Mrv0541 06301311362D 93 99 0 0 0 0 999 V2000 -5.2871 2.7977 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2871 1.9727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5726 1.5602 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8582 1.9728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8582 2.7978 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5726 3.2102 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5726 0.7352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8581 0.3227 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8581 -0.5023 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1436 -0.9148 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4291 -0.5023 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4291 0.3227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1436 0.7352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1436 1.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5726 -0.9148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 -0.9148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1437 3.2103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0104 2.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4291 1.9727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0016 3.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7161 2.7977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5727 4.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0002 -0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2857 -0.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2857 -1.7398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -2.1523 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1432 -1.7398 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1432 -0.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -0.5023 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8577 -0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5721 -0.9148 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5721 -1.7398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2866 -2.1523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0011 -1.7398 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0011 -0.9148 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2866 -0.5023 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7156 -0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7156 -2.1523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4300 -1.7398 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1445 -2.1523 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8590 -1.7398 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8590 -0.9148 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1445 -0.5023 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4300 -0.9148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1445 -2.9773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5734 -0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5734 -2.1523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2866 -2.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0011 -3.3898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8577 -2.1523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -2.9773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2857 -3.3898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0002 -2.9773 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2857 -4.2148 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0002 -2.1523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 -3.3898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7147 -4.2148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0002 -4.6273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -4.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7156 0.3227 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4301 0.7352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4301 1.5602 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7156 1.9727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0012 1.5603 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0011 0.7353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1807 0.8215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1446 1.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7157 2.7977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2867 1.9728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2870 -0.5023 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2871 0.3227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0015 0.7352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7160 0.3227 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7160 -0.5023 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0015 -0.9148 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4305 0.7352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4305 -0.9148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0015 -1.7398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8590 1.5602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 -4.2148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.3227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1442 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1436 -1.7398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8581 -2.9773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8581 -2.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5725 -1.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0015 1.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4291 -2.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4292 -2.1523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2866 0.3227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8577 0.3227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5721 0.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5721 1.5602 0.0000 C 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 3 7 1 1 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 13 8 1 0 0 0 0 13 14 1 1 0 0 0 9 15 1 1 0 0 0 11 16 1 1 0 0 0 5 17 1 6 0 0 0 4 18 1 1 0 0 0 14 19 1 0 0 0 0 1 20 1 6 0 0 0 20 21 1 0 0 0 0 6 22 1 6 0 0 0 16 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 29 1 0 0 0 0 29 24 1 0 0 0 0 28 30 1 0 0 0 0 31 30 1 1 0 0 0 31 32 1 0 0 0 0 32 33 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 31 1 0 0 0 0 35 37 1 1 0 0 0 34 38 1 6 0 0 0 39 38 1 6 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 39 1 0 0 0 0 40 45 1 6 0 0 0 42 46 1 1 0 0 0 41 47 1 1 0 0 0 33 48 1 1 0 0 0 48 49 1 0 0 0 0 27 50 1 1 0 0 0 26 51 1 6 0 0 0 52 51 1 6 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 53 55 1 1 0 0 0 53 56 1 0 0 0 0 56 57 1 1 0 0 0 54 58 1 1 0 0 0 54 59 1 0 0 0 0 60 37 1 1 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 64 1 0 0 0 0 64 65 1 0 0 0 0 65 60 1 0 0 0 0 65 66 1 6 0 0 0 62 67 1 1 0 0 0 63 68 1 1 0 0 0 64 69 1 1 0 0 0 70 15 1 1 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 74 1 0 0 0 0 74 75 1 0 0 0 0 75 70 1 0 0 0 0 73 76 1 6 0 0 0 74 77 1 6 0 0 0 75 78 1 1 0 0 0 67 79 1 0 0 0 0 59 80 1 0 0 0 0 29 81 1 6 0 0 0 43 82 1 1 0 0 0 10 83 1 6 0 0 0 72 87 1 6 0 0 0 56 88 1 0 0 0 0 36 90 1 6 0 0 0 83 85 1 0 0 0 0 84 85 2 0 0 0 0 85 86 1 0 0 0 0 88 89 2 0 0 0 0 90 92 1 0 0 0 0 91 92 2 0 0 0 0 92 93 1 0 0 0 0 M STY 5 1 SUP 2 SUP 3 SUP 4 SUP 5 SUP M SAL 1 1 82 M SBL 1 1 88 M SMT 1 Me M SAP 1 1 82 43 1 M SCL 1 CXN M SDS EXP 1 1 M SAL 2 4 83 84 85 86 M SBL 2 1 89 M SMT 2 NHAc M SAP 2 1 83 10 1 M SCL 2 CXN M SDS EXP 1 2 M SAL 3 1 87 M SBL 3 1 90 M SMT 3 Me M SAP 3 1 87 72 1 M SCL 3 CXN M SDS EXP 1 3 M SAL 4 2 88 89 M SBL 4 1 91 M SMT 4 CHO M SAP 4 1 88 56 1 M SCL 4 CXN M SDS EXP 1 4 M SAL 5 4 90 91 92 93 M SBL 5 1 92 M SMT 5 NHAc M SAP 5 1 90 36 1 M SCL 5 CXN M SDS EXP 1 5 M END > BMDB0006619 > bmdb > C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC3[C@@H](O)C(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](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O > InChI=1S/C52H88N2O39/c1-12-25(65)31(71)35(75)48(81-12)89-42-21(10-60)86-47(24(54-15(4)62)44(42)92-51-38(78)34(74)29(69)19(8-58)84-51)93-45-30(70)22(87-52(39(45)79)88-40(17(64)6-56)27(67)16(63)5-55)11-80-46-23(53-14(3)61)43(91-49-36(76)32(72)26(66)13(2)82-49)41(20(9-59)85-46)90-50-37(77)33(73)28(68)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-/m0/s1 > BCENFJUGBDUPJS-ZVOZPCDCSA-N > C52H88N2O39 > 1365.2451 > 1364.496421084 > 39 > 129.1009531220036 > 0 > 24 > 0 > 0 > N-[(2S,3R,4R,5S,6R)-2-{[(3S,5R,6S)-2-({[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxy-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide > -1.76 > -14.446460536666665 > -0.97 > 1 > 7 > 0 > 11.661718843117848 > 11.287489048773127 > -3.947516990657543 > 649.5500000000003 > 283.3539000000002 > 26 > 0 > 1.46e+02 g/l > N-[(2S,3R,4R,5S,6R)-2-{[(3S,5R,6S)-2-({[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxy-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide > 0 > BMDB0006619 > Difucosyllacto-N-hexaose b > Difucosyllacto-N-hexaose b; 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->4)-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->4)-O-[beta-delta-galactopyranosyl-(1->3)]-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)]-O-beta-delta-galactopyranosyl-(1->4)- D-Glucose $$$$