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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:19:12 UTC

Update Date

2021-09-26 23:07:56 UTC

HMDB ID

HMDB0254135

Secondary Accession Numbers

None

Metabolite Identification

Common Name

beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc

Description

This compound has been identified in human blood as reported by (PMID: 31557052 ). Beta-d-gal-(1->4)-beta-d-glcnac-(1->3)-beta-d-gal-(1->4)-d-glc is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652305221920152D          

 48 51  0  0  0  0            999 V2000
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 48 22  1  0  0  0  0
 48 24  1  0  0  0  0
M  END

HMDB0254135
     RDKit          3D
beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc
 93 96  0  0  0  0  0  0  0  0999 V2000
   -1.7845   -5.5188   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652305221920152D          

 48 51  0  0  0  0            999 V2000
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   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 12  7  1  0  0  0  0
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 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27  6  2  0  0  0  0
 27 11  1  4  0  0  0
 28  2  1  0  0  0  0
 29  3  1  0  0  0  0
 30  4  1  0  0  0  0
 31  5  1  0  0  0  0
 32  6  1  0  0  0  0
 33 12  1  0  0  0  0
 34 13  1  0  0  0  0
 35 14  1  0  0  0  0
 36 15  1  0  0  0  0
 37 16  1  0  0  0  0
 38 17  1  0  0  0  0
 39 18  1  0  0  0  0
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 41 23  1  0  0  0  0
 42  9  1  0  0  0  0
 42 23  1  0  0  0  0
 43  7  1  0  0  0  0
 43 25  1  0  0  0  0
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 45 24  1  0  0  0  0
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 47 21  1  0  0  0  0
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 48 22  1  0  0  0  0
 48 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254135

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)=NC1C(O)C(OC2OC(CO)C(O)C(O)C2O)C(CO)OC1OC1C(O)C(CO)OC(OC2C(CO)OC(O)C(O)C2O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H45NO21/c1-6(32)27-11-14(35)20(46-25-18(39)15(36)12(33)7(2-28)43-25)10(5-31)45-24(11)48-22-13(34)8(3-29)44-26(19(22)40)47-21-9(4-30)42-23(41)17(38)16(21)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)

> <INCHI_KEY>
IEQCXFNWPAHHQR-UHFFFAOYSA-N

> <FORMULA>
C26H45NO21

> <MOLECULAR_WEIGHT>
707.6296

> <EXACT_MASS>
707.248407507

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
66.56938382897673

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)ethanimidic acid

> <ALOGPS_LOGP>
-2.62

> <JCHEM_LOGP>
-7.7134772216666665

> <ALOGPS_LOGS>
-0.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.221577003468491

