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Showing metabocard for Sialyllacto-N-tetraose b (HMDB0006600)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2007-05-25 08:39:55 UTC
Update Date2021-09-14 15:46:06 UTC
HMDB IDHMDB0006600
Secondary Accession Numbers
  • HMDB06600
Metabolite Identification
Common NameSialyllacto-N-tetraose b
DescriptionSialyllacto-N-tetraose b is a sialylated oligosaccharide normally occurring in human breast milk. Sialylated oligosaccharides are important components of glycoproteins and glycolipids and also occur as free oligosaccharides in several body fluids. In human milk, both free and bound sialylated oligosaccharides have potential biological activity and are known to inhibit viral infection. The acidic oligosaccharides of human milk are predominantly sialyloligosaccharides. Pathogens that bind sialic acid-containing glycans on their host mucosal surfaces may be inhibited by human milk sialyloligosaccharides. Sialyl oligosaccharides of human milk/colostrum are generally believed to be of biological significance, for example providing precursors for biosynthesis of brain. The levels of sialyllacto-N-tetraose are higher on day 3 than on day 1. These results are consistent with the view that during the first 3 d of lactation, the concentration of sialyl oligosaccharides in human colostrum change in accordance with the physiological demands of newborn infants. (PMID:9426699 , 2318868 , 10683228 , 1778981 , 17761135 , 17587674 ).
Structure
Data?1582752395
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006600 (Sialyllacto-N-tetraose b)


  Mrv0541 06301311362D          

 68 71  0  0  1  0            999 V2000
   18.0547   -9.7216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5796   -9.7216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1507  -10.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7218   -9.7216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0006600 (Sialyllacto-N-tetraose b)

HMDB0006600
     RDKit          3D
Sialyllacto-N-tetraose b
130133  0  0  0  0  0  0  0  0999 V2000
   -4.2776    1.8199    3.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790    1.2838    3.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4566    0.5730    3.9441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103    1.5969    1.8891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278    1.1398    1.6675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7595    0.2292    0.5190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8382   -1.0860    0.9326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292   -1.7998    0.3102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2735   -3.0179   -0.3306 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1150   -2.8112   -0.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267   -4.2834    0.4484 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2671   -4.4871    1.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890   -3.5883    2.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6549   -4.4345    1.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5578   -3.4405    0.6761 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.7861   -3.9763    0.3118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8016   -2.8845    0.4053 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.9020   -2.9524   -0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8094   -3.9754   -0.4301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4172   -5.3064    0.5271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0404   -5.3089    1.7824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3908   -6.4442    0.4658 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.1181    2.3423    1.6351 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8132    2.5279    2.8315 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565    3.7362    3.3816 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5653    4.6414    3.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105    5.9051    3.4085 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9161    6.9282    2.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728    6.9887    3.3397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660    6.2071    4.8084 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5952    6.3246    5.7106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    5.1008    5.1926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8410    5.1983    6.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230    3.7252    4.8314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8064    2.8003    5.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9839    1.1843    2.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2959    2.8269    2.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6431    1.8264    4.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4843    2.1993    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6533    0.3959   -0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2602   -1.1253   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6525   -3.1809   -1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5039   -3.4273   -1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455   -5.1376   -0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6232   -3.9603    3.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6156   -3.4351   -0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3322   -3.9259   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2891   -1.8622    0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3719   -2.5085    1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4647   -1.9980   -0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9803    2.3292   -8.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0006600 (Sialyllacto-N-tetraose b)


  Mrv0541 06301311362D          

 68 71  0  0  1  0            999 V2000
   18.0547   -9.7216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5796   -9.7216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5777  -12.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8796  -11.1505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4047  -11.1505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8653   -8.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7218   -9.7216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0547   -8.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5942   -8.7052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   19.5942   -7.0551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.0230   -8.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3087   -4.9927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.0230   -6.2301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.0230   -4.5802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7376   -5.8176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8797   -4.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.4520   -7.0551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1652   -7.0551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 26  2  1  1  0  0  0
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 56 68  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0006600

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@@H](O[C@H]3[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@@H]3O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H62N2O29/c1-10(45)38-19-12(47)3-37(36(59)60,68-31(19)22(52)14(49)5-41)61-9-18-25(55)30(66-34-27(57)26(56)23(53)16(7-43)62-34)20(39-11(2)46)33(64-18)67-32-24(54)17(8-44)63-35(28(32)58)65-29(15(50)6-42)21(51)13(48)4-40/h4,12-35,41-44,47-58H,3,5-9H2,1-2H3,(H,38,45)(H,39,46)(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

