Ketcher 07222019052D 1 1.00000 0.00000 0 138147 0 1 0 999 V2000 12.7081 -78.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7081 -79.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8574 -77.7234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8574 -79.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0069 -78.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0069 -79.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5588 -77.7234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5588 -79.6880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8574 -80.6703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1562 -79.6880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1562 -77.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3055 -78.2146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4095 -75.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4095 -76.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5589 -74.7766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5589 -76.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7082 -75.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7082 -76.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2602 -74.7766 0.0000 O 0 0 0 0 0 0 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5 1 0 0 0 4 6 1 0 0 0 5 6 1 0 0 0 1 7 1 1 0 0 2 8 1 6 0 0 4 9 1 1 0 0 6 10 1 6 0 0 5 11 1 1 0 0 12 11 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 13 19 1 6 0 0 14 20 1 6 0 0 16 7 1 1 0 0 18 21 1 6 0 0 17 22 1 1 0 0 23 22 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 27 1 0 0 0 26 28 1 0 0 0 27 29 1 0 0 0 28 29 1 0 0 0 24 20 1 6 0 0 25 30 1 6 0 0 27 31 1 1 0 0 29 32 1 1 0 0 28 33 1 1 0 0 34 33 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 36 38 1 0 0 0 37 39 1 0 0 0 38 40 1 0 0 0 39 40 1 0 0 0 35 30 1 6 0 0 36 41 1 6 0 0 38 42 1 1 0 0 40 43 1 1 0 0 39 44 1 1 0 0 45 44 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 47 49 1 0 0 0 48 50 1 0 0 0 49 51 1 0 0 0 50 51 1 0 0 0 46 52 1 6 0 0 47 53 1 6 0 0 49 19 1 1 0 0 51 54 1 6 0 0 50 55 1 1 0 0 56 55 1 0 0 0 57 58 1 0 0 0 57 59 1 0 0 0 58 60 1 0 0 0 59 61 1 0 0 0 60 62 1 0 0 0 61 62 1 0 0 0 57 63 1 0 0 0 58 64 1 1 0 0 60 52 1 6 0 0 62 65 1 6 0 0 61 66 1 6 0 0 63 67 1 0 0 0 63 68 1 6 0 0 57 69 1 1 0 0 67 70 1 0 0 0 71 72 1 0 0 0 71 73 1 0 0 0 72 74 1 0 0 0 73 75 1 0 0 0 74 76 1 0 0 0 75 76 1 0 0 0 75 70 1 1 0 0 74 77 1 6 0 0 76 78 1 6 0 0 72 79 1 1 0 0 71 80 1 0 0 0 80 81 1 6 0 0 71 82 1 1 0 0 80 83 1 0 0 0 83 84 1 0 0 0 85 86 2 0 0 0 85 87 1 0 0 0 85 88 1 0 0 0 64 85 1 0 0 0 89 90 1 0 0 0 89 91 1 0 0 0 90 92 1 0 0 0 91 93 1 0 0 0 92 94 1 0 0 0 93 94 1 0 0 0 89 66 1 1 0 0 91 95 1 1 0 0 90 96 1 6 0 0 93 97 1 6 0 0 92 98 1 0 0 0 99100 1 0 0 0 99101 2 0 0 0 99102 1 0 0 0 96 99 1 0 0 0 92103 1 6 0 0 98104 1 0 0 0 98105 1 1 0 0 104106 1 0 0 0 107108 1 0 0 0 107109 1 0 0 0 108110 1 0 0 0 109111 1 0 0 0 110112 1 0 0 0 111112 1 0 0 0 107 97 1 1 0 0 108113 1 0 0 0 113114 1 6 0 0 113115 1 0 0 0 108116 1 6 0 0 115117 1 0 0 0 109118 1 1 0 0 112119 1 6 0 0 120121 2 0 0 0 120122 1 0 0 0 112120 1 0 0 0 123124 1 0 0 0 123125 1 0 0 0 124126 1 0 0 0 125127 