Mrv0541 02241202052D 131136 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 3.4167 -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 3.4167 -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 5.5601 -13.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 -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 3.4167 -12.1835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4167 -11.3585 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6781 -10.9320 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 -10.9320 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 5.7589 -11.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4795 -11.5137 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 10.0112 -10.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0093 -11.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7228 -11.5674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2939 -11.5642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5804 -11.1500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5823 -10.3250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8688 -9.9109 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 -14.0778 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 -10.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -10.5090 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 -9.3756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2977 -9.9142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -6.4962 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 7.5819 -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 8.6958 -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 -7.3913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0279 -8.2864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9943 -9.5726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7205 -7.7561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3566 -5.8732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0783 -7.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3667 -7.7869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8416 -8.4231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1300 -9.1961 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9436 -9.3327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4687 -8.6965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1804 -7.9235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2824 -8.9227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2320 -10.1057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6048 -9.8323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2648 -6.8772 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 -5.5861 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 -6.3320 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 -6.1291 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 -7.5081 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 4.5980 -3.2803 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 -4.5735 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 -4.7047 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 -4.5080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9533 -3.1491 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 14.0013 -9.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7113 -8.9074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4301 -9.3123 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.1402 -8.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8591 -9.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5691 -8.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2879 -9.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9980 -8.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7168 -9.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4268 -8.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1458 -9.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8558 -8.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5746 -9.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2846 -8.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0036 -9.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7135 -8.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4324 -9.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4389 -10.1373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7025 -8.0824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1425 -8.7853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4211 -7.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7064 -8.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9922 -7.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2774 -8.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5632 -7.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8485 -8.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1342 -7.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4196 -8.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7053 -7.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9909 -7.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2762 -8.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5619 -7.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8472 -8.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1329 -7.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4183 -8.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7040 -7.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9894 -8.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2751 -7.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5604 -8.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8461 -7.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1314 -8.0831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4172 -7.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4176 -6.8453 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 109110 1 0 0 0 0 110111 1 0 0 0 0 111112 1 0 0 0 0 112113 1 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 2 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 125126 1 0 0 0 0 126127 1 0 0 0 0 127128 1 0 0 0 0 128129 1 0 0 0 0 129130 1 0 0 0 0 130107 1 0 0 0 0 130131 2 0 0 0 0 M END > BMDB0011815 > 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)CCCCCCCCCCC\C=C/CCCCCCCC > InChI=1S/C89H157N3O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-64(106)92-54(55(102)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)49-120-83-74(114)72(112)77(62(47-97)123-83)126-85-75(115)81(78(63(48-98)124-85)127-82-53(40-50(3)99)76(69(109)60(45-95)121-82)125-84-73(113)71(111)68(108)59(44-94)122-84)131-89(87(118)119)42-57(104)66(91-52(5)101)80(130-89)70(110)61(46-96)128-88(86(116)117)41-56(103)65(90-51(4)100)79(129-88)67(107)58(105)43-93/h20-21,53-63,65-85,93-98,102-105,107-115H,6-19,22-49H2,1-5H3,(H,90,100)(H,91,101)(H,92,106)(H,116,117)(H,118,119)/b21-20-/t53-,54+,55-,56+,57+,58-,59-,60-,61-,62-,63-,65-,66-,67-,68+,69+,70-,71+,72-,73-,74-,75-,76-,77-,78+,79?,80?,81-,82+,83-,84+,85+,88-,89+/m1/s1 > GLUUEQRYMBWWAV-PPIISFSDSA-N > C89H157N3O39 > 1893.1956 > 1892.039422297 > 39 > 206.62547681801735 > 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)-6-{[(2S,3R)-2-[(13Z)-docos-13-enamido]-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-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 > 1.75 > 2.21779155166667 > -3.98 > 1 > 6 > -2 > 3.1250382090686446 > 2.4576634471943666 > -3.685478686053642 > 674.1000000000004 > 456.6614999999998 > 64 > 0 > 1.99e-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)-6-{[(2S,3R)-2-[(13Z)-docos-13-enamido]-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-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 > BMDB0011815 > Ganglioside GD1b (d18:0/22:1(13Z)) $$$$