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C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8680 -11.0261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5825 -9.7886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2969 -10.2011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7259 -7.7261 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0114 -7.3136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4404 -7.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4404 -6.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7259 -6.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7259 -5.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0114 -4.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0114 -4.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2969 -3.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2969 -2.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5825 -2.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5825 -1.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8680 -1.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8680 -0.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1535 0.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1535 0.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4391 1.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7259 -9.3761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8647 -8.1884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3410 -9.1069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7888 -10.6463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9694 -10.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4357 -13.0388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9088 -13.3081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8713 -13.1384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3950 -14.0569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8647 -15.5138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2552 -15.8656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4120 -14.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9121 -12.1203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4613 -9.9489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0168 -10.3006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9188 -10.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6721 -12.4658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3762 -13.7361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8240 -12.1966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6398 -11.9771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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38 1 0 0 0 0 38 39 1 1 0 0 0 39 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 1 1 0 0 0 43 42 1 1 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 1 0 0 0 46 47 1 0 0 0 0 45 48 1 0 0 0 0 48 49 1 1 0 0 0 48 50 1 0 0 0 0 50 51 1 1 0 0 0 50 52 1 0 0 0 0 43 52 1 0 0 0 0 52 53 1 6 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 2 0 0 0 0 41 57 1 0 0 0 0 57 58 1 1 0 0 0 59 58 1 6 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 6 0 0 0 61 63 1 0 0 0 0 63 64 1 1 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 2 0 0 0 0 63 68 1 0 0 0 0 68 69 1 0 0 0 0 59 69 1 0 0 0 0 68 70 1 0 0 0 0 70 71 1 6 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 72 75 1 6 0 0 0 76 75 1 1 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 1 0 0 0 78 80 1 0 0 0 0 80 81 1 6 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 82 84 2 0 0 0 0 80 85 1 0 0 0 0 85 86 1 0 0 0 0 76 86 1 0 0 0 0 85 87 1 0 0 0 0 87 88 1 1 0 0 0 87 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 89 92 1 6 0 0 0 93 92 1 6 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 6 0 0 0 95 97 1 0 0 0 0 97 98 1 1 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 99101 2 0 0 0 0 97102 1 0 0 0 0 102103 1 0 0 0 0 93103 1 0 0 0 0 102104 1 0 0 0 0 104105 1 1 0 0 0 104106 1 0 0 0 0 106107 1 6 0 0 0 106108 1 0 0 0 0 108109 1 0 0 0 0 93110 1 1 0 0 0 110111 1 0 0 0 0 110112 2 0 0 0 0 76113 1 6 0 0 0 113114 1 0 0 0 0 113115 2 0 0 0 0 59116 1 1 0 0 0 116117 1 0 0 0 0 116118 2 0 0 0 0 57119 1 0 0 0 0 36119 1 0 0 0 0 119120 1 6 0 0 0 34121 1 0 0 0 0 121122 1 6 0 0 0 121123 1 0 0 0 0 29123 1 0 0 0 0 123124 1 1 0 0 0 26125 1 0 0 0 0 125126 1 1 0 0 0 125127 1 0 0 0 0 127128 2 0 0 0 0 128129 1 4 0 0 0 129130 1 0 0 0 0 130131 1 0 0 0 0 131132 1 0 0 0 0 132133 1 0 0 0 0 133134 1 0 0 0 0 134135 1 0 0 0 0 135136 1 0 0 0 0 136137 1 0 0 0 0 137138 1 0 0 0 0 138139 1 0 0 0 0 139140 1 0 0 0 0 140141 1 0 0 0 0 26142 1 1 0 0 0 29143 1 1 0 0 0 31144 1 1 0 0 0 34145 1 6 0 0 0 36146 1 6 0 0 0 38147 1 6 0 0 0 41148 1 6 0 0 0 43149 1 6 0 0 0 45150 1 6 0 0 0 48151 1 6 0 0 0 50152 1 6 0 0 0 52153 1 1 0 0 0 57154 1 6 0 0 0 61155 1 1 0 0 0 63156 1 6 0 0 0 70157 1 1 0 0 0 72158 1 1 0 0 0 78159 1 6 0 0 0 80160 1 1 0 0 0 87161 1 6 0 0 0 89162 1 1 0 0 0 95163 1 1 0 0 0 97164 1 6 0 0 0 104165 1 6 0 0 0 106166 1 1 0 0 0 119167 1 1 0 0 0 121168 1 1 0 0 0 123169 1 6 0 0 0 125170 1 6 0 0 0 M END > FDB028715 > foodb > [H][C@@](O)(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(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])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(NC(=O)CCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(CO)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])CC(C)=O)C(O)=O)C(O)=O)C(O)=O > InChI=1S/C95H166N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-69(115)99-58(59(110)40-38-36-34-32-30-28-20-18-16-14-12-10-8-2)52-130-88-79(122)78(121)81(67(50-104)132-88)134-89-80(123)86(82(68(51-105)133-89)135-87-57(42-53(3)106)73(116)75(118)64(47-101)131-87)141-95(92(128)129)45-62(113)72(98-56(6)109)85(140-95)77(120)66(49-103)137-94(91(126)127)44-61(112)71(97-55(5)108)84(139-94)76(119)65(48-102)136-93(90(124)125)43-60(111)70(96-54(4)107)83(138-93)74(117)63(114)46-100/h38,40,57-68,70-89,100-105,110-114,116-123H,7-37,39,41-52H2,1-6H3,(H,96,107)(H,97,108)(H,98,109)(H,99,115)(H,124,125)(H,126,127)(H,128,129)/t57-,58+,59-,60+,61+,62+,63-,64-,65-,66-,67-,68-,70-,71-,72-,73-,74-,75+,76-,77-,78-,79-,80-,81-,82+,83?,84?,85?,86-,87+,88-,89+,93-,94-,95+/m1/s1 > OKFNRRKYNNLVHN-JKNXPPOTSA-N > C95H166N4O42 > 2036.3361 > 2035.097665456 > 42 > 307 > 219.0491007349143 > 0 > 26 > 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-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-tricosanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > 1.48 > 2.1868693756666624 > -4.22 > 1 > 6 > -3 > 2.773637124283012 > 2.2577427197345887 > -3.9476121977780165 > 740.5000000000005 > 488.96649999999977 > 69 > 0 > 1.22e-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-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-tricosanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > 0 > FDB028715 > Ganglioside GT2 (d18:1/23:0) $$$$