> <INCHI_KEY>
SFMRPVLZMVJKGZ-JRZQLMJNSA-N

> <FORMULA>
C37H62N2O29

> <MOLECULAR_WEIGHT>
998.8842

> <EXACT_MASS>
998.343824032

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
94.86723120566934

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S,5R,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}-5-acetamido-3-hydroxy-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-3.21

> <JCHEM_LOGP>
-11.571136640333332

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.426707795311287

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8601542114169693

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6887572997661087

> <JCHEM_POLAR_SURFACE_AREA>
510.09000000000015

> <JCHEM_REFRACTIVITY>
205.95810000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,5R,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}-5-acetamido-3-hydroxy-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006600 (Sialyllacto-N-tetraose b)

HMDB0006600
     RDKit          3D
Sialyllacto-N-tetraose b
130133  0  0  0  0  0  0  0  0999 V2000
   -4.2776    1.8199    3.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790    1.2838    3.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4566    0.5730    3.9441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103    1.5969    1.8891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278    1.1398    1.6675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7595    0.2292    0.5190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8382   -1.0860    0.9326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292   -1.7998    0.3102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2735   -3.0179   -0.3306 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1150   -2.8112   -0.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267   -4.2834    0.4484 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2671   -4.4871    1.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890   -3.5883    2.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6549   -4.4345    1.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5578   -3.4405    0.6761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7834   -3.7113    1.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7861   -3.9763    0.3118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8016   -2.8845    0.4053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4154   -2.7681    1.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9020   -2.9524   -0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8094   -3.9754   -0.4301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4172   -5.3064    0.5271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0404   -5.3089    1.7824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3908   -6.4442    0.4658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1090   -7.6373    0.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8241   -6.4542   -0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168   -7.4119   -1.6347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9976   -2.1505    1.2270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8905   -1.1055    1.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525    0.3554   -0.3434 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850    1.7101   -0.6943 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9393    2.0148   -2.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233    1.6677   -2.2797 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6243    2.0662   -3.5727 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6063    3.5666   -3.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8393    4.1120   -4.8204 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503    4.4210   -2.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6620    1.5063   -4.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650    1.5290   -5.9321 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3915    0.7946   -6.7849 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007    0.9140   -5.9791 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2869    1.4930   -7.1502 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771    0.7601   -8.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4509    1.4340   -9.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6543   -0.4949   -8.2570 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4112    1.0322   -4.7639 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8551   -0.3946   -4.3118 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7518   -1.0835   -3.8316 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8524   -0.2516   -3.1851 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9963    0.4486   -3.6098 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3267   -1.6152   -2.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2294   -1.4610   -1.6637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9085    1.6361   -3.6997 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748    2.3806    0.4600 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4825    3.6797    0.1836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1181    2.3423    1.6351 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8132    2.5279    2.8315 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565    3.7362    3.3816 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5653    4.6414    3.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105    5.9051    3.4085 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9161    6.9282    2.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728    6.9887    3.3397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660    6.2071    4.8084 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5952    6.3246    5.7106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    5.1008    5.1926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8410    5.1983    6.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230    3.7252    4.8314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8064    2.8003    5.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9839    1.1843    2.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2959    2.8269    2.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6431    1.8264    4.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4843    2.1993    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914    0.5688    2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533    0.3959   -0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2602   -1.1253   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6525   -3.1809   -1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5039   -3.4273   -1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455   -5.1376   -0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3321   -5.5231    1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045   -4.3828    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232   -3.9603    3.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6156   -3.4351   -0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3322   -3.9259   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2891   -1.8622    0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3719   -2.5085    1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4647   -1.9980   -0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4471   -3.1497   -1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1873   -4.3428   -1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1941   -5.4771   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4303   -4.9826    2.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5961   -6.3433    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0910   -8.2057   -0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2215   -5.6516   -1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6956   -2.2839    2.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8789   -0.6506    0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6821    2.0821   -0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856    3.0328   -2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216    1.3805   -2.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7015    5.1727   -2.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452    2.1525   -4.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996    0.4543   -4.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124    2.5565   -6.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960    0.1532   -6.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4825   -0.1722   -6.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3859    2.5268   -7.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3004    0.8162   -9.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848    1.7740  -10.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9803    2.3292   -8.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4154    1.5221   -5.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2928   -0.9555   -5.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1804   -1.3991   -4.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4232    0.3003   -2.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7337   -0.1561   -3.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5025   -2.2739   -2.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4033    7.9194    2.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0006600 (Sialyllacto-N-tetraose b)

