HMBD06650.mol Mrv0541 02231220472D 122131 0 0 0 0 999 V2000 -7.6457 -4.6512 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2318 -5.3680 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4040 -5.3680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9901 -4.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4040 -3.9343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2318 -3.9343 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6443 -3.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2318 -2.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4706 -4.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6443 -6.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1652 -4.6512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9915 -6.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7527 -3.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9249 -3.9368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5110 -3.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9249 -2.5029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7527 -2.5029 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1666 -3.2198 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9915 -3.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1652 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0 5.9915 1.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4040 1.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2722 4.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3629 0.5082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3525 -0.5021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1493 -0.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7326 -0.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6017 3.3708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5912 2.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3882 2.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9713 1.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0759 -4.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0863 -5.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2894 -5.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7062 -5.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5025 -0.5634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1329 -1.9436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7162 -1.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5130 -1.5736 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 6 7 1 1 0 0 0 7 8 1 0 0 0 0 1 9 1 1 0 0 0 2 10 1 1 0 0 0 4 11 1 0 0 0 0 3 12 1 6 0 0 0 11 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 18 1 0 0 0 0 18 13 1 0 0 0 0 18 19 1 1 0 0 0 17 20 1 1 0 0 0 20 21 1 0 0 0 0 15 22 1 0 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 24 29 1 6 0 0 0 28 30 1 1 0 0 0 25 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 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 32 1 0 0 0 0 27 38 1 1 0 0 0 38 39 1 0 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 45 1 0 0 0 0 45 40 1 0 0 0 0 42 46 1 1 0 0 0 46 47 1 0 0 0 0 43 48 1 0 0 0 0 44 49 1 1 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 50 1 0 0 0 0 52 56 1 6 0 0 0 53 57 1 6 0 0 0 54 58 1 6 0 0 0 55 59 1 1 0 0 0 56 60 1 0 0 0 0 37 61 1 1 0 0 0 33 62 1 1 0 0 0 61 63 1 0 0 0 0 35 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 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 66 1 0 0 0 0 67 72 1 1 0 0 0 69 73 1 6 0 0 0 70 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 75 1 