Mrv0541 06301311522D 98104 0 0 1 0 999 V2000 21.3182 -4.5845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3182 -5.4095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.0315 -5.8220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.7448 -5.4095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.7448 -4.5845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.0315 -4.1720 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.6050 -5.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8888 -5.4095 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.8888 -4.5845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.1755 -4.1720 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.4593 -4.5845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4593 -5.4095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.1755 -5.8220 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.7432 -5.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0299 -5.4095 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.0299 -4.5845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.3138 -4.1720 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.6005 -4.5845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6005 -5.4095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.3138 -5.8220 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.8844 -5.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1682 -5.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1682 -4.5845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4549 -4.1720 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7388 -4.5845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7388 -5.4095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4549 -5.8220 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0255 -4.1720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3093 -4.5845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5960 -4.1720 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8828 -4.5845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8828 -5.4066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5932 -5.8191 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.3065 -5.4066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5932 -6.6441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8770 -7.0595 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1609 -6.6470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4476 -7.0595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4476 -7.8816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1609 -8.2941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8770 -7.8816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7315 -8.2970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3476 -8.6780 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3476 -9.5030 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6314 -9.9155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9182 -9.5059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9153 -8.6752 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6314 -8.2655 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2020 -8.2627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4860 -8.6752 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4860 -9.5002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7726 -8.2627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0565 -8.6752 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3432 -8.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7726 -9.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1992 -9.9127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7726 -10.7377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0315 -3.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4580 -4.1720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4580 -5.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0315 -6.6470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6020 -4.1720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1755 -6.6470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3182 -2.9345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1755 -3.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4622 -2.9345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3138 -3.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7432 -4.1720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3138 -6.6470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6005 -2.9345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8814 -4.1720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4549 -3.3470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4549 -6.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7417 -7.0595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5960 -3.3470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1695 -4.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4533 -4.5845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0198 -5.8191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1609 -5.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4476 -5.4095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5903 -8.2941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1609 -9.1191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0609 -9.9155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6314 -10.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7726 -7.4377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0565 -9.5002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6314 -7.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9182 -11.1530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6299 -8.6752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6050 -6.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8888 -7.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8888 -7.8845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7417 -2.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7417 -2.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0255 -3.3470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5903 -9.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8742 -9.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8742 -10.3566 0.0000 O 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 1 6 1 0 0 0 0 2 7 1 6 0 0 0 8 7 1 6 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 8 13 1 0 0 0 0 12 14 1 6 0 0 0 15 14 1 6 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 19 21 1 6 0 0 0 21 22 1 6 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 22 27 1 0 0 0 0 25 28 1 1 0 0 0 29 28 1 6 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 29 34 1 0 0 0 0 33 35 1 4 0 0 0 36 35 1 1 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 36 41 1 0 0 0 0 39 42 1 6 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 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 43 48 1 0 0 0 0 47 49 1 1 0 0 0 50 49 1 6 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 51 55 1 0 0 0 0 51 56 1 6 0 0 0 55 57 1 0 0 0 0 6 58 1 6 0 0 0 5 59 1 6 0 0 0 4 60 1 6 0 0 0 3 61 1 1 0 0 0 9 62 1 1 0 0 0 13 63 1 1 0 0 0 58 64 1 0 0 0 0 10 65 1 6 0 0 0 65 66 1 0 0 0 0 17 67 1 6 0 0 0 16 68 1 6 0 0 0 20 69 1 1 0 0 0 67 70 1 0 0 0 0 23 71 1 1 0 0 0 24 72 1 6 0 0 0 27 73 1 1 0 0 0 73 74 1 0 0 0 0 30 75 1 6 0 0 0 31 76 1 6 0 0 0 76 77 1 0 0 0 0 34 78 1 1 0 0 0 37 79 1 6 0 0 0 79 80 1 0 0 0 0 41 81 1 6 0 0 0 40 82 1 1 0 0 0 44 83 1 1 0 0 0 45 84 1 1 0 0 0 52 85 1 1 0 0 0 53 86 1 1 0 0 0 48 87 1 6 0 0 0 84 88 1 0 0 0 0 54 89 2 0 0 0 0 63 91 1 0 0 0 0 90 91 1 0 0 0 0 91 92 2 0 0 0 0 72 94 1 0 0 0 0 93 94 1 0 0 0 0 94 95 2 0 0 0 0 82 97 1 0 0 0 0 96 97 1 0 0 0 0 97 98 2 0 0 0 0 M END > CHEM036193 > chemdb > CC(=O)N[C@@H]1[C@@H](O)[C@H](OC2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)C(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]1O > InChI=1S/C54H91N3O41/c1-13(67)55-25-34(78)42(23(11-65)90-48(25)96-45-31(75)20(8-62)87-52(38(45)82)92-41(17(71)5-59)28(72)16(70)4-58)93-53-39(83)46(32(76)21(9-63)88-53)97-49-26(56-14(2)68)35(79)43(24(12-66)91-49)94-54-40(84)47(33(77)22(10-64)89-54)98-50-27(57-15(3)69)44(30(74)19(7-61)85-50)95-51-37(81)36(80)29(73)18(6-60)86-51/h4,16-54,59-66,70-84H,5-12H2,1-3H3,(H,55,67)(H,56,68)(H,57,69)/t16-,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+,45-,46-,47-,48-,49-,50-,51-,52-,53?,54-/m0/s1 > JUJZVMYPNJNART-ZPNUIHFXSA-N > C54H91N3O41 > 1438.2958 > 1437.512799429 > 41 > 139.8560207221406 > 0 > 26 > 0 > 0 > N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-5-{[(3R,4S,5S,6R)-4-{[(2S,3R,4R,6R)-3-acetamido-5-{[(2S,3R,4S,5S,6R)-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-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide > -2.06 > -16.82831566366666 > -1.15 > 1 > 7 > 0 > 11.604197075014543 > 11.232407415529273 > -3.947662560608472 > 698.8800000000003 > 297.54260000000016 > 29 > 0 > 1.03e+02 g/l > N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-5-{[(3R,4S,5S,6R)-4-{[(2S,3R,4R,6R)-3-acetamido-5-{[(2S,3R,4S,5S,6R)-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-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide > 0 > p-Lacto-N-octaose > 150517-85-4 $$$$