Mrv0541 02251207122D 157162 0 0 1 0 999 V2000 -1.9648 12.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6792 12.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6792 11.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3937 10.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3937 9.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1082 9.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1082 8.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8227 8.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8227 7.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5371 7.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5371 6.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2516 5.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2516 5.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5371 4.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5371 3.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8227 3.3783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1082 3.7908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8227 2.5533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5371 2.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2516 2.5533 0.0000 O 0 0 0 0 0 0 0 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0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6818 4.6158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.3963 5.0283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.3963 5.8533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.6818 6.2658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6818 7.0908 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.9674 7.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9674 8.3283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.3963 7.5033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.3963 8.3283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.1108 7.0908 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.8252 7.5033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.8252 8.3283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.1074 9.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5771 9.7355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.8593 10.5108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7646 9.5923 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.2344 10.2243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.5165 10.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3290 11.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9862 11.6315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4825 8.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0128 8.1851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6700 8.6738 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.3879 7.8985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1397 9.3058 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.4219 10.0810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3273 9.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0451 8.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.6377 8.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9199 7.4098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.1680 8.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.1108 6.2658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -14.8252 5.8533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6818 3.7908 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.3963 3.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1108 3.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1108 4.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8252 3.3783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2529 1.3158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.9674 0.9033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 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0.9033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.5384 0.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3950 2.1408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.1095 2.5533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6805 2.5533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6805 3.3783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1082 2.1408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3937 2.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3937 3.3783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6792 2.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 2.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 2.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5358 2.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 2.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 2.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 2.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3221 2.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0365 2.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7510 2.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4655 2.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1799 2.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8944 2.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8944 1.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6089 0.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6089 0.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3234 -0.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8227 4.2033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8227 1.7283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1536 1.9975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2108 0.2713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2900 1.3766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0115 1.4591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0687 3.1853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0654 1.9975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4371 2.7463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9707 5.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4977 5.6603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5768 4.3900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8660 5.2213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6471 7.6185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7616 7.9703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9233 6.9475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2125 10.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9521 9.7355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2003 8.0418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9522 9.4490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3333 5.6078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7394 2.9678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5351 0.5406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8276 -0.9054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9068 -2.0107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1889 -1.9610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5317 -1.4722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8544 0.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6772 2.9160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9965 3.0146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 13 1 4 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 1 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 20 1 6 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 6 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 1 0 0 0 28 27 1 1 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 1 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 1 0 0 0 35 34 1 1 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 1 0 0 0 38 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 1 0 0 0 40 42 1 0 0 0 0 42 43 1 1 0 0 0 44 43 1 1 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 1 0 0 0 47 48 1 0 0 0 0 46 49 1 0 0 0 0 49 50 1 1 0 0 0 49 51 1 0 0 0 0 51 52 1 1 0 0 0 53 52 1 6 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 6 0 0 0 55 57 1 0 0 0 0 57 58 1 1 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 57 62 1 0 0 0 0 62 63 1 0 0 0 0 53 63 1 0 0 0 0 62 64 1 0 0 0 0 64 65 1 1 0 0 0 64 66 1 0 0 0 0 66 67 1 6 0 0 0 66 68 1 0 0 0 0 68 69 1 0 0 0 0 53 70 1 1 0 0 0 70 71 1 0 0 0 0 70 72 2 0 0 0 0 51 73 1 0 0 0 0 44 73 1 0 0 0 0 73 74 1 6 0 0 0 42 75 1 0 0 0 0 35 75 1 0 0 0 0 75 76 1 6 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 77 79 2 0 0 0 0 33 80 1 0 0 0 0 80 81 1 1 0 0 0 82 81 1 6 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 6 0 0 0 84 86 1 0 0 0 0 86 87 1 1 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 88 90 2 0 0 0 0 86 91 1 0 0 0 0 91 92 1 0 0 0 0 82 92 1 0 0 0 0 91 93 1 0 0 0 0 93 94 1 6 0 0 0 93 95 1 0 0 0 0 95 96 1 1 0 0 0 95 97 1 0 0 0 0 97 98 1 0 0 0 0 82 99 1 1 0 0 0 99100 1 0 0 0 0 99101 2 0 0 0 0 80102 1 0 0 0 0 28102 1 0 0 0 0 102103 1 6 0 0 0 26104 1 0 0 0 0 104105 1 6 0 0 0 104106 1 0 0 0 0 21106 1 0 0 0 0 106107 1 1 0 0 0 18108 1 1 0 0 0 108109 1 0 0 0 0 109110 2 0 0 0 0 109111 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 120119 1 4 0 0 0 120121 2 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 16128 1 6 0 0 0 18129 1 6 0 0 0 21130 1 1 0 0 0 23131 1 1 0 0 0 26132 1 6 0 0 0 28133 1 6 0 0 0 30134 1 6 0 0 0 33135 1 6 0 0 0 35136 1 6 0 0 0 37137 1 6 0 0 0 40138 1 6 0 0 0 42139 1 6 0 0 0 44140 1 6 0 0 0 46141 1 6 0 0 0 49142 1 6 0 0 0 51143 1 6 0 0 0 55144 1 1 0 0 0 57145 1 6 0 0 0 64146 1 6 0 0 0 66147 1 1 0 0 0 73148 1 1 0 0 0 75149 1 1 0 0 0 80150 1 6 0 0 0 84151 1 1 0 0 0 86152 1 6 0 0 0 93153 1 1 0 0 0 95154 1 6 0 0 0 102155 1 1 0 0 0 104156 1 1 0 0 0 106157 1 6 0 0 0 M END > FDB028465 > foodb > [H][C@@](O)(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@@]1([H])[C@@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(O[C@@]3([H])[C@@]([H])(CO)O[C@@]([H])(O[C@]4([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(NC(=O)CCCCCCCCCC=CCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC)[C@]([H])(O)[C@@]4([H])O)[C@]([H])(O)[C@@]3([H])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@]2([H])CC(C)=O)[C@]1([H])O)C(O)=O > InChI=1S/C85H147N3O39/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-60(103)88-50(51(98)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)45-116-79-68(109)67(108)72(58(43-93)119-79)122-81-70(111)77(127-85(83(114)115)38-53(100)62(87-48(5)97)75(125-85)64(105)55(102)40-90)73(59(44-94)120-81)123-78-49(36-46(3)95)71(65(106)56(41-91)117-78)121-80-69(110)76(66(107)57(42-92)118-80)126-84(82(112)113)37-52(99)61(86-47(4)96)74(124-84)63(104)54(101)39-89/h16,18,32,34,49-59,61-81,89-94,98-102,104-111H,6-15,17,19-31,33,35-45H2,1-5H3,(H,86,96)(H,87,97)(H,88,103)(H,112,113)(H,114,115)/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 > XTBLFFCIWIYROO-XCSDPKIZSA-N > C85H147N3O39 > 1835.0734 > 1833.961171977 > 39 > 197.29658150541013 > 0 > 24 > 0 > 0 > (2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-(octadec-11-enamido)octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 1.38 > 0.23350269499999998 > -3.62 > 1 > 6 > -2 > 3.144349716543318 > 2.5411132010091304 > -3.685478687168658 > 674.1000000000003 > 439.22009999999995 > 59 > 0 > 4.43e-01 g/l > (2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-(octadec-11-enamido)octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > FDB028465 > Ganglioside GD1a (d18:1/18:1(11Z)) $$$$