HEADER    PROTEIN                                 30-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-13         0                                  
HETATM    1  O   UNK     0      33.702 -18.147   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      29.082 -18.147   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      34.678 -22.918   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      35.242 -20.814   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      30.622 -20.814   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      27.749 -15.837   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      26.415 -19.687   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      23.747 -18.147   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      23.747 -15.067   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      38.322 -20.814   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      36.012 -19.481   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      25.081 -12.757   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      30.622 -12.812   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      30.622 -15.480   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      30.622 -18.147   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.392 -16.813   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.392 -19.481   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.932 -19.481   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.932 -16.813   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      36.012 -22.148   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      36.012 -25.228   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      34.678 -24.458   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      33.702 -20.814   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      37.346 -24.458   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      37.346 -22.918   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      27.749 -17.377   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.415 -18.147   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      33.345 -25.228   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.081 -17.377   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      25.081 -15.837   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.415 -15.067   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      36.782 -20.814   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      31.392 -14.146   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      26.415 -13.527   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      32.932 -14.146   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      32.011 -24.458   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      33.345 -26.768   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      32.011 -27.538   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0      36.012 -26.768   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0      38.680 -25.228   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      37.346 -27.538   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      37.346 -29.078   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      38.679 -26.768   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      34.679 -27.538   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      34.679 -29.078   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      33.702 -15.480   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      35.242 -15.480   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      37.910 -13.940   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      36.576 -11.630   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      36.576 -17.790   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      40.577 -15.480   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      36.576  -8.550   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      39.243 -13.170   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      41.910 -11.630   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      36.576 -16.250   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      35.242 -13.940   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      37.910 -15.480   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      36.576 -13.170   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      39.243 -16.250   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      37.910 -10.860   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      37.910  -9.320   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      39.243 -11.630   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      39.243  -8.550   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      40.577 -10.860   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      35.242  -9.320   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      40.577  -9.320   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      41.910 -13.170   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      33.908 -13.170   0.000  0.00  0.00           O+0
CONECT    1   18   19                                                       
CONECT    2   15   26                                                       
CONECT    3   20   22                                                       
CONECT    4   20   23                                                       
CONECT    5   17                                                            
CONECT    6   26   31                                                       
CONECT    7   27                                                            
CONECT    8   29                                                            
CONECT    9   30                                                            
CONECT   10   32                                                            
CONECT   11   32                                                            
CONECT   12   34                                                            
CONECT   13   33                                                            
CONECT   14   16   33                                                       
CONECT   15    2   16   17                                                  
CONECT   16   14   15   19                                                  
CONECT   17    5   15   18                                                  
CONECT   18    1   17   23                                                  
CONECT   19    1   16   46                                                  
CONECT   20    3    4   25   32                                             
CONECT   21   22   24   39                                                  
CONECT   22    3   21   28                                                  
CONECT   23    4   18                                                       
CONECT   24   21   25   40                                                  
CONECT   25   20   24                                                       
CONECT   26    2    6   27                                                  
CONECT   27    7   26   29                                                  
CONECT   28   22   36   37                                                  
CONECT   29    8   27   30                                                  
CONECT   30    9   29   31                                                  
CONECT   31    6   30   34                                                  
CONECT   32   10   11   20                                                  
CONECT   33   13   14   35                                                  
CONECT   34   12   31                                                       
CONECT   35   33                                                            
CONECT   36   28                                                            
CONECT   37   28   38   44                                                  
CONECT   38   37                                                            
CONECT   39   21   41                                                       
CONECT   40   24                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   37   45                                                       
CONECT   45   44                                                            
CONECT   46   19   47                                                       
CONECT   47   46   55   56                                                  
CONECT   48   57   58                                                       
CONECT   49   58   60                                                       
CONECT   50   55                                                            
CONECT   51   59                                                            
CONECT   52   61   65                                                       
CONECT   53   62                                                            
CONECT   54   64   67                                                       
CONECT   55   50   47   57                                                  
CONECT   56   47   58   68                                                  
CONECT   57   48   55   59                                                  
CONECT   58   48   49   56                                                  
CONECT   59   51   57                                                       
CONECT   60   49   61   62                                                  
CONECT   61   52   60   63                                                  
CONECT   62   53   60   64                                                  
CONECT   63   61                                                            
CONECT   64   54   62   66                                                  
CONECT   65   52                                                            
CONECT   66   64                                                            
CONECT   67   54                                                            
CONECT   68   56                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  142    0
END
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3D PDB for HMDB0006600 (Sialyllacto-N-tetraose b)

