Mrv0541 06301311382D 93 99 0 0 0 0 999 V2000 -7.5885 -1.0442 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8740 -1.4566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1595 -1.0441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1596 -0.2191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8740 0.1934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5885 -0.2192 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8740 -2.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3029 -1.4567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3030 0.1933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8741 1.0184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4451 0.1934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4451 1.0184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7306 1.4309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7306 2.2560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4451 2.6685 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1597 2.2560 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1597 1.4309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9802 1.5171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8717 2.6671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4451 3.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1596 3.9060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0185 1.0198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3040 1.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5895 1.0198 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8749 1.4323 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8749 2.2574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5895 2.6699 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3040 2.2574 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0161 2.6685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5895 3.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1629 1.0213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3015 3.9032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4508 1.4323 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2636 1.0198 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9782 1.4323 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9782 2.2574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2636 2.6699 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4508 2.2574 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1629 2.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2636 0.1976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2636 3.4922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6926 1.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9757 3.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6877 3.4922 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9757 4.7255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2636 5.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4484 4.7255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6877 5.1365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3998 3.9032 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6877 2.6699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3998 4.7283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1118 3.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1118 2.6671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5895 0.1948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1606 0.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8751 -0.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8751 -1.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.0196 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1215 0.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8588 -0.2258 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5734 0.1867 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5734 1.0118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8588 1.4243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2854 -0.2244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8588 -1.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2854 1.4228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1443 -1.4633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2854 -1.0494 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5709 -1.4619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5709 -2.2869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2854 -2.6994 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9998 -2.2869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9999 -1.4619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7504 -1.5481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7143 -2.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2853 -3.5244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8564 -2.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4288 -2.2869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9975 1.0118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9975 0.1867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7120 -0.2258 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4265 0.1867 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4265 1.0118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7120 1.4243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7120 2.2465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1385 1.4228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1385 -0.2244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7120 -1.0481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8588 2.2493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5732 3.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5733 2.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2878 2.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4071 1.4322 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 6 1 1 0 0 0 0 2 7 1 1 0 0 0 1 8 1 1 0 0 0 6 9 1 1 0 0 0 5 10 1 6 0 0 0 4 11 1 1 0 0 0 12 13 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 12 1 0 0 0 0 12 11 1 6 0 0 0 17 18 1 1 0 0 0 16 19 1 1 0 0 0 15 20 1 1 0 0 0 20 21 1 0 0 0 0 13 22 1 1 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 27 28 1 0 0 0 0 28 23 1 0 0 0 0 28 29 1 6 0 0 0 27 30 1 1 0 0 0 25 31 1 1 0 0 0 30 32 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 33 1 0 0 0 0 33 31 1 6 0 0 0 38 39 1 1 0 0 0 34 40 1 6 0 0 0 37 41 1 6 0 0 0 35 42 1 6 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 45 48 1 1 0 0 0 44 49 1 0 0 0 0 44 50 1 1 0 0 0 49 51 1 1 0 0 0 49 52 1 0 0 0 0 52 53 2 0 0 0 0 42 93 1 0 0 0 0 24 54 1 6 0 0 0 54 56 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 58 1 0 0 0 0 61 64 1 6 0 0 0 60 65 1 1 0 0 0 62 66 1 1 0 0 0 65 67 1 0 0 0 0 68 64 1 1 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 68 1 0 0 0 0 69 74 1 1 0 0 0 72 75 1 6 0 0 0 71 76 1 6 0 0 0 70 77 1 6 0 0 0 75 78 1 0 0 0 0 79 66 1 1 0 0 0 79 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 79 1 0 0 0 0 84 85 1 1 0 0 0 83 86 1 6 0 0 0 82 87 1 6 0 0 0 81 88 1 6 0 0 0 63 89 1 6 0 0 0 89 91 1 0 0 0 0 90 91 2 0 0 0 0 91 92 1 0 0 0 0 58 93 1 1 0 0 0 M STY 2 1 SUP 2 SUP M SAL 1 4 54 55 56 57 M SBL 1 1 58 M SMT 1 ^NHAc M SAP 1 1 54 24 1 M SCL 1 CXN M SDS EXP 1 1 M SAL 2 4 89 90 91 92 M SBL 2 1 95 M SMT 2 NHAc M SAP 2 1 89 63 1 M SCL 2 CXN M SDS EXP 1 2 M END > BMDB0006622 > bmdb > C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2OC2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](C)[C@H](OC([C@H](O)CO)[C@H](O)[C@@H](O)C=O)O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O > InChI=1S/C52H88N2O39/c1-12-39(87-48-23(53-14(3)61)42(29(69)20(9-59)82-48)90-52-44(34(74)28(68)19(8-58)84-52)92-49-36(76)31(71)25(65)13(2)81-49)30(70)22(86-46(12)88-40(17(64)6-56)26(66)16(63)5-55)11-80-47-24(54-15(4)62)43(91-51-38(78)33(73)35(75)45(79)93-51)41(21(10-60)85-47)89-50-37(77)32(72)27(67)18(7-57)83-50/h5,12-13,16-52,56-60,63-79H,6-11H2,1-4H3,(H,53,61)(H,54,62)/t12-,13+,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-,45-,46+,47-,48+,49-,50-,51-,52+/m1/s1 > OAXMVFUPLMUHGJ-JUZXSSEISA-N > C52H88N2O39 > 1365.2451 > 1364.496421084 > 39 > 128.37458863951184 > 0 > 24 > 0 > 0 > N-[(2R,3R,5S,6R)-4-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-{[(2R,3R,4R,5R,6S)-2-({[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4-{[(2R,3S,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3-hydroxy-5-methyl-6-{[(2R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide > -1.84 > -13.952469571666665 > -1.04 > 1 > 7 > 0 > 11.49612809084409 > 11.007833664352168 > -3.947626010316614 > 649.5500000000002 > 283.07750000000004 > 26 > 0 > 1.24e+02 g/l > N-[(2R,3R,5S,6R)-4-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-{[(2R,3R,4R,5R,6S)-2-({[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4-{[(2R,3S,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3-hydroxy-5-methyl-6-{[(2R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide > 0 > BMDB0006622 > Difucosyllacto-N-hexaose a > DFLNH a; O-6-deoxy-alpha-L-galactopyranosyl-(1->3)-O-[beta-D-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->6)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)]-O-beta-D-galactopyranosyl-(1->4)- D-Glucose; O-6-deoxy-alpha-L-galactopyranosyl-(1->3)-O-[beta-delta-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->6)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->2)-O-beta-delta-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)]-O-beta-delta-galactopyranosyl-(1->4)- D-Glucose $$$$