Mrv0541 02241203352D 126130 0 0 1 0 999 V2000 4.8171 -14.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1026 -13.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3881 -14.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1026 -12.8096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8171 -12.3971 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5315 -12.8096 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2460 -12.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2460 -11.5721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5315 -11.1596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8171 -11.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1026 -11.1596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1026 -10.3346 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3640 -9.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6253 -10.3346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9009 -9.6895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3881 -11.5721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4448 -10.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1654 -10.4898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7440 -10.2986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0959 -11.3447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5315 -13.6346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6971 -9.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6952 -10.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4087 -10.5436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9798 -10.5403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2662 -10.1262 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2682 -9.3012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5546 -8.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8392 -9.2979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8373 -10.1229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5508 -10.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5489 -11.3620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8335 -11.7729 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8315 -12.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5692 -13.0539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2625 -11.7761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1500 -9.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6033 -9.4851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9479 -8.0877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9386 -8.3517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9836 -8.8903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4861 -5.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7846 -6.2415 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2678 -6.8845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5664 -7.6536 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3817 -7.7796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8984 -7.1366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6000 -6.3675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7138 -7.2626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6802 -8.5487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4063 -6.7323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0425 -4.8493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7641 -5.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0526 -6.7631 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5275 -7.3993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8159 -8.1722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6294 -8.3089 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1546 -7.6726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8662 -6.8997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9682 -7.8094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9179 -9.0818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2907 -8.8085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9506 -5.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8412 -8.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8442 -8.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1311 -7.5858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 -7.5908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2731 -8.0058 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2702 -8.8308 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9831 -9.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6990 -8.8359 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7019 -8.0109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 -7.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9919 -6.7709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7078 -6.3609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7108 -5.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9736 -5.0789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4449 -6.7899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2788 -6.3558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5817 -8.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8375 -7.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0123 -9.2464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6748 -9.3343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6866 -8.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3972 -7.7959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.1155 -8.2017 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8260 -7.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5444 -8.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2550 -7.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9733 -8.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6839 -7.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4022 -8.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1127 -7.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8311 -8.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5417 -7.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2600 -8.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9705 -7.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6890 -8.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3995 -7.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1178 -8.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1232 -9.0267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3894 -6.9709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8284 -7.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1084 -6.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3932 -6.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6795 -6.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9643 -6.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2505 -6.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5353 -6.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8216 -6.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1064 -6.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3926 -6.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6782 -6.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9630 -6.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2492 -6.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5340 -6.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8203 -6.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1051 -6.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3913 -6.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6762 -6.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9624 -6.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2472 -6.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5335 -6.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8183 -6.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1045 -6.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1060 -5.7347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 1 0 0 0 8 20 1 6 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 6 0 0 0 12 13 1 0 0 0 0 12 15 1 1 0 0 0 13 14 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 26 25 1 1 0 0 0 26 27 1 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 41 1 6 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 37 1 1 0 0 0 29 40 1 6 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 36 1 6 0 0 0 33 34 1 0 0 0 0 33 20 1 1 0 0 0 34 35 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 43 42 1 1 0 0 0 42 52 1 0 0 0 0 43 44 1 0 0 0 0 43 48 1 0 0 0 0 44 45 1 0 0 0 0 44 51 1 1 0 0 0 45 46 1 0 0 0 0 45 40 1 1 0 0 0 46 47 1 0 0 0 0 46 50 1 6 0 0 0 47 48 1 0 0 0 0 47 49 1 1 0 0 0 54 53 1 1 0 0 0 53 63 1 0 0 0 0 54 55 1 0 0 0 0 54 59 1 0 0 0 0 55 56 1 0 0 0 0 55 49 1 6 0 0 0 56 57 1 0 0 0 0 56 62 1 1 0 0 0 57 58 1 0 0 0 0 57 61 1 6 0 0 0 58 59 1 0 0 0 0 58 60 1 1 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 68 67 1 1 0 0 0 68 69 1 0 0 0 0 68 73 1 0 0 0 0 69 70 1 0 0 0 0 69 83 1 6 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 71 80 1 1 0 0 0 71 15 1 6 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 74 79 1 6 0 0 0 75 76 1 0 0 0 0 75 78 1 1 0 0 0 76 77 1 0 0 0 0 80 81 2 0 0 0 0 80 82 1 0 0 0 0 84 60 1 0 0 0 0 85 84 1 0 0 0 0 86 85 1 0 0 0 0 87 86 1 0 0 0 0 88 87 2 0 0 0 0 89 88 1 0 0 0 0 90 89 1 0 0 0 0 91 90 1 0 0 0 0 92 91 1 0 0 0 0 93 92 1 0 0 0 0 94 93 1 0 0 0 0 95 94 1 0 0 0 0 96 95 1 0 0 0 0 97 96 1 0 0 0 0 98 97 1 0 0 0 0 99 98 1 0 0 0 0 100 99 1 0 0 0 0 86101 1 1 0 0 0 85102 1 6 0 0 0 103100 1 0 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 106107 1 0 0 0 0 107108 1 0 0 0 0 108109 1 0 0 0 0 109110 1 0 0 0 0 110111 1 0 0 0 0 111112 1 0 0 0 0 112113 2 0 0 0 0 113114 1 0 0 0 0 114115 1 0 0 0 0 115116 1 0 0 0 0 116117 1 0 0 0 0 117118 1 0 0 0 0 118119 1 0 0 0 0 119120 1 0 0 0 0 120121 1 0 0 0 0 121122 1 0 0 0 0 122123 1 0 0 0 0 123124 1 0 0 0 0 124125 1 0 0 0 0 125102 1 0 0 0 0 125126 2 0 0 0 0 M END > BMDB0012075 > bmdb > CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC\C=C/CCCCCCCC > InChI=1S/C85H148N4O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-62(103)89-52(53(98)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)48-117-78-71(109)70(108)73(61(47-94)119-78)120-79-72(110)77(67(105)58(44-91)118-79)126-85(82(115)116)42-56(101)65(88-51(5)97)76(125-85)69(107)60(46-93)122-84(81(113)114)41-55(100)64(87-50(4)96)75(124-84)68(106)59(45-92)121-83(80(111)112)40-54(99)63(86-49(3)95)74(123-83)66(104)57(102)43-90/h20-21,36,38,52-61,63-79,90-94,98-102,104-110H,6-19,22-35,37,39-48H2,1-5H3,(H,86,95)(H,87,96)(H,88,97)(H,89,103)(H,111,112)(H,113,114)(H,115,116)/b21-20-,38-36+/t52-,53+,54-,55-,56-,57+,58+,59+,60+,61+,63+,64+,65+,66+,67-,68+,69+,70+,71+,72+,73+,74?,75?,76?,77-,78+,79-,83+,84+,85-/m0/s1 > AVNZYEQFTPZKMO-KMYAAYMFSA-N > C85H148N4O37 > 1818.0892 > 1816.98224177 > 37 > 197.2530809936649 > 0 > 24 > 0 > 0 > (2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R,4E)-2-[(13Z)-docos-13-enamido]-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > 1.72 > 2.422472345666666 > -4.44 > 1 > 5 > -3 > 2.7750602763602767 > 2.255693737430832 > -3.9476121977780076 > 664.5100000000003 > 440.1387999999999 > 62 > 0 > 6.63e-02 g/l > (2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R,4E)-2-[(13Z)-docos-13-enamido]-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > 0 > BMDB0012075 > Ganglioside GT3 (d18:1/22:1(13Z)) $$$$