COMPND    HMDB0006600
HETATM    1  C1  UNL     1      -4.278   1.820   3.118  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.879   1.284   3.012  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.457   0.573   3.944  1.00  0.00           O  
HETATM    4  N1  UNL     1      -2.110   1.597   1.889  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.728   1.140   1.668  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.759   0.229   0.519  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.838  -1.086   0.933  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.829  -1.800   0.310  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.274  -3.018  -0.331  1.00  0.00           C  
HETATM   10  O3  UNL     1       0.115  -2.811  -0.518  1.00  0.00           O  
HETATM   11  C7  UNL     1      -1.427  -4.283   0.448  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.267  -4.487   1.424  1.00  0.00           C  
HETATM   13  O4  UNL     1      -0.289  -3.588   2.466  1.00  0.00           O  
HETATM   14  O5  UNL     1      -2.655  -4.435   1.087  1.00  0.00           O  
HETATM   15  C9  UNL     1      -3.558  -3.440   0.676  1.00  0.00           C  
HETATM   16  O6  UNL     1      -4.783  -3.711   1.265  1.00  0.00           O  
HETATM   17  C10 UNL     1      -5.786  -3.976   0.312  1.00  0.00           C  
HETATM   18  C11 UNL     1      -6.802  -2.885   0.405  1.00  0.00           C  
HETATM   19  O7  UNL     1      -7.415  -2.768   1.655  1.00  0.00           O  
HETATM   20  C12 UNL     1      -7.902  -2.952  -0.630  1.00  0.00           C  
HETATM   21  O8  UNL     1      -8.809  -3.975  -0.430  1.00  0.00           O  
HETATM   22  C13 UNL     1      -6.417  -5.306   0.527  1.00  0.00           C  
HETATM   23  O9  UNL     1      -7.040  -5.309   1.782  1.00  0.00           O  
HETATM   24  C14 UNL     1      -5.391  -6.444   0.466  1.00  0.00           C  
HETATM   25  O10 UNL     1      -6.109  -7.637   0.655  1.00  0.00           O  
HETATM   26  C15 UNL     1      -4.824  -6.454  -0.889  1.00  0.00           C  
HETATM   27  O11 UNL     1      -5.017  -7.412  -1.635  1.00  0.00           O  
HETATM   28  C16 UNL     1      -2.998  -2.150   1.227  1.00  0.00           C  
HETATM   29  O12 UNL     1      -3.890  -1.105   1.172  1.00  0.00           O  
HETATM   30  O13 UNL     1       0.352   0.355  -0.343  1.00  0.00           O  
HETATM   31  C17 UNL     1       0.385   1.710  -0.694  1.00  0.00           C  
HETATM   32  C18 UNL     1       0.939   2.015  -2.042  1.00  0.00           C  
HETATM   33  O14 UNL     1       2.223   1.668  -2.280  1.00  0.00           O  
HETATM   34  C19 UNL     1       2.624   2.066  -3.573  1.00  0.00           C  
HETATM   35  C20 UNL     1       2.606   3.567  -3.700  1.00  0.00           C  
HETATM   36  O15 UNL     1       2.839   4.112  -4.820  1.00  0.00           O  
HETATM   37  O16 UNL     1       2.350   4.421  -2.657  1.00  0.00           O  
HETATM   38  C21 UNL     1       1.662   1.506  -4.564  1.00  0.00           C  
HETATM   39  C22 UNL     1       2.265   1.529  -5.932  1.00  0.00           C  
HETATM   40  O17 UNL     1       1.392   0.795  -6.785  1.00  0.00           O  
HETATM   41  C23 UNL     1       3.601   0.914  -5.979  1.00  0.00           C  
HETATM   42  N2  UNL     1       4.287   1.493  -7.150  1.00  0.00           N  
HETATM   43  C24 UNL     1       4.777   0.760  -8.229  1.00  0.00           C  
HETATM   44  C25 UNL     1       5.451   1.434  -9.359  1.00  0.00           C  
HETATM   45  O18 UNL     1       4.654  -0.495  -8.257  1.00  0.00           O  
HETATM   46  C26 UNL     1       4.411   1.032  -4.764  1.00  0.00           C  
HETATM   47  C27 UNL     1       4.855  -0.395  -4.312  1.00  0.00           C  
HETATM   48  O19 UNL     1       3.752  -1.084  -3.832  1.00  0.00           O  
HETATM   49  C28 UNL     1       5.852  -0.252  -3.185  1.00  0.00           C  
HETATM   50  O20 UNL     1       6.996   0.449  -3.610  1.00  0.00           O  