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.455191284772179

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6552335482736

> <JCHEM_POLAR_SURFACE_AREA>
360.1900000000001

> <JCHEM_REFRACTIVITY>
144.78629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.31e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254135
     RDKit          3D
beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc
 93 96  0  0  0  0  0  0  0  0999 V2000
   -1.7845   -5.5188   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2112   -4.2780    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0996   -4.2614    0.9386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362   -3.2392    0.6058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905   -1.9554    1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194   -1.1818    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131   -1.7857    0.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108   -1.0674    0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500   -1.8592    1.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386   -1.7524    2.7390 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398   -1.2113    2.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526   -2.2209    1.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1721    1.0063   -0.5517 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4104    1.1431   -1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2061    2.1728   -0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2195    1.4256    0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1040    0.7817   -0.4395 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9196    3.0508   -1.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2480    3.5305   -2.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893    4.0331   -2.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1460    2.3469   -3.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3936    1.7300   -3.3037 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343    1.4093   -2.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0187    0.2212   -3.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653   -0.9758   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -0.4254   -1.7200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665   -1.1741   -1.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708   -0.5621   -1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924   -1.4579   -2.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4457   -0.9730   -2.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1792   -0.3045    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5650   -0.4069   -0.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1993    0.8075    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9084    1.3053   -0.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1363    2.6673   -0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2582    3.0868   -1.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5309    4.4589   -1.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5124    2.9793    0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5421    3.9340    0.6517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0865    1.7497    1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2969    2.0611    2.6938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1961    0.5554    1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9628   -0.5460    0.8758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8155   -1.0834    1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8589   -1.9392    1.6960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5734   -5.9716    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1797   -5.3407   -1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4528   -2.9030    1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917   -2.3353    3.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205   -0.9473    3.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -1.8822    2.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8932   -2.5938    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6397   -3.2306    3.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577   -0.8520   -0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8966    0.1270   -1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5330    2.7502    0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7968    2.1454    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7062    0.7445    1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1105   -0.2012   -0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    4.3243   -2.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    4.2628   -1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7853    2.6250   -4.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    2.3724   -3.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1531    1.9649   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5305    0.3224   -4.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347   -2.0494   -0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6528   -0.8846   -2.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903    0.3628   -1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6402   -1.5084   -3.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204   -2.5075   -1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0840   -1.7325   -2.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9989    0.7821    0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2417    3.2712   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1802    2.4935   -1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9212    2.9540   -2.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2953    4.7144   -2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6783    3.4341    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9020    4.1327    1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0675    1.5570    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6186    0.3588    2.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5386   -1.3466    1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6628   -0.3956    2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0702   -1.8601    2.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
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  6  7  1  0
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 26 27  1  0
 15 28  1  0
 28 29  1  0
  6 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 34 47  1  0
 47 48  1  0
 47  5  1  0
 28  8  1  0
 45 36  1  0
 26 17  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  3 52  1  0
  5 53  1  0
  6 54  1  0
  8 55  1  0
  9 56  1  0
 10 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  0
 15 62  1  0
 17 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 20 67  1  0
 22 68  1  0
 23 69  1  0
 24 70  1  0
 25 71  1  0
 26 72  1  0
 27 73  1  0
 28 74  1  0
 29 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  0
 34 80  1  0
 36 81  1  0
 38 82  1  0
 39 83  1  0
 39 84  1  0
 40 85  1  0
 41 86  1  0
 42 87  1  0
 43 88  1  0
 44 89  1  0
 45 90  1  0
 46 91  1  0
 47 92  1  0
 48 93  1  0
M  END

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       1.334 -11.550   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    7   28                                                       
CONECT    3    8   29                                                       
CONECT    4    9   30                                                       
CONECT    5   10   31                                                       
CONECT    6    1   27   32                                                  
CONECT    7    2   12   43                                                  
CONECT    8    3   13   44                                                  
CONECT    9    4   21   42                                                  
CONECT   10    5   20   45                                                  
CONECT   11   14   24   27                                                  
CONECT   12    7   15   33                                                  
CONECT   13    8   22   34                                                  
CONECT   14   11   20   35                                                  
CONECT   15   12   18   36                                                  
CONECT   16   17   21   37                                                  
CONECT   17   16   23   38                                                  
CONECT   18   15   25   39                                                  
CONECT   19   22   26   40                                                  
CONECT   20   10   14   46                                                  
CONECT   21    9   16   47                                                  
CONECT   22   13   19   48                                                  
CONECT   23   17   41   42                                                  
CONECT   24   11   45   48                                                  
CONECT   25   18   43   46                                                  
CONECT   26   19   44   47                                                  
CONECT   27    6   11                                                       
CONECT   28    2                                                            
CONECT   29    3                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    6                                                            
CONECT   33   12                                                            
CONECT   34   13                                                            
CONECT   35   14                                                            
CONECT   36   15                                                            
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   18                                                            
CONECT   40   19                                                            
CONECT   41   23                                                            
CONECT   42    9   23                                                       
CONECT   43    7   25                                                       
CONECT   44    8   26                                                       
CONECT   45   10   24                                                       
CONECT   46   20   25                                                       
CONECT   47   21   26                                                       
CONECT   48   22   24                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

