Mrv0541 06301311382D 68 71 0 0 0 0 999 V2000 -5.0494 0.5580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0494 -0.2670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3350 -0.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6205 -0.2670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6205 0.5580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3350 0.9705 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9060 -0.6795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1915 -0.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4771 -0.6795 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7626 -0.2670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7626 0.5580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4771 0.9705 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1915 0.5580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0481 -0.6795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6663 -0.2670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3808 -0.6794 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0953 -0.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0953 0.5580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3808 0.9705 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6663 0.5580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8098 0.9706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5242 0.5581 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5242 -0.2669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2387 -0.6794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9532 -0.2669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9532 0.5581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2387 0.9705 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2387 1.7955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6676 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 0.5581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2387 -1.5044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9532 -1.9169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9532 -2.7419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6676 -1.5044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2387 -3.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5242 -2.7419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 -1.9169 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3808 -1.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6663 -1.9169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8098 -0.6795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0481 0.9705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4771 1.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9060 0.9705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3350 1.7955 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0494 2.2080 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0494 3.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7639 1.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4784 2.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7639 -0.6795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6676 -0.6794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 -2.7419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6676 -3.1544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1915 2.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6205 2.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4771 -1.5045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7639 0.9705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4783 -0.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4783 0.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1928 0.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0954 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8107 -1.9141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6213 -1.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9073 -1.5051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3362 -1.5038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3808 1.7955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0481 1.7955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6663 2.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6663 3.0330 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 4 7 1 6 0 0 0 7 8 1 1 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 10 14 1 1 0 0 0 15 14 1 1 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 20 15 1 0 0 0 0 18 21 1 6 0 0 0 22 21 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 22 1 0 0 0 0 27 28 1 1 0 0 0 26 29 1 1 0 0 0 29 30 1 0 0 0 0 24 31 1 1 0 0 0 32 31 1 1 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 34 37 1 0 0 0 0 16 38 1 6 0 0 0 38 39 1 0 0 0 0 23 40 1 6 0 0 0 20 41 1 6 0 0 0 12 42 1 1 0 0 0 13 43 1 1 0 0 0 6 44 1 6 0 0 0 44 45 1 0 0 0 0 45 46 1 1 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 2 49 1 6 0 0 0 34 50 1 6 0 0 0 37 51 1 6 0 0 0 33 52 1 6 0 0 0 42 53 1 0 0 0 0 44 54 1 1 0 0 0 9 55 1 6 0 0 0 1 56 1 1 0 0 0 37 60 1 0 0 0 0 4 62 1 1 0 0 0 19 65 1 1 0 0 0 56 58 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 60 61 2 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 65 67 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 M STY 4 1 SUP 2 SUP 3 SUP 4 SUP M SAL 1 4 56 57 58 59 M SBL 1 1 59 M SMT 1 NHAc M SAP 1 1 56 1 1 M SCL 1 CXN M SDS EXP 1 1 M SAL 2 2 60 61 M SBL 2 1 60 M SMT 2 CHO M SAP 2 1 60 37 1 M SCL 2 CXN M SDS EXP 1 2 M SAL 3 3 62 63 64 M SBL 3 1 61 M SMT 3 CO2H M SAP 3 1 62 4 1 M SCL 3 CXN M SDS EXP 1 3 M SAL 4 4 65 66 67 68 M SBL 4 1 62 M SMT 4 NHAc M SAP 4 1 65 19 1 M SCL 4 CXN M SDS EXP 1 4 M END > CHEM036170 > chemdb > CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)C(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](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/C37H62N2O29/c1-10(46)38-19-12(48)3-37(36(59)60,67-30(19)22(53)14(50)5-41)68-32-24(55)17(8-44)62-35(27(32)58)65-29-18(9-45)63-33(20(25(29)56)39-11(2)47)66-31-23(54)16(7-43)61-34(26(31)57)64-28(15(51)6-42)21(52)13(49)4-40/h4,12-35,41-45,48-58H,3,5-9H2,1-2H3,(H,38,46)(H,39,47)(H,59,60)/t12-,13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-,25+,26+,27+,28+,29+,30+,31-,32?,33-,34-,35-,37-/m0/s1 > ILRKELAUAFUGGJ-XLXDPAEISA-N > C37H62N2O29 > 998.8842 > 998.343824032 > 29 > 94.63302726274458 > 0 > 19 > 0 > 0 > (2S,4S,5R,6R)-2-{[(2S,3R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(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-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > -3.11 > -11.571136640333332 > -1.13 > 1 > 4 > -1 > 11.42499548166663 > 2.837864781927656 > -3.6887572997661087 > 510.09000000000003 > 205.95810000000014 > 22 > 0 > 7.42e+01 g/l > (2S,4S,5R,6R)-2-{[(2S,3R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(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-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > LS tetrasaccharide d > 100789-83-1 $$$$