Mrv0541 02231220442D 90 95 0 0 1 0 999 V2000 13.8769 -10.0408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0203 -8.8033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7349 -10.0408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0191 -10.0408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1625 -8.8033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8920 -11.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0203 -7.1534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8769 -8.3909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1953 -6.3283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2099 -10.0408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2099 -11.4697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4480 -10.8658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0191 -8.3909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0355 -12.4053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5599 -11.4697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5599 -8.6118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -4.1849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1776 -13.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2724 -10.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7336 -7.1534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5453 -6.3283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4631 -11.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0350 -8.6118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0350 -12.8988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3692 -10.0408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6066 -9.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5453 -4.0743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6849 -12.8988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0203 -12.1034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4493 -6.3283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7349 -7.5659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5099 -11.4697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0341 -11.9928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4475 -9.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0355 -13.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3079 -4.1849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0203 -3.4703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3060 -10.8658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6066 -13.2303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7828 -4.1849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5914 -9.6283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3060 -10.0408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5914 -8.8033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.0203 -9.6283 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.3060 -8.3909 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7336 -9.6283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1625 -9.6283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4480 -10.0408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.5599 -10.0408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7336 -8.8033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6066 -10.7553 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4480 -8.3909 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6066 -12.4053 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8920 -11.9928 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3210 -11.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3210 -11.9928 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3060 -7.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9724 -10.7553 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.9724 -9.3264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.0203 -6.3283 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.7974 -10.7553 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.7974 -9.3264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1953 -4.8994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.7828 -5.6138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.4328 -5.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0203 -4.8994 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1776 -12.4053 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4480 -7.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0350 -11.4697 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9578 -5.6138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1941 -10.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4631 -11.9928 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.2099 -8.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4475 -12.1842 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.4475 -10.7553 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.0203 -11.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7349 -6.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5453 -4.8994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.2724 -12.1842 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.6849 -11.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7486 -12.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3210 -13.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0350 -10.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7349 -10.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7204 -4.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1953 -3.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3210 -14.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7828 -2.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3205 -11.6629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4528 -6.1854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41 1 1 1 0 0 0 47 1 1 1 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 44 3 1 1 0 0 0 49 3 1 1 0 0 0 46 4 1 1 0 0 0 51 4 1 6 0 0 0 5 47 1 0 0 0 0 5 52 1 0 0 0 0 6 51 1 0 0 0 0 6 54 1 0 0 0 0 7 57 1 0 0 0 0 60 7 1 1 0 0 0 43 8 1 6 0 0 0 9 60 1 0 0 0 0 9 64 1 0 0 0 0 10 61 1 0 0 0 0 10 62 1 0 0 0 0 61 11 1 1 0 0 0 69 11 1 6 0 0 0 48 12 1 6 0 0 0 50 13 1 1 0 0 0 56 14 1 6 0 0 0 58 15 1 6 0 0 0 59 16 1 1 0 0 0 66 17 1 1 0 0 0 67 18 1 6 0 0 0 19 75 1 0 0 0 0 19 80 1 0 0 0 0 20 68 1 0 0 0 0 70 21 1 6 0 0 0 72 22 1 1 0 0 0 23 73 1 0 0 0 0 74 24 1 1 0 0 0 25 71 1 0 0 0 0 26 71 2 0 0 0 0 78 27 1 1 0 0 0 79 28 1 6 0 0 0 29 76 2 0 0 0 0 30 77 1 0 0 0 0 31 77 2 0 0 0 0 32 80 1 0 0 0 0 33 81 1 0 0 0 0 34 83 1 0 0 0 0 35 82 2 0 0 0 0 36 85 1 0 0 0 0 37 86 2 0 0 0 0 42 38 1 6 0 0 0 38 76 1 0 0 0 0 53 39 1 1 0 0 0 39 82 1 0 0 0 0 63 40 1 6 0 0 0 40 86 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 42 44 1 0 0 0 0 43 45 1 0 0 0 0 45 57 1 1 0 0 0 46 48 1 0 0 0 0 46 50 1 0 0 0 0 47 48 1 0 0 0 0 49 58 1 0 0 0 0 49 59 1 0 0 0 0 50 52 1 0 0 0 0 51 55 1 0 0 0 0 51 71 1 0 0 0 0 52 68 1 1 0 0 0 53 54 1 0 0 0 0 53 56 1 0 0 0 0 54 67 1 0 0 0 0 54 89 1 1 0 0 0 55 56 1 0 0 0 0 58 61 1 0 0 0 0 59 62 1 0 0 0 0 60 65 1 0 0 0 0 60 77 1 0 0 0 0 62 73 1 1 0 0 0 63 64 1 0 0 0 0 63 66 1 0 0 0 0 64 70 1 0 0 0 0 64 90 1 6 0 0 0 65 66 1 0 0 0 0 67 72 1 0 0 0 0 69 74 1 0 0 0 0 69 75 1 0 0 0 0 70 78 1 0 0 0 0 72 81 1 0 0 0 0 74 79 1 0 0 0 0 75 83 1 1 0 0 0 76 84 1 0 0 0 0 78 85 1 0 0 0 0 79 80 1 0 0 0 0 82 87 1 0 0 0 0 86 88 1 0 0 0 0 M END > FDB023991 > foodb > [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)[C@H](NC(C)=O)[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@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO > InChI=1S/C48H79N3O37/c1-12(57)49-23-15(60)4-47(45(74)75,86-37(23)26(64)17(62)6-52)78-11-22-30(68)36(25(51-14(3)59)42(82-22)85-39-28(66)19(8-54)80-43(33(39)71)83-35-21(10-56)79-41(73)32(70)31(35)69)84-44-34(72)40(29(67)20(9-55)81-44)88-48(46(76)77)5-16(61)24(50-13(2)58)38(87-48)27(65)18(63)7-53/h15-44,52-56,60-73H,4-11H2,1-3H3,(H,49,57)(H,50,58)(H,51,59)(H,74,75)(H,76,77)/t15-,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-,41?,42-,43-,44-,47+,48-/m0/s1 > FCIROHDMPFOSFG-LAVSNGQLSA-N > C48H79N3O37 > 1290.1388 > 1289.439240557 > 37 > 122.4807496249737 > 0 > 24 > 0 > 0 > (2R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2R,3R,4S,5S,6R)-4-{[(2S,4S,5R,6R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-acetamido-3-hydroxyoxan-2-yl]methoxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > -2.61 > -13.337549241999998 > -0.93 > 1 > 6 > -2 > 3.1663473271126232 > 2.564226676563846 > -3.944508597895246 > 647.8000000000002 > 264.8071999999998 > 25 > 0 > 1.53e+02 g/l > (2R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2R,3R,4S,5S,6R)-4-{[(2S,4S,5R,6R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-acetamido-3-hydroxyoxan-2-yl]methoxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > FDB023991 > Disialyllacto-N-tetraose $$$$