Mrv0541 02251200332D 121124 0 0 1 0 999 V2000 -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 -6.9661 4.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9661 3.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2516 3.3783 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 0 0 0 0 0 -6.9661 2.1408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9661 1.3158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6805 0.9033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6805 0.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3950 -0.3342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3950 1.3158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1095 0.9033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8240 1.3158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.8240 2.1408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5384 2.5533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.5384 3.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8240 3.7908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2529 2.1408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.9674 2.5533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9674 3.3783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.2529 3.7908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2529 4.6158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.5384 5.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5384 5.8533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9674 5.0283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.9674 5.8533 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 -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 -13.3963 2.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1108 2.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6818 2.1408 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 -11.9674 0.0783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.1549 0.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6246 -0.4104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.8121 -0.2672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9068 -1.1857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.3765 -1.8176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5640 -1.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2818 -0.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0337 -2.3064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7192 -1.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2495 -0.6969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0014 -2.1042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.4711 -2.7362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8139 -2.2474 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.3442 -1.6154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.0960 -3.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9085 -3.1659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7798 0.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3101 -0.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.0620 0.9968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5384 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 6.6089 2.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3234 2.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3234 1.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0378 0.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0378 0.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7523 -0.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7523 -1.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4668 -1.5717 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 -13.4943 4.4725 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 42 44 1 0 0 0 0 35 44 1 0 0 0 0 44 45 1 6 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 2 0 0 0 0 33 49 1 0 0 0 0 49 50 1 1 0 0 0 51 50 1 6 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 6 0 0 0 53 55 1 0 0 0 0 55 56 1 1 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 2 0 0 0 0 55 60 1 0 0 0 0 60 61 1 0 0 0 0 51 61 1 0 0 0 0 60 62 1 0 0 0 0 62 63 1 6 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 0 0 0 0 51 68 1 1 0 0 0 68 69 1 0 0 0 0 68 70 2 0 0 0 0 49 71 1 0 0 0 0 28 71 1 0 0 0 0 71 72 1 6 0 0 0 26 73 1 0 0 0 0 73 74 1 6 0 0 0 73 75 1 0 0 0 0 21 75 1 0 0 0 0 75 76 1 1 0 0 0 18 77 1 1 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 78 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 91 90 1 4 0 0 0 91 92 2 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 16101 1 6 0 0 0 18102 1 6 0 0 0 21103 1 1 0 0 0 23104 1 1 0 0 0 26105 1 6 0 0 0 28106 1 6 0 0 0 30107 1 6 0 0 0 33108 1 6 0 0 0 35109 1 6 0 0 0 37110 1 6 0 0 0 40111 1 6 0 0 0 42112 1 6 0 0 0 44113 1 1 0 0 0 49114 1 6 0 0 0 53115 1 1 0 0 0 55116 1 6 0 0 0 62117 1 1 0 0 0 64118 1 6 0 0 0 71119 1 1 0 0 0 73120 1 1 0 0 0 75121 1 6 0 0 0 M END > FDB028580 > 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])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(NC(=O)CCCCCCCCCCCC=CCCCCCCCC)[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 > InChI=1S/C72H128N2O26/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-56(84)74-49(50(81)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)45-93-69-62(89)61(88)64(54(43-77)95-69)97-70-63(90)67(65(55(44-78)96-70)98-68-48(39-46(3)79)58(85)60(87)53(42-76)94-68)100-72(71(91)92)40-51(82)57(73-47(4)80)66(99-72)59(86)52(83)41-75/h19-20,35,37,48-55,57-70,75-78,81-83,85-90H,5-18,21-34,36,38-45H2,1-4H3,(H,73,80)(H,74,84)(H,91,92)/t48-,49+,50-,51+,52-,53-,54-,55-,57-,58-,59-,60+,61-,62-,63-,64-,65+,66?,67-,68+,69-,70+,72+/m1/s1 > ALHHPRFACCFRKW-XHKZMPLESA-N > C72H128N2O26 > 1437.7845 > 1436.875532278 > 26 > 162.0481254087512 > 0 > 16 > 0 > 0 > (2S,4S,5R)-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)-6-{[(2S,3R)-2-(docos-13-enamido)-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 3.87 > 6.184846947333334 > -4.69 > 1 > 4 > -1 > 11.861596138850656 > 2.820121970888407 > -3.616061457312549 > 449.40000000000003 > 364.93950000000007 > 53 > 0 > 2.94e-02 g/l > (2S,4S,5R)-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)-6-{[(2S,3R)-2-(docos-13-enamido)-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > FDB028580 > Ganglioside GM2 (d18:1/22:1(13Z)) $$$$