COMPND    HMDB0254135
HETATM    1  C1  UNL     1      -1.784  -5.519  -0.055  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.211  -4.278   0.514  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.100  -4.261   0.939  1.00  0.00           O  
HETATM    4  N1  UNL     1      -1.936  -3.239   0.606  1.00  0.00           N  
HETATM    5  C3  UNL     1      -1.590  -1.955   1.115  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.619  -1.182   0.258  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.613  -1.786   0.146  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.711  -1.067   0.533  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.350  -1.859   1.661  1.00  0.00           C  
HETATM   10  O3  UNL     1       1.439  -1.752   2.739  1.00  0.00           O  
HETATM   11  C7  UNL     1       3.640  -1.211   2.050  1.00  0.00           C  
HETATM   12  C8  UNL     1       4.753  -2.221   1.903  1.00  0.00           C  
HETATM   13  O4  UNL     1       4.343  -3.340   2.665  1.00  0.00           O  
HETATM   14  O5  UNL     1       3.848  -0.036   1.379  1.00  0.00           O  
HETATM   15  C9  UNL     1       3.960  -0.236  -0.019  1.00  0.00           C  
HETATM   16  O6  UNL     1       4.172   1.006  -0.552  1.00  0.00           O  
HETATM   17  C10 UNL     1       5.410   1.143  -1.204  1.00  0.00           C  
HETATM   18  C11 UNL     1       6.206   2.173  -0.467  1.00  0.00           C  
HETATM   19  C12 UNL     1       7.219   1.426   0.412  1.00  0.00           C  
HETATM   20  O7  UNL     1       8.104   0.782  -0.440  1.00  0.00           O  
HETATM   21  O8  UNL     1       6.920   3.051  -1.220  1.00  0.00           O  
HETATM   22  C13 UNL     1       6.248   3.530  -2.338  1.00  0.00           C  
HETATM   23  O9  UNL     1       4.989   4.033  -2.002  1.00  0.00           O  
HETATM   24  C14 UNL     1       6.146   2.347  -3.286  1.00  0.00           C  
HETATM   25  O10 UNL     1       7.394   1.730  -3.304  1.00  0.00           O  
HETATM   26  C15 UNL     1       5.134   1.409  -2.636  1.00  0.00           C  
HETATM   27  O11 UNL     1       5.019   0.221  -3.356  1.00  0.00           O  
HETATM   28  C16 UNL     1       2.765  -0.976  -0.570  1.00  0.00           C  
HETATM   29  O12 UNL     1       2.262  -0.425  -1.720  1.00  0.00           O  
HETATM   30  O13 UNL     1      -1.166  -1.174  -1.020  1.00  0.00           O  
HETATM   31  C17 UNL     1      -2.371  -0.562  -1.167  1.00  0.00           C  
HETATM   32  C18 UNL     1      -3.192  -1.458  -2.104  1.00  0.00           C  
HETATM   33  O14 UNL     1      -4.446  -0.973  -2.360  1.00  0.00           O  
HETATM   34  C19 UNL     1      -3.179  -0.304   0.042  1.00  0.00           C  
HETATM   35  O15 UNL     1      -4.565  -0.407  -0.129  1.00  0.00           O  
HETATM   36  C20 UNL     1      -5.199   0.807   0.139  1.00  0.00           C  
HETATM   37  O16 UNL     1      -5.908   1.305  -0.940  1.00  0.00           O  
HETATM   38  C21 UNL     1      -6.136   2.667  -0.758  1.00  0.00           C  
HETATM   39  C22 UNL     1      -7.258   3.087  -1.672  1.00  0.00           C  
HETATM   40  O17 UNL     1      -7.531   4.459  -1.525  1.00  0.00           O  
HETATM   41  C23 UNL     1      -6.512   2.979   0.676  1.00  0.00           C  
HETATM   42  O18 UNL     1      -7.542   3.934   0.652  1.00  0.00           O  
HETATM   43  C24 UNL     1      -7.086   1.750   1.367  1.00  0.00           C  
HETATM   44  O19 UNL     1      -7.297   2.061   2.694  1.00  0.00           O  
HETATM   45  C25 UNL     1      -6.196   0.555   1.267  1.00  0.00           C  
HETATM   46  O20 UNL     1      -6.963  -0.546   0.876  1.00  0.00           O  
HETATM   47  C26 UNL     1      -2.816  -1.083   1.272  1.00  0.00           C  
HETATM   48  O21 UNL     1      -3.859  -1.939   1.696  1.00  0.00           O  
HETATM   49  H1  UNL     1      -2.573  -5.972   0.595  1.00  0.00           H  
HETATM   50  H2  UNL     1      -1.016  -6.317  -0.177  1.00  0.00           H  
HETATM   51  H3  UNL     1      -2.180  -5.341  -1.091  1.00  0.00           H  
HETATM   52  H4  UNL     1       0.876  -4.627   0.396  1.00  0.00           H  
HETATM   53  H5  UNL     1      -1.215  -2.105   2.166  1.00  0.00           H  