HETATM   51  C29 UNL     1       6.327  -1.615  -2.716  1.00  0.00           C  
HETATM   52  O21 UNL     1       7.229  -1.461  -1.664  1.00  0.00           O  
HETATM   53  O22 UNL     1       3.908   1.636  -3.700  1.00  0.00           O  
HETATM   54  C30 UNL     1       1.075   2.381   0.460  1.00  0.00           C  
HETATM   55  O23 UNL     1       1.483   3.680   0.184  1.00  0.00           O  
HETATM   56  C31 UNL     1       0.118   2.342   1.635  1.00  0.00           C  
HETATM   57  O24 UNL     1       0.813   2.528   2.831  1.00  0.00           O  
HETATM   58  C32 UNL     1       0.456   3.736   3.382  1.00  0.00           C  
HETATM   59  O25 UNL     1       1.565   4.641   3.265  1.00  0.00           O  
HETATM   60  C33 UNL     1       1.010   5.905   3.408  1.00  0.00           C  
HETATM   61  C34 UNL     1       1.916   6.928   2.799  1.00  0.00           C  
HETATM   62  O26 UNL     1       3.173   6.989   3.340  1.00  0.00           O  
HETATM   63  C35 UNL     1       0.566   6.207   4.808  1.00  0.00           C  
HETATM   64  O27 UNL     1       1.595   6.325   5.711  1.00  0.00           O  
HETATM   65  C36 UNL     1      -0.420   5.101   5.193  1.00  0.00           C  
HETATM   66  O28 UNL     1      -0.841   5.198   6.495  1.00  0.00           O  
HETATM   67  C37 UNL     1       0.123   3.725   4.831  1.00  0.00           C  
HETATM   68  O29 UNL     1      -0.806   2.800   5.232  1.00  0.00           O  
HETATM   69  H1  UNL     1      -4.984   1.184   2.532  1.00  0.00           H  
HETATM   70  H2  UNL     1      -4.296   2.827   2.657  1.00  0.00           H  
HETATM   71  H3  UNL     1      -4.643   1.826   4.152  1.00  0.00           H  
HETATM   72  H4  UNL     1      -2.484   2.199   1.109  1.00  0.00           H  
HETATM   73  H5  UNL     1      -0.491   0.569   2.618  1.00  0.00           H  
HETATM   74  H6  UNL     1      -1.653   0.396  -0.154  1.00  0.00           H  
HETATM   75  H7  UNL     1      -2.260  -1.125  -0.485  1.00  0.00           H  
HETATM   76  H8  UNL     1      -1.652  -3.181  -1.381  1.00  0.00           H  
HETATM   77  H9  UNL     1       0.504  -3.427  -1.166  1.00  0.00           H  
HETATM   78  H10 UNL     1      -1.345  -5.138  -0.283  1.00  0.00           H  
HETATM   79  H11 UNL     1      -0.332  -5.523   1.852  1.00  0.00           H  
HETATM   80  H12 UNL     1       0.705  -4.383   0.904  1.00  0.00           H  
HETATM   81  H13 UNL     1      -0.623  -3.960   3.325  1.00  0.00           H  
HETATM   82  H14 UNL     1      -3.616  -3.435  -0.434  1.00  0.00           H  
HETATM   83  H15 UNL     1      -5.332  -3.926  -0.704  1.00  0.00           H  
HETATM   84  H16 UNL     1      -6.289  -1.862   0.288  1.00  0.00           H  
HETATM   85  H17 UNL     1      -8.372  -2.508   1.558  1.00  0.00           H  
HETATM   86  H18 UNL     1      -8.465  -1.998  -0.674  1.00  0.00           H  
HETATM   87  H19 UNL     1      -7.447  -3.150  -1.645  1.00  0.00           H  
HETATM   88  H20 UNL     1      -9.187  -4.343  -1.252  1.00  0.00           H  
HETATM   89  H21 UNL     1      -7.194  -5.477  -0.233  1.00  0.00           H  
HETATM   90  H22 UNL     1      -6.430  -4.983   2.467  1.00  0.00           H  
HETATM   91  H23 UNL     1      -4.596  -6.343   1.210  1.00  0.00           H  
HETATM   92  H24 UNL     1      -6.091  -8.206  -0.139  1.00  0.00           H  
HETATM   93  H25 UNL     1      -4.221  -5.652  -1.314  1.00  0.00           H  
HETATM   94  H26 UNL     1      -2.696  -2.284   2.277  1.00  0.00           H  
HETATM   95  H27 UNL     1      -3.879  -0.651   0.305  1.00  0.00           H  
HETATM   96  H28 UNL     1      -0.682   2.082  -0.677  1.00  0.00           H  
HETATM   97  H29 UNL     1       0.686   3.033  -2.319  1.00  0.00           H  
HETATM   98  H30 UNL     1       0.322   1.380  -2.788  1.00  0.00           H  
HETATM   99  H31 UNL     1       1.702   5.173  -2.666  1.00  0.00           H  
