Mrv1652304202019362D 73 77 0 0 1 0 999 V2000 15.9493 -8.9554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.8058 -7.7180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0915 -8.9554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3770 -6.8930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9480 -7.7180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9480 -9.3679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6625 -10.6054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2348 -7.7180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5204 -8.1305 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.9493 -8.1305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5204 -8.9554 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.2348 -9.3679 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0915 -8.1305 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3770 -7.7180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6625 -8.1305 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6625 -8.9554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3770 -9.3679 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3770 -10.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8060 -9.3679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2348 -6.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5203 -6.4805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6638 -9.3680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3783 -8.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0928 -9.3680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.8073 -8.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5217 -9.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0927 -10.1930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2362 -8.9555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5217 -10.1931 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.8072 -10.6056 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.8071 -11.4306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8073 -8.1305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9507 -9.3681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.6651 -8.9556 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.3796 -9.3682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.9506 -10.1931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0941 -8.9557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3796 -10.1932 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.6651 -10.6056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.6652 -8.1306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.0940 -10.6057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6651 -11.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8086 -9.3682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.3795 -11.8432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0927 -11.8430 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.0926 -12.6680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.3781 -13.0805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8071 -13.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5216 -12.6681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3782 -11.4305 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.3783 -10.6055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6637 -11.8430 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.9493 -11.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6637 -12.6680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2347 -11.8429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2348 -10.1929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5203 -10.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5203 -11.4304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8058 -10.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2361 -10.6056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3797 -7.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3797 -6.8932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0941 -8.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5231 -8.9558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.2375 -9.3683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.9520 -8.9559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8085 -10.1932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2375 -10.1933 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.5230 -10.6058 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.5231 -8.1308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9519 -10.6059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5229 -11.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2373 -11.8433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 9 2 1 6 0 0 0 13 2 1 6 0 0 0 3 13 1 0 0 0 0 3 17 1 0 0 0 0 14 4 1 1 0 0 0 15 5 1 6 0 0 0 16 6 1 6 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 6 0 0 0 11 19 1 1 0 0 0 8 20 1 1 0 0 0 21 20 1 0 0 0 0 1 22 1 1 0 0 0 23 22 1 0 0 0 0 24 23 1 6 0 0 0 25 24 1 0 0 0 0 26 25 1 0 0 0 0 27 24 1 0 0 0 0 28 26 1 0 0 0 0 29 26 1 0 0 0 0 30 27 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 6 0 0 0 32 25 1 0 0 0 0 33 28 1 1 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 33 1 0 0 0 0 35 37 1 1 0 0 0 38 35 1 0 0 0 0 39 36 1 0 0 0 0 38 39 1 0 0 0 0 34 40 1 6 0 0 0 38 41 1 6 0 0 0 39 42 1 1 0 0 0 43 37 1 1 0 0 0 44 42 1 0 0 0 0 45 31 1 6 0 0 0 46 45 1 0 0 0 0 46 47 1 1 0 0 0 48 46 1 0 0 0 0 49 48 1 0 0 0 0 45 50 1 0 0 0 0 50 51 1 1 0 0 0 52 50 1 0 0 0 0 53 52 1 0 0 0 0 52 54 1 1 0 0 0 55 53 2 0 0 0 0 12 56 1 6 0 0 0 57 56 1 0 0 0 0 58 57 2 0 0 0 0 59 57 1 0 0 0 0 29 60 1 1 0 0 0 61 40 1 0 0 0 0 62 61 2 0 0 0 0 63 61 1 0 0 0 0 64 43 1 0 0 0 0 65 64 1 0 0 0 0 65 66 1 1 0 0 0 67 43 1 0 0 0 0 68 65 1 0 0 0 0 69 68 1 0 0 0 0 67 69 1 0 0 0 0 64 70 1 6 0 0 0 68 71 1 1 0 0 0 69 72 1 1 0 0 0 73 72 1 0 0 0 0 M END > FDB112190 > foodb > CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H](O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)C1O > InChI=1S/C40H68N2O31/c1-10(49)41-19-26(58)33(71-38-29(61)27(59)22(54)14(5-45)66-38)17(8-48)68-36(19)64-9-18-25(57)35(31(63)40(69-18)70-32(13(52)4-44)21(53)12(51)3-43)73-37-20(42-11(2)50)34(24(56)16(7-47)65-37)72-39-30(62)28(60)23(55)15(6-46)67-39/h3,12-40,44-48,51-63H,4-9H2,1-2H3,(H,41,49)(H,42,50)/t12-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24+,25?,26+,27-,28-,29+,30+,31+,32+,33+,34+,35?,36+,37-,38-,39-,40-/m0/s1 > ZDZMLVPSYYRJNI-VHFVHBOSSA-N > C40H68N2O31 > 1072.9627 > 1072.380603468 > 31 > 141 > 102.02643558842523 > 0 > 20 > 0 > 0 > N-[(2R,3R,4R,5S,6R)-2-{[(2R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-2-yl]methoxy}-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide > -2.35 > -12.998609178666666 > -1.03 > 1 > 5 > 0 > 11.823629618889063 > 11.431126113062739 > -3.678621621525365 > 531.71 > 221.61470000000006 > 22 > 0 > 9.91e+01 g/l > N-[(2R,3R,4R,5S,6R)-2-{[(2R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-2-yl]methoxy}-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide > 0 > FDB112190 > Lacto-N-hexaose $$$$