1 0 0 0 126128 1 0 0 0 127128 1 0 0 0 123129 1 6 0 0 125130 1 6 0 0 126118 1 1 0 0 131132 2 0 0 0 131133 1 0 0 0 126131 1 0 0 0 127134 1 0 0 0 134135 1 1 0 0 134136 1 0 0 0 136137 1 0 0 0 127138 1 1 0 0 M END > CHEBI:156248 > E. coli strain O157 LPS core oligosaccharide R1 > A branched ten-membered oligosaccharide phosphate consisting of two galactose residues, three glucose residues, one 4-phospho-D-glycero-α-D-manno-heptose residue, one L-glycero-α-D-manno-heptose residue, one 4-phospho-L-glycero-α-D-manno-heptose residue and two Kdo residues, one of which is at the reducing end. The unit constitutes one of the core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from E. coli strain O157. > 3 > Galalpha1-2Galalpha1-2(Glcbeta1-3)Glcalpha1-3Glcalpha1-3(LDHepalpha1-7)DDHep4Pbeta1-3LDHep4Palpha1-5(Kdoalpha2-4)Kdoalpha; alpha-D-Galp-(1->2)-alpha-D-Galp-(1->2)-[beta-D-Glcp-(1->3)]-alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-[L-alpha-D-Hepp-(1->7)]-D-alpha-D-Hepp4P-(1->3)-L-alpha-D-Hepp-(1->5)-[alpha-Kdop-(2->4)]-alpha-Kdop; alpha-D-Gal-(1->2)-alpha-D-Gal-(1->2)-[beta-D-Glc-(1->3)]-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-[L-alpha-D-Hep-(1->7)]-D-alpha-D-Hep4P-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo; 3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->4)-[alpha-D-galactosyl-(1->2)-alpha-D-galactosyl-(1->2)-[beta-D-glucosyl-(1->3)]-alpha-D-glucosyl-(1->3)-alpha-D-glucosyl-(1->3)-[L-glycero-alpha-D-manno-heptosyl-(1->7)]-4-O-phosphono-D-glycero-beta-D-manno-heptosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulosonic acid > 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[alpha-D-galactopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-alpha-D-glucopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->7)]-4-O-phosphono-D-glycero-beta-D-manno-heptopyranosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid > C67H114O64P2 > 2005.533 > 2004.51411 > 0 > [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@@H]([C@](O[C@H]([C@H]4O)O[C@H]5[C@@H]([C@](O[C@@H]([C@H]5O)O[C@H]6[C@](O[C@@](C[C@H]6O[C@@]7(C[C@H]([C@H]([C@](O7)([C@H](O)CO)[H])O)O)C(=O)O)(O)C(=O)O)([C@H](O)CO)[H])([C@H](CO)O)[H])OP(O)(=O)O)([C@@H](CO[C@H]8O[C@@]([C@H]([C@@H]([C@@H]8O)O)O)([C@@H](O)CO)[H])O)[H])OP(=O)(O)O)O)O[C@@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O[C@@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O)O > InChI=1S/C67H114O64P2/c68-3-14(78)42-35(93)33(91)36(94)56(117-42)111-12-18(82)45-54(131-133(108,109)110)51(41(99)61(119-45)124-50-40(98)60(118-44(16(80)5-70)53(50)130-132(105,106)107)120-47-19(2-66(104,64(100)101)128-46(47)17(81)6-71)127-67(65(102)103)1-13(77)25(83)43(129-67)15(79)4-69)123-59-39(97)48(29(87)23(10-75)114-59)121-63-55(49(30(88)24(11-76)116-63)122-57-37(95)31(89)26(84)20(7-72)112-57)126-62-52(34(92)28(86)22(9-74)115-62)125-58-38(96)32(90)27(85)21(8-73)113-58/h13-63,68-99,104H,1-12H2,(H,100,101)(H,102,103)(H2,105,106,107)(H2,108,109,110)/t13-,14+,15-,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-,53-,54-,55-,56+,57+,58-,59-,60-,61+,62-,63-,66-,67-/m1/s1 > DOFFBOQYBHAFST-CIFWIKEZSA-N > CPD-21362 > 32455888 $$$$