Mrv0541 02241203342D 122126 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 14.6876 -8.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3971 -7.7923 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.1165 -8.1962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8260 -7.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5454 -8.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2548 -7.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9742 -8.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6838 -7.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4031 -8.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1125 -7.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8320 -8.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5415 -7.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2608 -8.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9703 -7.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6898 -8.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3991 -7.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1185 -8.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1263 -9.0212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3872 -6.9673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8281 -7.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9609 -6.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2460 -6.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5319 -6.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8170 -6.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1029 -6.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3882 -6.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6740 -6.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9592 -6.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2451 -6.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5302 -6.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8161 -6.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1013 -6.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1006 -5.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6749 -6.5470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3898 -6.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1039 -6.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8187 -6.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5329 -6.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2477 -6.9564 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 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 105104 1 0 0 0 0 106105 1 0 0 0 0 107106 1 0 0 0 0 108107 1 0 0 0 0 109108 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 102115 1 0 0 0 0 116115 2 0 0 0 0 117104 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 M END > FDB028739 > foodb > CCCCCCCCCCCCCCCCCC(=O)N[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)[C@H](O)\C=C\CCCCCCCCCCCCC > InChI=1S/C81H142N4O37/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-58(99)85-48(49(94)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)44-113-74-67(105)66(104)69(57(43-90)115-74)116-75-68(106)73(63(101)54(40-87)114-75)122-81(78(111)112)38-52(97)61(84-47(5)93)72(121-81)65(103)56(42-89)118-80(77(109)110)37-51(96)60(83-46(4)92)71(120-80)64(102)55(41-88)117-79(76(107)108)36-50(95)59(82-45(3)91)70(119-79)62(100)53(98)39-86/h32,34,48-57,59-75,86-90,94-98,100-106H,6-31,33,35-44H2,1-5H3,(H,82,91)(H,83,92)(H,84,93)(H,85,99)(H,107,108)(H,109,110)(H,111,112)/b34-32+/t48-,49+,50-,51-,52-,53+,54+,55+,56+,57+,59+,60+,61+,62+,63-,64+,65+,66+,67+,68+,69+,70?,71?,72?,73-,74+,75-,79+,80+,81-/m0/s1 > FGZOGZVPODURFG-REDHUSPLSA-N > C81H142N4O37 > 1763.9988 > 1762.935291578 > 37 > 190.15013954172088 > 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)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-octadecanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > 1.09 > 1.006119342333328 > -4.09 > 1 > 5 > -3 > 2.7750602763602767 > 2.255693737430832 > -3.9476121977780076 > 664.5100000000003 > 420.61819999999994 > 59 > 0 > 1.45e-01 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)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-octadecanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > 0 > FDB028739 > Ganglioside GT3 (d18:1/18:0) $$$$