Mrv0541 02241202032D 123128 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 7.8833 -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 7.2527 -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 -8.8332 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 10.2647 -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 -6.1967 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 3.7707 -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 14.0024 -9.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7113 -8.8137 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4312 -9.2164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.1401 -8.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8601 -9.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5689 -8.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2889 -9.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9977 -8.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7176 -9.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4265 -8.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1465 -9.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8553 -8.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5753 -9.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2841 -8.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0042 -9.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7129 -8.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4329 -9.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4425 -10.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7000 -7.9888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1418 -8.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2736 -7.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5582 -7.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8447 -7.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1292 -7.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4157 -7.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7003 -7.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9868 -7.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2713 -7.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5579 -7.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8424 -7.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1289 -7.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4134 -7.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4114 -6.7495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9871 -7.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7026 -7.9642 0.0000 C 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 1 0 0 0 0 118119 1 0 0 0 0 119120 1 0 0 0 0 120107 1 0 0 0 0 120121 2 0 0 0 0 122109 1 0 0 0 0 123122 1 0 0 0 0 M END > FDB028477 > foodb > 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)CCCCCCCCCCCCC > InChI=1S/C81H143N3O39/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-30-47(94)46(84-56(98)31-29-27-25-23-20-17-15-13-11-9-7-2)41-112-75-66(106)64(104)69(54(39-89)115-75)118-77-67(107)73(70(55(40-90)116-77)119-74-45(32-42(3)91)68(61(101)52(37-87)113-74)117-76-65(105)63(103)60(100)51(36-86)114-76)123-81(79(110)111)34-49(96)58(83-44(5)93)72(122-81)62(102)53(38-88)120-80(78(108)109)33-48(95)57(82-43(4)92)71(121-80)59(99)50(97)35-85/h45-55,57-77,85-90,94-97,99-107H,6-41H2,1-5H3,(H,82,92)(H,83,93)(H,84,98)(H,108,109)(H,110,111)/t45-,46+,47-,48+,49+,50-,51-,52-,53-,54-,55-,57-,58-,59-,60+,61+,62-,63+,64-,65-,66-,67-,68-,69-,70+,71?,72?,73-,74+,75-,76+,77+,80-,81+/m1/s1 > DHNYCCAJPHPWQZ-TWUNLKBVSA-N > C81H143N3O39 > 1782.9988 > 1781.929871849 > 39 > 191.11339514242937 > 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-tetradecanamidooctadecyl]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 > 0.71 > -0.9768361116666693 > -3.09 > 1 > 6 > -2 > 3.1250382090686446 > 2.4576634471943666 > -3.685478686053642 > 674.1000000000004 > 418.7368999999999 > 57 > 0 > 1.45e+00 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-tetradecanamidooctadecyl]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 > FDB028477 > Ganglioside GD1b (d18:0/14:0) $$$$