Mrv0541 02241202042D 127132 0 0 1 0 999 V2000 4.1312 -15.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4168 -14.6585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7023 -15.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4168 -13.8335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1312 -13.4210 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8457 -13.8335 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5602 -13.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5602 -12.5960 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8457 -12.1835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1312 -12.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4168 -12.1835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4168 -11.3585 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6781 -10.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9394 -11.3585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1554 -10.9321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7023 -12.5960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7590 -11.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4796 -11.5138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0582 -11.3225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4100 -12.3686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8457 -14.6585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0113 -10.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0094 -11.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7229 -11.5675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2940 -11.5642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5804 -11.1501 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5823 -10.3251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8688 -9.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1534 -10.3218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1515 -11.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8650 -11.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8631 -12.3859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1477 -12.7968 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1457 -13.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8834 -14.0779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5766 -12.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4642 -10.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -10.5091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2621 -9.1115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2528 -9.3757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2977 -9.9143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -6.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0988 -7.2653 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5820 -7.9084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8805 -8.6775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6959 -8.8035 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2126 -8.1604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9141 -7.3914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0280 -8.2865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9944 -9.5726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7205 -7.7562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3567 -5.8732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0783 -7.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3668 -7.7869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8417 -8.4232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1301 -9.1961 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9436 -9.3328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4688 -8.6965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1804 -7.9236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2825 -8.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2321 -10.1057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6048 -9.8324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2648 -6.8773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9547 -4.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4850 -5.5862 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6628 -5.5185 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1932 -6.1968 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5457 -6.9426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3680 -7.0103 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8376 -6.3321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0751 -7.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3709 -6.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3102 -4.7726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6022 -4.1620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2545 -7.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7708 -8.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9175 -6.7551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1300 -3.9598 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3076 -3.8941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8397 -4.5736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1941 -5.3186 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0165 -5.3842 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4845 -4.7048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7261 -5.9980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0173 -4.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9533 -3.1492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2437 -2.5353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0019 -9.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7114 -8.8160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4308 -9.2198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.1403 -8.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8597 -9.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5691 -8.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2885 -9.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9980 -8.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7174 -9.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4268 -8.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1463 -9.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8557 -8.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5752 -9.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2845 -8.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0040 -9.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7134 -8.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4328 -9.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4407 -10.0448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7014 -7.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1424 -8.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5615 -7.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8475 -7.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1326 -7.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4185 -7.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7036 -7.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9895 -7.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2747 -7.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5602 -7.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8461 -7.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1313 -7.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4172 -7.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7024 -7.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9882 -7.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2734 -7.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5593 -7.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8444 -7.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1303 -7.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4155 -7.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4147 -6.7529 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 65 64 1 1 0 0 0 64 74 1 0 0 0 0 65 66 1 0 0 0 0 65 70 1 0 0 0 0 66 67 1 0 0 0 0 66 73 1 1 0 0 0 67 68 1 0 0 0 0 67 72 1 1 0 0 0 68 69 1 0 0 0 0 68 71 1 6 0 0 0 69 70 1 0 0 0 0 69 51 1 1 0 0 0 75 71 1 0 0 0 0 76 75 1 0 0 0 0 77 75 2 0 0 0 0 79 78 1 1 0 0 0 78 88 1 0 0 0 0 79 80 1 0 0 0 0 79 84 1 0 0 0 0 80 81 1 0 0 0 0 80 87 1 1 0 0 0 81 82 1 0 0 0 0 81 86 1 1 0 0 0 82 83 1 0 0 0 0 82 85 1 6 0 0 0 83 84 1 0 0 0 0 83 72 1 1 0 0 0 89 60 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 101100 1 0 0 0 0 102101 1 0 0 0 0 103102 1 0 0 0 0 104103 1 0 0 0 0 105104 1 0 0 0 0 91106 1 1 0 0 0 90107 1 6 0 0 0 108105 1 0 0 0 0 110109 1 0 0 0 0 111110 1 0 0 0 0 112111 1 0 0 0 0 113112 1 0 0 0 0 114113 1 0 0 0 0 115114 1 0 0 0 0 116115 2 0 0 0 0 117116 1 0 0 0 0 118117 1 0 0 0 0 119118 1 0 0 0 0 120119 1 0 0 0 0 121120 1 0 0 0 0 122121 1 0 0 0 0 123122 1 0 0 0 0 124123 1 0 0 0 0 125124 1 0 0 0 0 126125 1 0 0 0 0 127126 2 0 0 0 0 107126 1 0 0 0 0 M END > BMDB0011811 > bmdb > CCCCCCCCCCCCCCC[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]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=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](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCC\C=C/CCCCCC > InChI=1S/C85H149N3O39/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-60(102)88-50(51(98)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)45-116-79-70(110)68(108)73(58(43-93)119-79)122-81-71(111)77(74(59(44-94)120-81)123-78-49(36-46(3)95)72(65(105)56(41-91)117-78)121-80-69(109)67(107)64(104)55(40-90)118-80)127-85(83(114)115)38-53(100)62(87-48(5)97)76(126-85)66(106)57(42-92)124-84(82(112)113)37-52(99)61(86-47(4)96)75(125-84)63(103)54(101)39-89/h16,18,49-59,61-81,89-94,98-101,103-111H,6-15,17,19-45H2,1-5H3,(H,86,96)(H,87,97)(H,88,102)(H,112,113)(H,114,115)/b18-16-/t49-,50+,51-,52+,53+,54-,55-,56-,57-,58-,59-,61-,62-,63-,64+,65+,66-,67+,68-,69-,70-,71-,72-,73-,74+,75?,76?,77-,78+,79-,80+,81+,84-,85+/m1/s1 > MPEHRCDBPVDKRW-OWTLVLIASA-N > C85H149N3O39 > 1837.0893 > 1835.976822041 > 39 > 198.19367229982464 > 0 > 24 > 0 > 0 > (2S,4S,5R)-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]-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(11Z)-octadec-11-enamido]octadecyl]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}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > 1.26 > 0.43951689166666874 > -3.58 > 1 > 6 > -2 > 3.1250382090686446 > 2.4576634471943666 > -3.685478686053642 > 674.1000000000004 > 438.2574999999998 > 60 > 0 > 4.83e-01 g/l > (2S,4S,5R)-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]-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(11Z)-octadec-11-enamido]octadecyl]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}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > 0 > BMDB0011811 > Ganglioside GD1b (d18:0/18:1(11Z)) $$$$