Mrv1652310011601242D 82 85 0 0 1 0 999 V2000 1.9816 11.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5691 11.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9684 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3316 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2816 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9816 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4566 7.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8066 11.9033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9816 10.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4934 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6941 6.9020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5691 6.9020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0441 8.3309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2191 9.7599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2191 12.6177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7309 6.9020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5191 6.9020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9816 7.6164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0441 12.6177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9316 7.6164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4566 11.9033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5191 8.3309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7441 8.3309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9059 6.9020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4566 9.0454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0441 9.7599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5691 8.3309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8066 9.0454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0441 11.1888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6941 8.3309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3316 7.6164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8066 10.4743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3809 5.4730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7441 5.4730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6941 5.4730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5691 5.4730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0441 6.9020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5691 9.7599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7309 5.4730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 5.4730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8066 13.3322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 7.6164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9316 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8066 7.6164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4566 13.3322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7566 7.6164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2816 11.9033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9316 9.0454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3316 9.0454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2191 11.1888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2816 7.6164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7441 6.9020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2191 8.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4934 7.6164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2816 9.0454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4566 10.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9816 9.0454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 12.6177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 6.9020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0809 6.9020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1066 6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 6.9020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8691 8.3309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6316 10.4743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6316 13.3322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3441 6.9020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 8.3309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6316 11.9033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1066 7.6164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8691 12.6177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3441 8.3309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 9.0454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 7.6164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8691 9.7599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6316 9.0454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 7.6164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 9.7599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8691 11.1888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1066 9.0454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0809 8.3309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 6 0 0 0 9 2 1 4 0 0 0 10 3 1 0 0 0 0 11 4 1 0 0 0 0 12 5 1 6 0 0 0 13 6 1 6 0 0 0 14 7 1 1 0 0 0 16 8 1 0 0 0 0 17 10 1 0 0 0 0 18 12 1 0 0 0 0 19 13 1 0 0 0 0 20 16 1 0 0 0 0 21 18 1 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 25 11 1 0 0 0 0 25 17 1 0 0 0 0 26 14 1 0 0 0 0 27 15 1 0 0 0 0 27 26 1 0 0 0 0 28 19 1 0 0 0 0 28 24 1 0 0 0 0 29 15 1 0 0 0 0 30 22 1 0 0 0 0 31 23 1 0 0 0 0 32 24 1 0 0 0 0 33 9 2 0 0 0 0 15 33 1 1 0 0 0 34 3 2 0 0 0 0 35 4 1 0 0 0 0 36 5 1 0 0 0 0 37 6 1 0 0 0 0 38 7 1 0 0 0 0 39 9 1 0 0 0 0 10 40 1 6 0 0 0 41 11 1 0 0 0 0 16 42 1 6 0 0 0 17 43 1 6 0 0 0 18 44 1 6 0 0 0 19 45 1 6 0 0 0 20 46 1 1 0 0 0 21 47 1 1 0 0 0 22 48 1 6 0 0 0 23 49 1 6 0 0 0 24 50 1 6 0 0 0 51 8 1 0 0 0 0 51 30 1 0 0 0 0 52 12 1 0 0 0 0 52 31 1 0 0 0 0 53 13 1 0 0 0 0 53 32 1 0 0 0 0 54 14 1 0 0 0 0 54 29 1 0 0 0 0 25 55 1 1 0 0 0 32 55 1 1 0 0 0 26 56 1 1 0 0 0 31 56 1 1 0 0 0 27 57 1 6 0 0 0 30 57 1 1 0 0 0 28 58 1 6 0 0 0 29 58 1 1 0 0 0 8 59 1 1 0 0 0 10 60 1 6 0 0 0 61 11 1 0 0 0 0 12 62 1 1 0 0 0 13 63 1 1 0 0 0 14 64 1 6 0 0 0 15 65 1 6 0 0 0 16 66 1 1 0 0 0 17 67 1 6 0 0 0 18 68 1 1 0 0 0 19 69 1 1 0 0 0 20 70 1 1 0 0 0 21 71 1 1 0 0 0 22 72 1 1 0 0 0 23 73 1 1 0 0 0 24 74 1 1 0 0 0 25 75 1 6 0 0 0 26 76 1 6 0 0 0 27 77 1 6 0 0 0 28 78 1 6 0 0 0 29 79 1 6 0 0 0 30 80 1 6 0 0 0 31 81 1 6 0 0 0 32 82 1 6 0 0 0 M END > BMDB0006696 > bmdb > [H]C(O)(CO)[C@]([H])(O[C@]1([H])O[C@@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O[C@]3([H])O[C@@]([H])(CO)[C@@]([H])(O)[C@@]([H])(O)[C@@]3([H])O)[C@]([H])(O[C@@]3([H])O[C@]([H])(C)[C@]([H])(O)[C@]([H])(O)[C@]3([H])O)[C@]2([H])N=C(C)O)[C@@]1([H])O)[C@]([H])(O)[C@@]([H])(O)C=O > InChI=1S/C32H55NO25/c1-8-16(42)20(46)22(48)30(51-8)57-27-15(33-9(2)39)29(54-14(7-38)26(27)56-31-23(49)21(47)18(44)12(5-36)52-31)58-28-19(45)13(6-37)53-32(24(28)50)55-25(11(41)4-35)17(43)10(40)3-34/h3,8,10-32,35-38,40-50H,4-7H2,1-2H3,(H,33,39)/t8-,10+,11?,12+,13+,14-,15+,16+,17-,18-,19-,20+,21-,22+,23-,24-,25+,26+,27-,28+,29+,30-,31+,32+/m1/s1 > WMYQZGAEYLPOSX-XFXITFGHSA-N > C32H55NO25 > 853.774 > 853.306316275 > 26 > 113 > 78.75214224985315 > 0 > 16 > 0 > 0 > N-[(2S,3S,4R,5R,6R)-2-{[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(3S,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)-5-{[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]ethanimidic acid > -2.31 > -9.073224245666665 > -0.57 > 1 > 4 > 0 > 11.7192189996183 > 5.474539353527285 > -3.676505252387872 > 426.95000000000016 > 177.0781000000001 > 17 > 0 > 2.32e+02 g/l > lacto-N-fucopentaose- III > 0 > BMDB0006696 > Lex-lactose > beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc; Lacto-N-fucopentaose- III; Lewis-X pentasaccharide; LNFP III; O-6-deoxy-alpha-D-galactopyranosyl-(1->3)-O-[beta-D-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-Glucose; O-6-deoxy-alpha-delta-galactopyranosyl-(1->3)-O-[beta-delta-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)- D-Glucose $$$$