Mrv1652310011601242D 107111 0 0 1 0 999 V2000 5.2816 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2071 16.2359 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 3.9008 14.8591 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 1.0864 14.3629 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 1.9816 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9816 11.9033 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 5.6941 6.9020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5751 15.7056 0.0000 C 0 0 0 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 3.1256 15.1413 0.0000 C 0 0 1 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 1.2296 13.5504 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4934 6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5691 6.9020 0.0000 C 0 0 2 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 4.0441 8.3309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4936 14.6110 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2191 9.7599 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 -1.7309 6.9020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0049 13.2682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9816 7.6164 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 6.9316 7.6164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5191 8.3309 0.0000 C 0 0 1 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 4.4566 11.9033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9059 6.9020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4566 9.0454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6369 13.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0441 9.7599 0.0000 C 0 0 1 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 4.0441 12.6177 0.0000 C 0 0 2 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 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 4.0441 11.1888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8193 14.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0441 14.0467 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7183 14.8932 0.0000 N 0 0 0 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 6.9020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3111 14.6450 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 1.5691 5.4730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5691 12.6177 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 0.7998 15.9878 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 2.9823 15.9538 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 0.5976 13.0201 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 6.9316 6.1875 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 2.1481 12.4558 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 2.8066 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 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 5.2816 11.9033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9626 15.1413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4513 13.7985 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 11.1888 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 3.4121 13.5164 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 6.1066 6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 15.4235 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 1.8616 14.0807 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 2.3941 6.9020 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 4.8691 8.3309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 14.3288 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 7.3441 6.9020 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 2.6575 12.7635 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 3.8608 13.1362 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 6.1066 7.6164 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 4.8691 12.6177 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 2.4233 13.0017 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 3.3296 12.2052 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 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 4.8691 11.1888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 6 0 0 0 12 2 1 4 0 0 0 13 3 1 4 0 0 0 14 4 1 0 0 0 0 15 5 1 0 0 0 0 16 6 1 0 0 0 0 17 7 1 0 0 0 0 18 8 1 1 0 0 0 19 9 1 1 0 0 0 20 10 1 1 0 0 0 21 14 1 0 0 0 0 23 11 1 0 0 0 0 24 15 1 0 0 0 0 25 16 1 0 0 0 0 26 18 1 0 0 0 0 27 19 1 0 0 0 0 28 23 1 0 0 0 0 29 28 1 0 0 0 0 32 17 1 0 0 0 0 32 24 1 0 0 0 0 33 20 1 0 0 0 0 34 21 1 0 0 0 0 34 25 1 0 0 0 0 35 22 1 0 0 0 0 35 33 1 0 0 0 0 36 26 1 0 0 0 0 36 30 1 0 0 0 0 37 27 1 0 0 0 0 37 31 1 0 0 0 0 38 22 1 0 0 0 0 39 29 1 0 0 0 0 40 30 1 0 0 0 0 41 31 1 0 0 0 0 43 4 1 0 0 0 0 43 42 1 6 0 0 0 44 12 2 0 0 0 0 21 44 1 1 0 0 0 45 13 2 0 0 0 0 22 45 1 6 0 0 0 46 5 2 0 0 0 0 47 6 1 0 0 0 0 48 7 1 0 0 0 0 49 8 1 0 0 0 0 50 9 1 0 0 0 0 51 10 1 0 0 0 0 52 12 1 0 0 0 0 53 13 1 0 0 0 0 14 54 1 1 0 0 0 15 55 1 6 0 0 0 16 56 1 1 0 0 0 17 57 1 6 0 0 0 23 58 1 6 0 0 0 24 59 1 6 0 0 0 25 60 1 6 0 0 0 26 61 1 1 0 0 0 27 62 1 6 0 0 0 28 63 1 6 0 0 0 29 64 1 6 0 0 0 30 65 1 6 0 0 0 31 66 1 1 0 0 0 67 42 2 0 0 0 0 68 42 1 0 0 0 0 69 11 1 0 0 0 0 69 39 1 0 0 0 0 70 18 1 0 0 0 0 70 40 1 0 0 0 0 71 19 1 0 0 0 0 71 41 1 0 0 0 0 72 20 1 0 0 0 0 72 38 1 0 0 0 0 32 73 1 6 0 0 0 40 73 1 1 0 0 0 33 74 1 6 0 0 0 39 74 1 1 0 0 0 35 75 1 1 0 0 0 41 75 1 6 0 0 0 36 76 1 6 0 0 0 38 76 1 1 0 0 0 77 34 1 0 0 0 0 77 43 1 0 0 0 0 37 78 1 6 0 0 0 43 78 1 1 0 0 0 11 79 1 1 0 0 0 14 80 1 6 0 0 0 15 81 1 6 0 0 0 16 82 1 1 0 0 0 17 83 1 6 0 0 0 18 84 1 6 0 0 0 19 85 1 1 0 0 0 20 86 1 6 0 0 0 21 87 1 1 0 0 0 22 88 1 1 0 0 0 23 89 1 1 0 0 0 24 90 1 6 0 0 0 25 91 1 1 0 0 0 26 92 1 6 0 0 0 27 93 1 1 0 0 0 28 94 1 1 0 0 0 29 95 1 6 0 0 0 30 96 1 1 0 0 0 31 97 1 6 0 0 0 32 98 1 1 0 0 0 33 99 1 1 0 0 0 100 34 1 0 0 0 0 35101 1 1 0 0 0 36102 1 6 0 0 0 37103 1 6 0 0 0 38104 1 6 0 0 0 39105 1 6 0 0 0 40106 1 6 0 0 0 41107 1 1 0 0 0 M END > BMDB0006605 > bmdb > [H][C@@](O)(CO)[C@@]([H])(O)C1([H])O[C@@](C[C@]([H])(O)[C@@]1([H])N=C(C)O)(O[C@]1([H])[C@@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(O[C@]2([H])[C@]([H])(O[C@]3([H])O[C@@]([H])(C)[C@@]([H])(O)[C@@]([H])(O)[C@]3([H])O)[C@@]([H])(CO)O[C@@]([H])(O[C@@]3([H])[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@]3([H])O)[C@]2([H])N=C(C)O)[C@]1([H])O)C(O)=O > InChI=1S/C43H72N2O33/c1-11-23(58)28(63)29(64)39(69-11)74-33-20(10-51)72-38(76-36-26(61)18(8-49)70-40(30(36)65)73-32(17(57)7-48)24(59)15(55)5-46)22(45-13(3)53)35(33)75-41-31(66)37(27(62)19(9-50)71-41)78-43(42(67)68)4-14(54)21(44-12(2)52)34(77-43)25(60)16(56)6-47/h5,11,14-41,47-51,54-66H,4,6-10H2,1-3H3,(H,44,52)(H,45,53)(H,67,68)/t11-,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-,43-/m0/s1 > DBXMZPZIFJCVQO-HSBOVWGUSA-N > C43H72N2O33 > 1145.03 > 1144.401732786 > 35 > 150 > 107.72382724844603 > 0 > 21 > 0 > 0 > (2S,4S,5R)-2-{[(2R,3R,4R,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(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}-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > -2.58 > -11.031106456320487 > -0.71 > 1 > 5 > -1 > 5.163462405012198 > 2.88970651351465 > 1.970730327052527 > 575.9900000000002 > 237.8711000000002 > 24 > 0 > 2.25e+02 g/l > sialyl lea penta > 0 > BMDB0006605 > Sialyl Lewisa penta > O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-alpha-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-Glucose; O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-alpha-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)- D-Glucose $$$$