HETATM   54  H6  UNL     1      -0.573  -0.162   0.650  1.00  0.00           H  
HETATM   55  H7  UNL     1       1.540  -0.064   0.903  1.00  0.00           H  
HETATM   56  H8  UNL     1       2.453  -2.903   1.333  1.00  0.00           H  
HETATM   57  H9  UNL     1       1.692  -2.335   3.472  1.00  0.00           H  
HETATM   58  H10 UNL     1       3.621  -0.947   3.139  1.00  0.00           H  
HETATM   59  H11 UNL     1       5.716  -1.882   2.352  1.00  0.00           H  
HETATM   60  H12 UNL     1       4.893  -2.594   0.891  1.00  0.00           H  
HETATM   61  H13 UNL     1       4.640  -3.231   3.613  1.00  0.00           H  
HETATM   62  H14 UNL     1       4.858  -0.852  -0.248  1.00  0.00           H  
HETATM   63  H15 UNL     1       5.897   0.127  -1.121  1.00  0.00           H  
HETATM   64  H16 UNL     1       5.533   2.750   0.221  1.00  0.00           H  
HETATM   65  H17 UNL     1       7.797   2.145   1.028  1.00  0.00           H  
HETATM   66  H18 UNL     1       6.706   0.744   1.118  1.00  0.00           H  
HETATM   67  H19 UNL     1       8.110  -0.201  -0.258  1.00  0.00           H  
HETATM   68  H20 UNL     1       6.844   4.324  -2.797  1.00  0.00           H  
HETATM   69  H21 UNL     1       4.995   4.263  -1.032  1.00  0.00           H  
HETATM   70  H22 UNL     1       5.785   2.625  -4.288  1.00  0.00           H  
HETATM   71  H23 UNL     1       8.139   2.372  -3.133  1.00  0.00           H  
HETATM   72  H24 UNL     1       4.153   1.965  -2.704  1.00  0.00           H  
HETATM   73  H25 UNL     1       5.531   0.322  -4.214  1.00  0.00           H  
HETATM   74  H26 UNL     1       3.035  -2.049  -0.801  1.00  0.00           H  
HETATM   75  H27 UNL     1       2.653  -0.885  -2.498  1.00  0.00           H  
HETATM   76  H28 UNL     1      -2.190   0.363  -1.781  1.00  0.00           H  
HETATM   77  H29 UNL     1      -2.640  -1.508  -3.088  1.00  0.00           H  
HETATM   78  H30 UNL     1      -3.220  -2.508  -1.754  1.00  0.00           H  
HETATM   79  H31 UNL     1      -5.084  -1.732  -2.429  1.00  0.00           H  
HETATM   80  H32 UNL     1      -2.999   0.782   0.320  1.00  0.00           H  
HETATM   81  H33 UNL     1      -4.463   1.587   0.427  1.00  0.00           H  
HETATM   82  H34 UNL     1      -5.242   3.271  -1.003  1.00  0.00           H  
HETATM   83  H35 UNL     1      -8.180   2.493  -1.468  1.00  0.00           H  
HETATM   84  H36 UNL     1      -6.921   2.954  -2.724  1.00  0.00           H  
HETATM   85  H37 UNL     1      -8.295   4.714  -2.087  1.00  0.00           H  
HETATM   86  H38 UNL     1      -5.678   3.434   1.246  1.00  0.00           H  
HETATM   87  H39 UNL     1      -7.902   4.133   1.534  1.00  0.00           H  
HETATM   88  H40 UNL     1      -8.068   1.557   0.876  1.00  0.00           H  
HETATM   89  H41 UNL     1      -6.513   1.866   3.271  1.00  0.00           H  
HETATM   90  H42 UNL     1      -5.619   0.359   2.195  1.00  0.00           H  
HETATM   91  H43 UNL     1      -6.539  -1.347   1.290  1.00  0.00           H  
HETATM   92  H44 UNL     1      -2.663  -0.396   2.144  1.00  0.00           H  
HETATM   93  H45 UNL     1      -4.070  -1.860   2.639  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3    4    4
CONECT    3   52
CONECT    4    5
CONECT    5    6   47   53
CONECT    6    7   30   54
CONECT    7    8
CONECT    8    9   28   55
CONECT    9   10   11   56
CONECT   10   57
CONECT   11   12   14   58
CONECT   12   13   59   60
CONECT   13   61
CONECT   14   15
CONECT   15   16   28   62
CONECT   16   17
CONECT   17   18   26   63
CONECT   18   19   21   64
CONECT   19   20   65   66
CONECT   20   67
CONECT   21   22
CONECT   22   23   24   68
CONECT   23   69
CONECT   24   25   26   70
CONECT   25   71
CONECT   26   27   72
CONECT   27   73
CONECT   28   29   74
CONECT   29   75
CONECT   30   31
CONECT   31   32   34   76
CONECT   32   33   77   78
CONECT   33   79
CONECT   34   35   47   80
CONECT   35   36
CONECT   36   37   45   81
CONECT   37   38
CONECT   38   39   41   82
CONECT   39   40   83   84
CONECT   40   85
CONECT   41   42   43   86
CONECT   42   87
CONECT   43   44   45   88
CONECT   44   89
CONECT   45   46   90
CONECT   46   91
CONECT   47   48   92
CONECT   48   93
END