0 0 0 0 76 81 1 1 0 0 0 80 82 1 1 0 0 0 77 83 1 6 0 0 0 68 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 85 1 0 0 0 0 87 91 1 6 0 0 0 88 92 1 6 0 0 0 91 93 1 0 0 0 0 89 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 100 95 1 0 0 0 0 100101 1 6 0 0 0 98102 1 1 0 0 0 99103 1 1 0 0 0 97104 1 1 0 0 0 104105 1 0 0 0 0 78106 1 4 0 0 0 45107 1 6 0 0 0 90111 1 1 0 0 0 14115 1 6 0 0 0 34119 1 6 0 0 0 107109 1 0 0 0 0 108109 2 0 0 0 0 109110 1 0 0 0 0 111113 1 0 0 0 0 112113 2 0 0 0 0 113114 1 0 0 0 0 115117 1 0 0 0 0 116117 2 0 0 0 0 117118 1 0 0 0 0 119121 1 0 0 0 0 120121 2 0 0 0 0 121122 1 0 0 0 0 M STY 4 1 SUP 2 SUP 3 SUP 4 SUP M SAL 1 4 107 108 109 110 M SBL 1 1 116 M SMT 1 ^NHAc M SAL 2 4 111 112 113 114 M SBL 2 1 117 M SMT 2 NHAc M SAL 3 4 115 116 117 118 M SBL 3 1 118 M SMT 3 NHAc M SAL 4 4 119 120 121 122 M SBL 4 1 119 M SMT 4 NHAc M END > BMDB0006650 > bmdb > CC[C@H]1OC(OC2[C@H](C)[C@@H](NC(C)=O)C(OC[C@H]3OC(OC4[C@H](C)[C@@H](NC(C)=O)C(OCC5OC(OC6[C@@H](C)OC(C)[C@H](C)[C@H]6C)[C@H](C)C(OC6O[C@H](CC)[C@H](C)C(OC7O[C@H](CC)[C@H](C)[C@H](C)[C@H]7C)[C@H]6NC(C)=O)[C@H]5C)O[C@@H]4CC)[C@H](C)C(OC4O[C@H](CC)[C@H](C)C(OC5O[C@H](CC)[C@H](C)[C@H](C)[C@H]5C)[C@H]4NC(C)=O)[C@H]3C)O[C@@H]2CC)[C@H](C)[C@@H](C)[C@H]1C > InChI=1S/C95H168N4O23/c1-33-67-46(12)42(8)50(16)87(107-67)119-83-57(23)76(96-63(29)100)92(112-72(83)38-6)105-41-75-56(22)81(117-95-79(99-66(32)103)86(54(20)71(37-5)111-95)122-89-52(18)44(10)48(14)69(35-3)109-89)60(26)91(115-75)120-84-58(24)77(97-64(30)101)93(113-73(84)39-7)104-40-74-55(21)80(59(25)90(114-74)118-82-49(15)45(11)61(27)106-62(82)28)116-94-78(98-65(31)102)85(53(19)70(36-4)110-94)121-88-51(17)43(9)47(13)68(34-2)108-88/h42-62,67-95H,33-41H2,1-32H3,(H,96,100)(H,97,101)(H,98,102)(H,99,103)/t42-,43-,44-,45+,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56-,57+,58+,59+,60+,61?,62+,67+,68+,69+,70+,71+,72+,73+,74?,75+,76+,77+,78+,79+,80?,81?,82?,83?,84?,85?,86?,87?,88?,89?,90?,91?,92?,93?,94?,95?/m0/s1 > SJQVFWDWZSSQJI-RIIJGTCGSA-N > C95H168N4O23 > 1734.3634 > 1733.209937702 > 23 > 200.67762731055717 > 0 > 4 > 0 > 0 > N-[(3R,4R,6R)-2-{[(2S,3R,5R)-4-{[(3R,5S,6R)-3-acetamido-6-ethyl-4-{[(3R,4S,5R,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy}-5-methyloxan-2-yl]oxy}-6-{[(2R,4R,5R)-5-acetamido-6-{[(3R,5R)-4-{[(3R,5S,6R)-3-acetamido-6-ethyl-4-{[(3R,4S,5R,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy}-5-methyloxan-2-yl]oxy}-3,5-dimethyl-6-{[(2R,4R,5R)-2,4,5,6-tetramethyloxan-3-yl]oxy}oxan-2-yl]methoxy}-2-ethyl-4-methyloxan-3-yl]oxy}-3,5-dimethyloxan-2-yl]methoxy}-6-ethyl-5-{[(3R,4S,5R,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy}-4-methyloxan-3-yl]acetamide > 6.45 > 16.373291663333333 > -5.76 > 1 > 10 > 0 > 12.686550043654144 > 12.216731040336223 > 0.06331194529434081 > 291.7699999999999 > 456.73609999999985 > 31 > 0 > 3.01e-03 g/l > N-[(3R,4R,6R)-2-{[(2S,3R,5R)-4-{[(3R,5S,6R)-3-acetamido-6-ethyl-4-{[(3R,4S,5R,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy}-5-methyloxan-2-yl]oxy}-6-{[(2R,4R,5R)-5-acetamido-6-{[(3R,5R)-4-{[(3R,5S,6R)-3-acetamido-6-ethyl-4-{[(3R,4S,5R,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy}-5-methyloxan-2-yl]oxy}-3,5-dimethyl-6-{[(2R,4R,5R)-2,4,5,6-tetramethyloxan-3-yl]oxy}oxan-2-yl]methoxy}-2-ethyl-4-methyloxan-3-yl]oxy}-3,5-dimethyloxan-2-yl]methoxy}-6-ethyl-5-{[(3R,4S,5R,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy}-4-methyloxan-3-yl]acetamide > 0 > BMDB0006650 > Lacto-N-decaose > Galb1-4GlcNAcb1-6(Galb1-3GalNAcb1-3)galb1-4GlcNAcb1-6(Galb1-3GlcNAcb1-3)Galb1-4Glc $$$$