HMDB06677.mol Mrv0541 02231220482D 95100 0 0 0 0 999 V2000 -0.4642 5.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4642 4.2635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2493 3.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9627 4.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9627 5.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2493 5.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 5.0887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6131 5.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6131 4.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3265 3.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0400 4.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0400 5.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3265 5.5012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7534 5.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4697 5.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7534 6.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1860 5.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4697 4.2635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8995 5.0887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2493 6.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1776 5.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8911 5.0887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6790 3.8509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4011 5.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7534 3.8509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2493 3.0257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2493 2.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3265 3.0257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4613 1.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4613 0.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2493 0.5530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9627 0.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9627 1.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6762 2.2005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 0.9656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6131 0.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6131 0.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3265 -0.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0371 0.1404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0371 0.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3265 1.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7534 1.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4697 0.9656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3265 2.2005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1776 2.2005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1776 0.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8911 0.9656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6074 0.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3237 0.9656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0371 0.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0371 -0.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3237 -0.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6074 -0.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7534 0.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4669 0.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7534 1.7908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1832 0.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4669 -0.2722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8966 0.5530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6216 -0.8596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3237 -1.5128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8996 -0.2722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3265 -1.0974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3265 -1.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6131 -2.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0400 -2.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7563 -1.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0400 -3.1604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4697 -2.3352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8968 -1.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6131 -3.1604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1833 -2.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8968 -1.0974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6131 -3.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8996 -4.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8996 -5.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6131 -5.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3265 -5.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3265 -4.4039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0400 -5.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1833 -3.9941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1862 -5.6445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6131 -6.4697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9856 6.4697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6045 6.1001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4669 5.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4669 4.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1832 3.8509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3896 3.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6762 3.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9627 3.4383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0027 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4182 -0.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6331 0.1518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1833 -3.1604 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 5 7 1 0 0 0 0 7 8 1 0 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 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 6 20 1 0 0 0 0 1 21 1 0 0 0 0 21 22 1 0 0 0 0 4 23 1 0 0 0 0 8 24 1 0 0 0 0 11 25 1 0 0 0 0 3 26 1 0 0 0 0 26 27 1 0 0 0 0 10 28 1 0 0 0 0 27 29 1 0 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 27 33 1 0 0 0 0 33 34 1 0 0 0 0 32 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 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 40 42 1 0 0 0 0 42 43 1 0 0 0 0 41 44 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 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 48 53 1 0 0 0 0 50 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 55 57 1 0 0 0 0 55 58 1 0 0 0 0 57 59 1 0 0 0 0 51 60 1 0 0 0 0 52 61 1 0 0 0 0 37 62 1 0 0 0 0 38 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 66 68 1 0 0 0 0 67 69 1 0 0 0 0 65 70 1 0 0 0 0 65 71 1 0 0 0 0 70 72 1 0 0 0 0 70 73 1 0 0 0 0 71 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 74 79 1 0 0 0 0 78 80 1 0 0 0 0 75 81 1 0 0 0 0 76 82 1 0 0 0 0 77 83 1 0 0 0 0 24 84 2 0 0 0 0 24 85 1 0 0 0 0 25 87 1 0 0 0 0 86 87 1 0 0 0 0 87 88 2 0 0 0 0 34 90 1 0 0 0 0 89 90 1 0 0 0 0 90 91 2 0 0 0 0 60 93 1 0 0 0 0 92 93 1 0 0 0 0 93 94 2 0 0 0 0 72 95 2 0 0 0 0 M END > BMDB0006677 > bmdb > CC1OC(OC(C(O)C=O)C(OC2OC(CO)C(O)C(OC3OC(COC4CC(O)C(NC(C)=O)C(O4)C(O)C(O)CO)C(O)C(OC4OC(CO)C(O)C(OC5(CC(O)C(NC(C)=O)C(O5)C(O)C(O)CO)C(O)=O)C4O)C3NC(C)=O)C2O)C(O)CO)C(O)C(O)C1O > InChI=1S/C53H89N3O39/c1-14-31(72)37(78)38(79)49(85-14)90-41(22(70)9-59)42(23(71)10-60)91-50-39(80)46(34(75)24(11-61)86-50)93-48-30(56-17(4)65)44(36(77)26(88-48)13-84-27-5-18(66)28(54-15(2)63)43(89-27)32(73)20(68)7-57)92-51-40(81)47(35(76)25(12-62)87-51)95-53(52(82)83)6-19(67)29(55-16(3)64)45(94-53)33(74)21(69)8-58/h9,14,18-51,57-58,60-62,66-81H,5-8,10-13H2,1-4H3,(H,54,63)(H,55,64)(H,56,65)(H,82,83) > KJKXUFHSXFKOSF-UHFFFAOYSA-N > C53H89N3O39 > 1392.2705 > 1391.507320121 > 39 > 131.7257005321233 > 0 > 25 > 0 > 0 > 2-({2-[(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-({1,2,5-trihydroxy-6-oxo-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]hexan-3-yl}oxy)oxan-4-yl]oxy}-3-acetamido-6-({[5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy}methyl)-5-hydroxyoxan-4-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid > -2.62 > -14.713964979666667 > -1.12 > 1 > 6 > -1 > 11.35397497416414 > 2.8704197941182765 > -3.8963039971457336 > 677.2600000000004 > 290.75660000000016 > 30 > 0 > 1.06e+02 g/l > 2-({2-[(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-({1,2,5-trihydroxy-6-oxo-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]hexan-3-yl}oxy)oxan-4-yl]oxy}-3-acetamido-6-({[5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy}methyl)-5-hydroxyoxan-4-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid > 0 > BMDB0006677 > Neu5Aca2-3Galb1-3GlcN(Neu5Aca2-6)(Fuca1-4)Acb1-3Galb1-4Glc > O-(N-acetyl-alpha-neuraminosyl)-(2->6)-O-[O-(N-acetyl-alpha-neuraminosyl)-(2->3)-beta-D-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]- D-Glucose; O-(N-acetyl-alpha-neuraminosyl)-(2->6)-O-[O-(N-acetyl-alpha-neuraminosyl)-(2->3)-beta-delta-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]- D-Glucose $$$$