HETATM  100  H32 UNL     1       0.745   2.152  -4.557  1.00  0.00           H  
HETATM  101  H33 UNL     1       1.400   0.454  -4.332  1.00  0.00           H  
HETATM  102  H34 UNL     1       2.312   2.556  -6.371  1.00  0.00           H  
HETATM  103  H35 UNL     1       0.896   0.153  -6.224  1.00  0.00           H  
HETATM  104  H36 UNL     1       3.482  -0.172  -6.268  1.00  0.00           H  
HETATM  105  H37 UNL     1       4.386   2.527  -7.129  1.00  0.00           H  
HETATM  106  H38 UNL     1       6.300   0.816  -9.764  1.00  0.00           H  
HETATM  107  H39 UNL     1       4.785   1.774 -10.160  1.00  0.00           H  
HETATM  108  H40 UNL     1       5.980   2.329  -8.918  1.00  0.00           H  
HETATM  109  H41 UNL     1       5.415   1.522  -5.087  1.00  0.00           H  
HETATM  110  H42 UNL     1       5.293  -0.956  -5.133  1.00  0.00           H  
HETATM  111  H43 UNL     1       3.180  -1.399  -4.582  1.00  0.00           H  
HETATM  112  H44 UNL     1       5.423   0.300  -2.335  1.00  0.00           H  
HETATM  113  H45 UNL     1       7.734  -0.156  -3.821  1.00  0.00           H  
HETATM  114  H46 UNL     1       5.502  -2.274  -2.434  1.00  0.00           H  
HETATM  115  H47 UNL     1       6.893  -2.119  -3.542  1.00  0.00           H  
HETATM  116  H48 UNL     1       6.854  -0.765  -1.056  1.00  0.00           H  
HETATM  117  H49 UNL     1       1.954   1.727   0.749  1.00  0.00           H  
HETATM  118  H50 UNL     1       2.420   3.763   0.513  1.00  0.00           H  
HETATM  119  H51 UNL     1      -0.534   3.254   1.496  1.00  0.00           H  
HETATM  120  H52 UNL     1      -0.334   4.257   2.808  1.00  0.00           H  
HETATM  121  H53 UNL     1       0.069   5.880   2.789  1.00  0.00           H  
HETATM  122  H54 UNL     1       2.023   6.650   1.709  1.00  0.00           H  
HETATM  123  H55 UNL     1       1.403   7.919   2.769  1.00  0.00           H  
HETATM  124  H56 UNL     1       3.869   6.950   2.636  1.00  0.00           H  
HETATM  125  H57 UNL     1      -0.011   7.138   4.818  1.00  0.00           H  
HETATM  126  H58 UNL     1       2.247   5.603   5.721  1.00  0.00           H  
HETATM  127  H59 UNL     1      -1.312   5.274   4.538  1.00  0.00           H  
HETATM  128  H60 UNL     1      -0.142   5.545   7.103  1.00  0.00           H  
HETATM  129  H61 UNL     1       1.076   3.632   5.429  1.00  0.00           H  
HETATM  130  H62 UNL     1      -1.211   2.981   6.101  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3    3    4
CONECT    4    5   72
CONECT    5    6   56   73
CONECT    6    7   30   74
CONECT    7    8
CONECT    8    9   28   75
CONECT    9   10   11   76
CONECT   10   77
CONECT   11   12   14   78
CONECT   12   13   79   80
CONECT   13   81
CONECT   14   15
CONECT   15   16   28   82
CONECT   16   17
CONECT   17   18   22   83
CONECT   18   19   20   84
CONECT   19   85
CONECT   20   21   86   87
CONECT   21   88
CONECT   22   23   24   89
CONECT   23   90
CONECT   24   25   26   91
CONECT   25   92
CONECT   26   27   27   93
CONECT   28   29   94
CONECT   29   95
CONECT   30   31
CONECT   31   32   54   96
CONECT   32   33   97   98
CONECT   33   34
CONECT   34   35   38   53
CONECT   35   36   36   37
CONECT   37   99
CONECT   38   39  100  101
CONECT   39   40   41  102
CONECT   40  103
CONECT   41   42   46  104
CONECT   42   43  105
CONECT   43   44   45   45
CONECT   44  106  107  108
CONECT   46   47   53  109
CONECT   47   48   49  110
CONECT   48  111
CONECT   49   50   51  112
CONECT   50  113
CONECT   51   52  114  115
CONECT   52  116
CONECT   54   55   56  117
CONECT   55  118
CONECT   56   57  119
CONECT   57   58
CONECT   58   59   67  120
CONECT   59   60
CONECT   60   61   63  121
CONECT   61   62  122  123
CONECT   62  124
CONECT   63   64   65  125
CONECT   64  126
CONECT   65   66   67  127
CONECT   66  128
CONECT   67   68  129
CONECT   68  130
END
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SMILES for HMDB0006600 (Sialyllacto-N-tetraose b)

CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@@H](O[C@H]3[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@@H]3O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
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INCHI for HMDB0006600 (Sialyllacto-N-tetraose b)

InChI=1S/C37H62N2O29/c1-10(45)38-19-12(47)3-37(36(59)60,68-31(19)22(52)14(49)5-41)61-9-18-25(55)30(66-34-27(57)26(56)23(53)16(7-43)62-34)20(39-11(2)46)33(64-18)67-32-24(54)17(8-44)63-35(28(32)58)65-29(15(50)6-42)21(51)13(48)4-40/h4,12-35,41-44,47-58H,3,5-9H2,1-2H3,(H,38,45)(H,39,46)(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
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
LS-Tetrasaccharide bHMDB
LSTBHMDB
O-(N-Acetyl-alpha-neuraminosyl)-(2->6)-O-[beta-D-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-glucoseHMDB
O-(N-Acetyl-alpha-neuraminosyl)-(2->6)-O-[beta-delta-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)- D-glucoseHMDB
(2R,4S,5R,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}-3-hydroxy-5-[(1-hydroxyethylidene)amino]-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylateGenerator, HMDB
Chemical FormulaC37H62N2O29
Average Molecular Weight998.8842
Monoisotopic Molecular Weight998.343824032
IUPAC Name(2R,4S,5R,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}-5-acetamido-3-hydroxy-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Traditional Name(2R,4S,5R,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}-5-acetamido-3-hydroxy-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CAS Registry Number64003-54-9
SMILES
CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@@H](O[C@H]3[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@@H]3O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
InChI Identifier
InChI=1S/C37H62N2O29/c1-10(45)38-19-12(47)3-37(36(59)60,68-31(19)22(52)14(49)5-41)61-9-18-25(55)30(66-34-27(57)26(56)23(53)16(7-43)62-34)20(39-11(2)46)33(64-18)67-32-24(54)17(8-44)63-35(28(32)58)65-29(15(50)6-42)21(51)13(48)4-40/h4,12-35,41-44,47-58H,3,5-9H2,1-2H3,(H,38,45)(H,39,46)(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
InChI KeySFMRPVLZMVJKGZ-JRZQLMJNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acylneuraminic acids. These are neuraminic acids carrying an N-acyl substituent.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentN-acylneuraminic acids
Alternative Parents
Substituents
  • Oligosaccharide
  • N-acylneuraminic acid
  • Neuraminic acid
  • Fatty acyl glycoside
  • N-acyl-alpha-hexosamine
  • C-glucuronide
  • Alkyl glycoside
  • C-glycosyl compound
  • Glycosyl compound
  • O-glycosyl compound
  • Ketal
  • Beta-hydroxy aldehyde
  • Fatty acyl
  • Pyran
  • Oxane
  • Acetamide
  • Alpha-hydroxyaldehyde
  • Carboxamide group
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Polyol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Acetal
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Organonitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Primary alcohol
  • Aldehyde
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility74.1 g/LALOGPS
logP-3.2ALOGPS
logP-12ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)2.86ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count29ChemAxon
Hydrogen Donor Count19ChemAxon
Polar Surface Area510.09 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity205.96 m³·mol⁻¹ChemAxon
Polarizability94.87 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+286.10830932474
DeepCCS[M-H]-284.43930932474
DeepCCS[M-2H]-318.70630932474
DeepCCS[M+Na]+292.26530932474
AllCCS[M+H]+279.532859911
AllCCS[M+H-H2O]+280.132859911
AllCCS[M+NH4]+278.932859911
AllCCS[M+Na]+278.732859911
AllCCS[M-H]-321.532859911
AllCCS[M+Na-2H]-326.532859911
AllCCS[M+HCOO]-332.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.2.65 minutes32390414