HMDB0254135
     RDKit          3D
beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc
 93 96  0  0  0  0  0  0  0  0999 V2000
   -1.7845   -5.5188   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2112   -4.2780    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0996   -4.2614    0.9386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362   -3.2392    0.6058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905   -1.9554    1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194   -1.1818    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131   -1.7857    0.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108   -1.0674    0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500   -1.8592    1.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386   -1.7524    2.7390 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398   -1.2113    2.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526   -2.2209    1.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3430   -3.3403    2.6652 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8481   -0.0360    1.3788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9603   -0.2356   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721    1.0063   -0.5517 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4104    1.1431   -1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2061    2.1728   -0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2195    1.4256    0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1040    0.7817   -0.4395 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9196    3.0508   -1.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2480    3.5305   -2.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893    4.0331   -2.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1460    2.3469   -3.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3936    1.7300   -3.3037 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343    1.4093   -2.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0187    0.2212   -3.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653   -0.9758   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -0.4254   -1.7200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665   -1.1741   -1.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708   -0.5621   -1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924   -1.4579   -2.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4457   -0.9730   -2.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1792   -0.3045    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5650   -0.4069   -0.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1993    0.8075    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9084    1.3053   -0.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1363    2.6673   -0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2582    3.0868   -1.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5309    4.4589   -1.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5124    2.9793    0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5421    3.9340    0.6517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0865    1.7497    1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2969    2.0611    2.6938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1961    0.5554    1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9628   -0.5460    0.8758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8155   -1.0834    1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8589   -1.9392    1.6960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5734   -5.9716    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163   -6.3168   -0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1797   -5.3407   -1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8756   -4.6265    0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153   -2.1054    2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730   -0.1616    0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400   -0.0641    0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4528   -2.9030    1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917   -2.3353    3.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205   -0.9473    3.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -1.8822    2.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8932   -2.5938    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6397   -3.2306    3.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577   -0.8520   -0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8966    0.1270   -1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5330    2.7502    0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7968    2.1454    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7062    0.7445    1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1105   -0.2012   -0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    4.3243   -2.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    4.2628   -1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7853    2.6250   -4.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    2.3724   -3.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1531    1.9649   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5305    0.3224   -4.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347   -2.0494   -0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6528   -0.8846   -2.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903    0.3628   -1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6402   -1.5084   -3.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204   -2.5075   -1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0840   -1.7325   -2.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9989    0.7821    0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4635    1.5866    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2417    3.2712   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1802    2.4935   -1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9212    2.9540   -2.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2953    4.7144   -2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6783    3.4341    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9020    4.1327    1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0675    1.5570    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5133    1.8661    3.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6186    0.3588    2.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5386   -1.3466    1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6628   -0.3956    2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0702   -1.8601    2.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₄₅NO₂₁

