319 > bmdb > [H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCCCCCCCC(O)=N[C@@]([H])(CO[C@]1([H])OC([H])(CO)[C@]([H])(O)C([H])(OS(O)(=O)=O)C1([H])O)[C@]([H])(O)C(\[H])=C(/[H])CCCCCCCCCCCCC > InChI=1S/C50H95NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(54)51-43(44(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)42-60-50-48(56)49(62-63(57,58)59)47(55)45(41-52)61-50/h17-18,37,39,43-45,47-50,52-53,55-56H,3-16,19-36,38,40-42H2,1-2H3,(H,51,54)(H,57,58,59)/b18-17-,39-37+/t43-,44+,45?,47-,48?,49?,50+/m0/s1 > PUKCSTQGOYUVRY-HNMVMLCUSA-N > C50H95NO11S > 918.37 > 917.662584057 > 11 > 158 > 112.97402720148352 > 0 > 6 > 0 > 0 > (17Z)-N-[(2S,3R,4E)-1-{[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacos-17-enimidic acid > 6.19 > 12.655316324465156 > -6.33 > 0 > 1 > -1 > 5.654249855682102 > -1.9572341823498194 > 2.4288567021682517 > 195.56999999999996 > 255.82910000000007 > 44 > 0 > 4.26e-04 g/l > (17Z)-N-[(2S,3R,4E)-1-{[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacos-17-enimidic acid > 0 > BMDB0012319 > 3-O-Sulfogalactosylceramide (d18:1/26:1(17Z)) $$$$