Predicted by Siyang on May 30, 202215.1409 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20228.69 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid685.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1114.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid272.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid33.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid240.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid118.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid480.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid408.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1189.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid912.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid147.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1500.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid364.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid566.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate717.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA729.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water913.5 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyllacto-N-tetraose b 10V, Positive-QTOFsplash10-01q9-0400000049-979d3487e4d8a30e01d22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyllacto-N-tetraose b 20V, Positive-QTOFsplash10-02al-3902043144-b611e89ecda7f2d45a722017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyllacto-N-tetraose b 40V, Positive-QTOFsplash10-03e9-9810021235-acda66faf61a04af29962017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyllacto-N-tetraose b 10V, Negative-QTOFsplash10-05du-3512000019-3cacea2d1164023fdb242017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyllacto-N-tetraose b 20V, Negative-QTOFsplash10-004r-9722102416-1c718ef0cd4363f278ef2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyllacto-N-tetraose b 40V, Negative-QTOFsplash10-0bvi-9844200000-b65a193acf80f49912ec2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyllacto-N-tetraose b 10V, Negative-QTOFsplash10-0002-2110000039-b22e912717f2a6ee6bb72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyllacto-N-tetraose b 20V, Negative-QTOFsplash10-056s-2000000079-df7f949675ad1796045d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyllacto-N-tetraose b 40V, Negative-QTOFsplash10-0a4i-9000000000-7a551737a6f4c88aacc42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyllacto-N-tetraose b 10V, Positive-QTOFsplash10-03yi-1200001059-07705dd1c1c9266ac0cd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyllacto-N-tetraose b 20V, Positive-QTOFsplash10-01ot-8500000559-f95c2c86578ee498ef152021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyllacto-N-tetraose b 40V, Positive-QTOFsplash10-01ot-7900010153-f7e3d9eab50b4258d80c2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Breast Milk
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
Breast MilkDetected and Quantified125.3958078+/-8.5199242 uMAdult (>18 years old)FemaleNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Not Specified
Premature neonates		 details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023994
KNApSAcK IDNot Available
Chemspider ID30776582
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53477864
PDB IDNot Available
ChEBI ID88450
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceYamashita, Katsuko; Tachibana, Yoko; Kobata, Akira. Oligosaccharides of human milk: structures of three lacto-N-hexaose derivatives with H-haptenic structure. Archives of Biochemistry and Biophysics (1977), 182(2), 546-55.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Asakuma S, Akahori M, Kimura K, Watanabe Y, Nakamura T, Tsunemi M, Arai I, Sanai Y, Urashima T: Sialyl oligosaccharides of human colostrum: changes in concentration during the first three days of lactation. Biosci Biotechnol Biochem. 2007 Jun;71(6):1447-51. [PubMed:17587674 ]
  2. Shen Z, Warren CD, Newburg DS: High-performance capillary electrophoresis of sialylated oligosaccharides of human milk. Anal Biochem. 2000 Mar 1;279(1):37-45. [PubMed:10683228 ]
  3. Ravindranath MH, Kelley MC, Jones RC, Amiri AA, Bauer PM, Morton DL: Ratio of IgG:IgM antibodies to sialyl Lewis(x) and GM3 correlates with tumor growth after immunization with melanoma-cell vaccine with different adjuvants in mice. Int J Cancer. 1998 Jan 5;75(1):117-24. [PubMed:9426699 ]
  4. Kitagawa H, Nakada H, Numata Y, Kurosaka A, Fukui S, Funakoshi I, Kawasaki T, Shimada I, Inagaki F, Yamashina I: Occurrence of tetra- and pentasaccharides with the sialyl-Le(a) structure in human milk. J Biol Chem. 1990 Mar 25;265(9):4859-62. [PubMed:2318868 ]
  5. Kitagawa H, Takaoka M, Nakada H, Fukui S, Funakoshi I, Kawasaki T, Tate S, Inagaki F, Yamashina I: Isolation and structural studies of human milk oligosaccharides that are reactive with a monoclonal antibody MSW 113. J Biochem. 1991 Oct;110(4):598-604. [PubMed:1778981 ]
  6. Bao Y, Zhu L, Newburg DS: Simultaneous quantification of sialyloligosaccharides from human milk by capillary electrophoresis. Anal Biochem. 2007 Nov 15;370(2):206-14. Epub 2007 Jul 7. [PubMed:17761135 ]