Average Molecular Weight

707.6296

Monoisotopic Molecular Weight

707.248407507

IUPAC Name

N-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)ethanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(O)=NC1C(O)C(OC2OC(CO)C(O)C(O)C2O)C(CO)OC1OC1C(O)C(CO)OC(OC2C(CO)OC(O)C(O)C2O)C1O

InChI Identifier

InChI=1S/C26H45NO21/c1-6(32)27-11-14(35)20(46-25-18(39)15(36)12(33)7(2-28)43-25)10(5-31)45-24(11)48-22-13(34)8(3-29)44-26(19(22)40)47-21-9(4-30)42-23(41)17(38)16(21)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)

InChI Key

IEQCXFNWPAHHQR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
N-acyl-alpha-hexosamine
Glycosyl compound
O-glycosyl compound
Oxane
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Polyol
Organopnictogen compound
Primary alcohol
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.6	ALOGPS
logP	-7.7	ChemAxon
logS	-0.33	ALOGPS
pKa (Strongest Acidic)	5.46	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	360.19 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	144.79 m³·mol⁻¹	ChemAxon
Polarizability	66.57 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	245.768	30932474
DeepCCS	[M-H]-	243.372	30932474
DeepCCS	[M-2H]-	276.256	30932474
DeepCCS	[M+Na]+	251.68	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc	CC(O)=NC1C(O)C(OC2OC(CO)C(O)C(O)C2O)C(CO)OC1OC1C(O)C(CO)OC(OC2C(CO)OC(O)C(O)C2O)C1O	4399.1	Standard polar	33892256
beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc	CC(O)=NC1C(O)C(OC2OC(CO)C(O)C(O)C2O)C(CO)OC1OC1C(O)C(CO)OC(OC2C(CO)OC(O)C(O)C2O)C1O	5359.5	Standard non polar	33892256
beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc	CC(O)=NC1C(O)C(OC2OC(CO)C(O)C(O)C2O)C(CO)OC1OC1C(O)C(CO)OC(OC2C(CO)OC(O)C(O)C2O)C1O	5812.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc GC-MS (TMS_1_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc 10V, Positive-QTOF	splash10-01tc-0602089200-bc5d060654ffc2578f58	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc 20V, Positive-QTOF	splash10-0059-0817092000-aa448216ea29c35cf3f6	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc 40V, Positive-QTOF	splash10-003r-0912031000-6ef6892fd2bd63e0e7f8	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc 10V, Negative-QTOF	splash10-0zfr-1493426200-eca39c5172e6e7d639bc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc 20V, Negative-QTOF	splash10-004r-1713349000-7497efe3c64e87be4d98	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc 40V, Negative-QTOF	splash10-004i-3932200000-05d4152b354fa524b914	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc 10V, Positive-QTOF	splash10-08i0-0003092400-618b5ca6d61d1fd18aee	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc 20V, Positive-QTOF	splash10-0561-0708096300-89a662660df9ab75ca86	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc 40V, Positive-QTOF	splash10-0002-6933125000-a337e511a72479a41d87	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc 10V, Negative-QTOF	splash10-0a4i-0000007900-54af3333e09afa6ef7fe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc 20V, Negative-QTOF	splash10-08fr-2301009100-66ad3a473f4c46817033	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc 40V, Negative-QTOF	splash10-054o-9400013000-f0c9eaf46c50ff5d6c9b	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010844

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12304943

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc (HMDB0254135)

MOL for HMDB0254135 (beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc)

3D MOL for HMDB0254135 (beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc)

3D SDF for HMDB0254135 (beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc)

3D-SDF for HMDB0254135 (beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc)

PDB for HMDB0254135 (beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc)

3D PDB for HMDB0254135 (beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc)

SMILES for HMDB0254135 (beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc)

INCHI for HMDB0254135 (beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc)

Structure for HMDB0254135 (beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc)

3D Structure for HMDB0254135 (beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra