Mrv1652310011601242D 92 95 0 0 1 0 999 V2000 9.1465 4.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0441 11.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8011 6.3717 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 6.9641 4.1824 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 5.2816 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 8.3713 3.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2191 11.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6578 5.5592 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 6.3321 4.7127 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 5.6941 6.9020 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 7.8826 5.2770 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 -1.7309 6.9020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4753 5.5252 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 6.5191 6.9020 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 0.7441 8.3309 0.0000 C 0 0 2 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 -0.9059 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 7.2506 5.8073 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 6.9316 7.6164 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 0.3316 7.6164 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 8.8011 7.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1691 6.9020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7393 4.4646 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 6.8208 3.3699 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 5.6941 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 8.2280 3.1218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8066 11.9033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2898 5.0289 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 5.5568 4.4305 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 -2.1434 7.6164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8433 6.0555 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 6.9316 6.1875 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 0.3316 9.0454 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 9.5763 7.1501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6578 8.2447 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 5.2816 7.6164 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 1.9816 9.0454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3938 6.6198 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 8.5146 4.7467 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 7.1073 4.9949 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 6.1066 7.6164 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 8.0258 6.0895 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 -1.3184 6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3645 6.3427 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 7.2890 7.1984 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 1.1566 9.0454 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 -1.3184 7.6164 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 6.4537 6.0209 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 6.2171 7.2039 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 -0.0809 8.3309 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 10 1 1 4 0 0 0 11 2 1 4 0 0 0 12 3 1 0 0 0 0 13 4 1 0 0 0 0 14 5 1 0 0 0 0 15 6 1 0 0 0 0 16 7 1 1 0 0 0 17 8 1 6 0 0 0 18 9 1 1 0 0 0 19 12 1 0 0 0 0 21 13 1 0 0 0 0 22 14 1 0 0 0 0 23 16 1 0 0 0 0 24 17 1 0 0 0 0 25 20 1 0 0 0 0 28 15 1 0 0 0 0 28 21 1 0 0 0 0 29 18 1 0 0 0 0 29 25 1 0 0 0 0 30 19 1 0 0 0 0 30 22 1 6 0 0 0 31 23 1 0 0 0 0 31 26 1 0 0 0 0 32 24 1 0 0 0 0 32 27 1 0 0 0 0 33 20 1 0 0 0 0 34 26 1 0 0 0 0 35 27 1 0 0 0 0 37 3 1 0 0 0 0 37 36 1 1 0 0 0 38 10 2 0 0 0 0 19 38 1 6 0 0 0 39 11 2 0 0 0 0 20 39 1 6 0 0 0 40 4 2 0 0 0 0 41 5 1 0 0 0 0 42 6 1 0 0 0 0 43 7 1 0 0 0 0 44 8 1 0 0 0 0 45 9 1 0 0 0 0 46 10 1 0 0 0 0 47 11 1 0 0 0 0 12 48 1 6 0 0 0 13 49 1 6 0 0 0 14 50 1 6 0 0 0 15 51 1 6 0 0 0 21 52 1 6 0 0 0 22 53 1 1 0 0 0 23 54 1 1 0 0 0 24 55 1 1 0 0 0 25 56 1 1 0 0 0 26 57 1 6 0 0 0 27 58 1 6 0 0 0 59 36 2 0 0 0 0 60 36 1 0 0 0 0 61 16 1 0 0 0 0 61 34 1 0 0 0 0 62 17 1 0 0 0 0 62 35 1 0 0 0 0 63 18 1 0 0 0 0 63 33 1 0 0 0 0 28 64 1 6 0 0 0 34 64 1 1 0 0 0 29 65 1 1 0 0 0 35 65 1 1 0 0 0 31 66 1 6 0 0 0 33 66 1 1 0 0 0 67 30 1 0 0 0 0 67 37 1 0 0 0 0 32 68 1 1 0 0 0 37 68 1 6 0 0 0 12 69 1 1 0 0 0 13 70 1 6 0 0 0 14 71 1 6 0 0 0 15 72 1 6 0 0 0 16 73 1 6 0 0 0 17 74 1 6 0 0 0 18 75 1 6 0 0 0 19 76 1 6 0 0 0 20 77 1 1 0 0 0 21 78 1 6 0 0 0 22 79 1 6 0 0 0 23 80 1 6 0 0 0 24 81 1 6 0 0 0 25 82 1 6 0 0 0 26 83 1 1 0 0 0 27 84 1 1 0 0 0 28 85 1 1 0 0 0 29 86 1 1 0 0 0 30 87 1 1 0 0 0 31 88 1 6 0 0 0 32 89 1 1 0 0 0 33 90 1 6 0 0 0 34 91 1 6 0 0 0 35 92 1 6 0 0 0 M END > BMDB0006608 > bmdb > [H][C@@](O)(CO)[C@@]([H])(O)[C@]1([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])(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@]([H])(N=C(C)O)[C@@]2([H])O)[C@]1([H])O)C(O)=O > 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-QMXYSEOOSA-N > C37H62N2O29 > 998.888 > 998.343823984 > 31 > 130 > 94.10576000374442 > 0 > 19 > 0 > 0 > (2S,4S,5R,6R)-2-{[(2S,3R,4R,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}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-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 > -3.02 > -10.308352096411328 > -0.80 > 1 > 4 > -1 > 5.1920333420051366 > 2.8813871293782074 > 1.9695415904500764 > 517.0700000000002 > 207.00150000000016 > 22 > 0 > 1.58e+02 g/l > SLNnT > 0 > BMDB0006608 > LS tetrasaccharide d > 3'-Sialyllacto-N-neotetraose; Neu5Acalpha3Galbeta4GlcNAcbeta3Galbeta4Glc; O-(N-acetyl-alpha-neuraminosyl)-(2->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-(N-acetyl-alpha-neuraminosyl)-(2->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; SLNnT $$$$