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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2007-05-24 10:24:09 UTC

Update Date

2021-09-14 15:45:58 UTC

HMDB ID

HMDB0006567

Secondary Accession Numbers

HMDB06567

Metabolite Identification

Common Name

Neolactotetraose

Description

Neolactotetraose (CAS: 13007-32-4), also known as lacto-N-neotetraose (LNnt), is a common oligosaccharide present in human breast milk. After lactose and lipids, human milk oligosaccharides (HMOs) are quantitatively the third largest and most diverse component of breast milk. These small mass HMOs are selectively metabolized by select bifidobacterial strains and represent a potential new class of bioactive molecules functioning as prebiotics to facilitate protective gut colonization in breast-fed newborns. The oligosaccharide composition of human milk varies among individuals. The geographical origin of the donors is one of the factors that account for this variability. This can be explained by genetically determined traits that are not uniformly distributed (PMID: 10420591 , 10697138 , 1370278 , 14533820 , 16239538 , 16441441 , 17101655 , 17372007 , 1910009 , 2452383 , 2474254 , 2988366 , 3926023 , 6083447 , 6798116 , 6874813 , 8193150 , 8416736 , 9353017 ).

Structure

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


  Mrv1652304202021592D          

 48 51  0  0  1  0            999 V2000
   12.0154   -9.4030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0154  -10.2280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3009   -8.9905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3009  -10.6405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5864   -9.4030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5864  -10.2280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7299   -8.9905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7299  -10.6405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3009  -11.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8720  -10.6405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8720   -8.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1575   -9.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1575  -11.0530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1575  -11.8780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4430  -10.6405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4430  -12.2904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7285  -11.0530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7285  -11.8780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8720  -12.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4430  -13.1155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0141  -12.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0141  -10.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2996  -11.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4444   -6.9280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4444   -7.7530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7299   -6.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7299   -8.1655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0154   -6.9280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0154   -7.7530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1589   -6.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1589   -8.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3009   -8.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3009   -6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5864   -6.9280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3023   -5.2779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3023   -6.1030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5878   -4.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5878   -6.5155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8733   -5.2779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8733   -6.1030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0168   -4.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0168   -6.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5878   -7.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1589   -4.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4444   -5.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4443  -10.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4443   -9.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1588  -10.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  1  0  0  0
  2  8  1  6  0  0  0
  4  9  1  1  0  0  0
  6 10  1  6  0  0  0
  5 11  1  1  0  0  0
 12 11  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 13 10  1  1  0  0  0
 14 19  1  6  0  0  0
 16 20  1  1  0  0  0
 18 21  1  1  0  0  0
 17 22  1  1  0  0  0
 23 22  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 24 30  1  1  0  0  0
 25 31  1  6  0  0  0
 27  7  1  1  0  0  0
 29 32  1  1  0  0  0
 28 33  1  1  0  0  0
 34 33  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 40  1  0  0  0  0
 35 41  1  1  0  0  0
 36 42  1  6  0  0  0
 38 43  1  1  0  0  0
 40 30  1  6  0  0  0
 39 44  1  1  0  0  0
 45 44  1  0  0  0  0
  8 46  1  0  0  0  0
 46 48  1  0  0  0  0
 46 47  2  0  0  0  0
M  END

HMDB0006567
     RDKit          3D
Neolactotetraose
 93 96  0  0  0  0  0  0  0  0999 V2000
    0.2926    3.1807    3.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0801    2.4658    1.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476    3.1363    1.1556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6209    1.2036    1.6935 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4273    0.4548    0.4987 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8495    1.2061   -0.7821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2179    0.9940   -1.7067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780    2.1827   -2.1534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6212    2.1329   -3.6765 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6811    1.7951   -4.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6301    1.1517   -4.2463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9672    0.2615   -5.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9775   -0.6086   -5.7674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687    0.3648   -3.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0183    1.1341   -2.4705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7003    0.3643   -1.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0688    0.4427   -1.5892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6622    0.9889   -0.3011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6971    2.0522   -0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7848    1.4704   -1.2806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2171    0.0063    0.5007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3045   -1.0639    0.5409 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4990   -1.8287    1.6674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5233   -1.8770   -0.7239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5096   -2.8505   -0.8572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5895   -0.9510   -1.9024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8824   -0.9186   -2.4158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083    2.2005   -1.7520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8002    3.4298   -2.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9437    0.6642   -1.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917    0.2567   -0.6109 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9607   -0.4302   -1.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0957   -0.9054   -1.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835   -0.7592    0.4379 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0619   -0.3308    1.6783 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310   -1.1169    2.2017 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5184   -1.8880    3.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4942   -2.7936    3.6904 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8484   -3.6905    4.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342   -4.6510    5.2182 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7840   -2.1984    4.1054 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8079   -1.6460    5.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3379   -1.2957    3.0344 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4881   -0.6217    3.4030 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2081   -0.3245    2.6562 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6796    0.4629    1.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806   -0.8774    0.4349 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7127   -1.4899   -0.7824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584    3.3791    3.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569    2.5758    4.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053    4.1940    3.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    0.7650    2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021    0.4029    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110    2.2599   -0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2744    3.0360   -1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8454    3.1304   -4.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059    1.3440   -4.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4475    1.7133   -4.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046   -0.4027   -4.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071    0.7866   -6.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8008   -0.1033   -5.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7286    1.6570   -3.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3594    1.1100   -2.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8191    1.4422    0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1191    2.4761    0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2536    2.9037   -1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7367    1.6850   -2.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2798   -0.6346    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2798   -1.5448    2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4782   -2.4524   -0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3160   -3.1677    0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8813   -1.3453   -2.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8843   -0.8774   -3.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802    2.0537   -0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7524    4.0793   -1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5793    1.0896   -0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170   -1.3126   -2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1902    0.2982   -2.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9008   -0.3263   -1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169   -1.7092    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2736   -1.9013    1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6931   -3.4551    2.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368   -4.1926    4.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460   -3.1372    5.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0911   -5.2243    4.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5285   -3.0641    4.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6260   -1.0689    5.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5764   -1.8760    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1270   -1.3024    3.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9748    0.3459    3.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0772    1.3307    1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237   -1.5894    1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3051   -2.2570   -0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 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
  4 52  1  0
  5 53  1  6
  6 54  1  1
  8 55  1  1
  9 56  1  6
 10 57  1  0
 11 58  1  6
 12 59  1  0
 12 60  1  0
 13 61  1  0
 15 62  1  6
 17 63  1  6
 18 64  1  1
 19 65  1  0
 19 66  1  0
 20 67  1  0
 22 68  1  6
 23 69  1  0
 24 70  1  1
 25 71  1  0
 26 72  1  6
 27 73  1  0
 28 74  1  1
 29 75  1  0
 31 76  1  1
 32 77  1  0
 32 78  1  0
 33 79  1  0
 34 80  1  6
 36 81  1  6
 38 82  1  6
 39 83  1  0
 39 84  1  0
 40 85  1  0
 41 86  1  1
 42 87  1  0
 43 88  1  6
 44 89  1  0
 45 90  1  1
 46 91  1  0
 47 92  1  1
 48 93  1  0
M  END


  Mrv1652304202021592D          

 48 51  0  0  1  0            999 V2000
   12.0154   -9.4030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0154  -10.2280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3009   -8.9905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3009  -10.6405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5864   -9.4030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5864  -10.2280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7299   -8.9905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7299  -10.6405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3009  -11.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8720  -10.6405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8720   -8.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1575   -9.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1575  -11.0530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1575  -11.8780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4430  -10.6405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4430  -12.2904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7285  -11.0530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7285  -11.8780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8720  -12.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4430  -13.1155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0141  -12.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0141  -10.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2996  -11.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4444   -6.9280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4444   -7.7530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7299   -6.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7299   -8.1655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0154   -6.9280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0154   -7.7530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1589   -6.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1589   -8.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3009   -8.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3009   -6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5864   -6.9280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3023   -5.2779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3023   -6.1030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5878   -4.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5878   -6.5155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8733   -5.2779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8733   -6.1030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0168   -4.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0168   -6.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5878   -7.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1589   -4.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4444   -5.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4443  -10.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4443   -9.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1588  -10.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  1  0  0  0
  2  8  1  6  0  0  0
  4  9  1  1  0  0  0
  6 10  1  6  0  0  0
  5 11  1  1  0  0  0
 12 11  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 13 10  1  1  0  0  0
 14 19  1  6  0  0  0
 16 20  1  1  0  0  0
 18 21  1  1  0  0  0
 17 22  1  1  0  0  0
 23 22  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 24 30  1  1  0  0  0
 25 31  1  6  0  0  0
 27  7  1  1  0  0  0
 29 32  1  1  0  0  0
 28 33  1  1  0  0  0
 34 33  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 40  1  0  0  0  0
 35 41  1  1  0  0  0
 36 42  1  6  0  0  0
 38 43  1  1  0  0  0
 40 30  1  6  0  0  0
 39 44  1  1  0  0  0
 45 44  1  0  0  0  0
  8 46  1  0  0  0  0
 46 48  1  0  0  0  0
 46 47  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006567

> <DATABASE_NAME>
hmdb

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

> <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)/t7-,8-,9-,10-,11-,12+,13+,14-,15+,16-,17-,18-,19-,20-,21-,22+,23-,24+,25+,26+/m1/s1

> <INCHI_KEY>
IEQCXFNWPAHHQR-OEMKBTDYSA-N

> <FORMULA>
C26H45NO21

> <MOLECULAR_WEIGHT>
707.632

> <EXACT_MASS>
707.248407473

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
67.28209593552306

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-8.533081348666666

> <ALOGPS_LOGS>
-0.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.780748058139492

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.162871708685886

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6552162332618243

> <JCHEM_POLAR_SURFACE_AREA>
356.7

> <JCHEM_REFRACTIVITY>
144.26459999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006567
     RDKit          3D
Neolactotetraose
 93 96  0  0  0  0  0  0  0  0999 V2000
    0.2926    3.1807    3.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0801    2.4658    1.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476    3.1363    1.1556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6209    1.2036    1.6935 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4273    0.4548    0.4987 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8495    1.2061   -0.7821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2179    0.9940   -1.7067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780    2.1827   -2.1534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6212    2.1329   -3.6765 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6811    1.7951   -4.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6301    1.1517   -4.2463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9672    0.2615   -5.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9775   -0.6086   -5.7674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687    0.3648   -3.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0183    1.1341   -2.4705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7003    0.3643   -1.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0688    0.4427   -1.5892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6622    0.9889   -0.3011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6971    2.0522   -0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7848    1.4704   -1.2806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2171    0.0063    0.5007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3045   -1.0639    0.5409 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4990   -1.8287    1.6674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5233   -1.8770   -0.7239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5096   -2.8505   -0.8572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5895   -0.9510   -1.9024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8824   -0.9186   -2.4158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083    2.2005   -1.7520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8002    3.4298   -2.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9437    0.6642   -1.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917    0.2567   -0.6109 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9607   -0.4302   -1.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0957   -0.9054   -1.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835   -0.7592    0.4379 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0619   -0.3308    1.6783 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310   -1.1169    2.2017 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5184   -1.8880    3.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4942   -2.7936    3.6904 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8484   -3.6905    4.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342   -4.6510    5.2182 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7840   -2.1984    4.1054 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8079   -1.6460    5.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3379   -1.2957    3.0344 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4881   -0.6217    3.4030 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2081   -0.3245    2.6562 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6796    0.4629    1.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806   -0.8774    0.4349 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7127   -1.4899   -0.7824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584    3.3791    3.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569    2.5758    4.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053    4.1940    3.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    0.7650    2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021    0.4029    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110    2.2599   -0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2744    3.0360   -1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8454    3.1304   -4.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059    1.3440   -4.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4475    1.7133   -4.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046   -0.4027   -4.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071    0.7866   -6.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8008   -0.1033   -5.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7286    1.6570   -3.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3594    1.1100   -2.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8191    1.4422    0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1191    2.4761    0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2536    2.9037   -1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7367    1.6850   -2.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2798   -0.6346    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2798   -1.5448    2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4782   -2.4524   -0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3160   -3.1677    0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8813   -1.3453   -2.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8843   -0.8774   -3.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802    2.0537   -0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7524    4.0793   -1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5793    1.0896   -0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170   -1.3126   -2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1902    0.2982   -2.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9008   -0.3263   -1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169   -1.7092    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2736   -1.9013    1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6931   -3.4551    2.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368   -4.1926    4.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460   -3.1372    5.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0911   -5.2243    4.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5285   -3.0641    4.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6260   -1.0689    5.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5764   -1.8760    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1270   -1.3024    3.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9748    0.3459    3.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0772    1.3307    1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237   -1.5894    1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3051   -2.2570   -0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 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
  4 52  1  0
  5 53  1  6
  6 54  1  1
  8 55  1  1
  9 56  1  6
 10 57  1  0
 11 58  1  6
 12 59  1  0
 12 60  1  0
 13 61  1  0
 15 62  1  6
 17 63  1  6
 18 64  1  1
 19 65  1  0
 19 66  1  0
 20 67  1  0
 22 68  1  6
 23 69  1  0
 24 70  1  1
 25 71  1  0
 26 72  1  6
 27 73  1  0
 28 74  1  1
 29 75  1  0
 31 76  1  1
 32 77  1  0
 32 78  1  0
 33 79  1  0
 34 80  1  6
 36 81  1  6
 38 82  1  6
 39 83  1  0
 39 84  1  0
 40 85  1  0
 41 86  1  1
 42 87  1  0
 43 88  1  6
 44 89  1  0
 45 90  1  1
 46 91  1  0
 47 92  1  1
 48 93  1  0
M  END

HEADER    PROTEIN                                 20-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-20         0                                  
HETATM    1  C   UNK     0      22.429 -17.552   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.429 -19.092   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      21.095 -16.782   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      21.095 -19.862   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.761 -17.552   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.761 -19.092   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      23.762 -16.782   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      23.762 -19.862   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      21.095 -21.402   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      18.428 -19.862   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      18.428 -16.782   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      17.094 -17.552   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      17.094 -20.632   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.094 -22.172   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      15.760 -19.862   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      15.760 -22.942   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.427 -20.632   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.427 -22.172   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      18.428 -22.942   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      15.760 -24.482   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      13.093 -22.942   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      13.093 -19.862   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      11.759 -20.632   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      25.096 -12.932   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.096 -14.472   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      23.762 -12.162   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      23.762 -15.242   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.429 -12.932   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.429 -14.472   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      26.430 -12.162   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      26.430 -15.242   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      21.095 -15.242   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      21.095 -12.162   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      19.761 -12.932   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      30.431  -9.852   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      30.431 -11.392   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      29.097  -9.082   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      29.097 -12.162   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      27.763  -9.852   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      27.763 -11.392   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      31.765  -9.082   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      31.765 -12.162   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      29.097 -13.702   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      26.430  -9.082   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      25.096  -9.852   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      25.096 -19.092   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      25.096 -17.552   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      26.430 -19.862   0.000  0.00  0.00           C+0
CONECT    1    2    3    7                                                  
CONECT    2    1    4    8                                                  
CONECT    3    1    5                                                       
CONECT    4    2    6    9                                                  
CONECT    5    3    6   11                                                  
CONECT    6    4    5   10                                                  
CONECT    7    1   27                                                       
CONECT    8    2   46                                                       
CONECT    9    4                                                            
CONECT   10    6   13                                                       
CONECT   11    5   12                                                       
CONECT   12   11                                                            
CONECT   13   14   15   10                                                  
CONECT   14   13   16   19                                                  
CONECT   15   13   17                                                       
CONECT   16   14   18   20                                                  
CONECT   17   15   18   22                                                  
CONECT   18   16   17   21                                                  
CONECT   19   14                                                            
CONECT   20   16                                                            
CONECT   21   18                                                            
CONECT   22   17   23                                                       
CONECT   23   22                                                            
CONECT   24   25   26   30                                                  
CONECT   25   24   27   31                                                  
CONECT   26   24   28                                                       
CONECT   27   25   29    7                                                  
CONECT   28   26   29   33                                                  
CONECT   29   27   28   32                                                  
CONECT   30   24   40                                                       
CONECT   31   25                                                            
CONECT   32   29                                                            
CONECT   33   28   34                                                       
CONECT   34   33                                                            
CONECT   35   36   37   41                                                  
CONECT   36   35   38   42                                                  
CONECT   37   35   39                                                       
CONECT   38   36   40   43                                                  
CONECT   39   37   40   44                                                  
CONECT   40   38   39   30                                                  
CONECT   41   35                                                            
CONECT   42   36                                                            
CONECT   43   38                                                            
CONECT   44   39   45                                                       
CONECT   45   44                                                            
CONECT   46    8   48   47                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

COMPND    HMDB0006567
HETATM    1  C1  UNL     1       0.293   3.181   3.275  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.080   2.466   1.970  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.648   3.136   1.156  1.00  0.00           O  
HETATM    4  N1  UNL     1       0.621   1.204   1.693  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.427   0.455   0.499  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.849   1.206  -0.782  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.218   0.994  -1.707  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.778   2.183  -2.153  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.621   2.133  -3.676  1.00  0.00           C  
HETATM   10  O3  UNL     1       0.681   1.795  -4.011  1.00  0.00           O  
HETATM   11  C7  UNL     1      -1.630   1.152  -4.246  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.967   0.261  -5.267  1.00  0.00           C  
HETATM   13  O4  UNL     1      -1.977  -0.609  -5.767  1.00  0.00           O  
HETATM   14  O5  UNL     1      -2.169   0.365  -3.229  1.00  0.00           O  
HETATM   15  C9  UNL     1      -3.018   1.134  -2.471  1.00  0.00           C  
HETATM   16  O6  UNL     1      -3.700   0.364  -1.517  1.00  0.00           O  
HETATM   17  C10 UNL     1      -5.069   0.443  -1.589  1.00  0.00           C  
HETATM   18  C11 UNL     1      -5.662   0.989  -0.301  1.00  0.00           C  
HETATM   19  C12 UNL     1      -6.697   2.052  -0.601  1.00  0.00           C  
HETATM   20  O7  UNL     1      -7.785   1.470  -1.281  1.00  0.00           O  
HETATM   21  O8  UNL     1      -6.217   0.006   0.501  1.00  0.00           O  
HETATM   22  C13 UNL     1      -5.304  -1.064   0.541  1.00  0.00           C  
HETATM   23  O9  UNL     1      -5.499  -1.829   1.667  1.00  0.00           O  
HETATM   24  C14 UNL     1      -5.523  -1.877  -0.724  1.00  0.00           C  
HETATM   25  O10 UNL     1      -4.510  -2.851  -0.857  1.00  0.00           O  
HETATM   26  C15 UNL     1      -5.590  -0.951  -1.902  1.00  0.00           C  
HETATM   27  O11 UNL     1      -6.882  -0.919  -2.416  1.00  0.00           O  
HETATM   28  C16 UNL     1      -2.208   2.200  -1.752  1.00  0.00           C  
HETATM   29  O12 UNL     1      -2.800   3.430  -2.009  1.00  0.00           O  
HETATM   30  O13 UNL     1       1.944   0.664  -1.387  1.00  0.00           O  
HETATM   31  C17 UNL     1       2.992   0.257  -0.611  1.00  0.00           C  
HETATM   32  C18 UNL     1       3.961  -0.430  -1.608  1.00  0.00           C  
HETATM   33  O14 UNL     1       5.096  -0.905  -1.016  1.00  0.00           O  
HETATM   34  C19 UNL     1       2.584  -0.759   0.438  1.00  0.00           C  
HETATM   35  O15 UNL     1       3.062  -0.331   1.678  1.00  0.00           O  
HETATM   36  C20 UNL     1       4.031  -1.117   2.202  1.00  0.00           C  
HETATM   37  O16 UNL     1       3.518  -1.888   3.260  1.00  0.00           O  
HETATM   38  C21 UNL     1       4.494  -2.794   3.690  1.00  0.00           C  
HETATM   39  C22 UNL     1       3.848  -3.691   4.720  1.00  0.00           C  
HETATM   40  O17 UNL     1       4.734  -4.651   5.218  1.00  0.00           O  
HETATM   41  C23 UNL     1       5.784  -2.198   4.105  1.00  0.00           C  
HETATM   42  O18 UNL     1       5.808  -1.646   5.377  1.00  0.00           O  
HETATM   43  C24 UNL     1       6.338  -1.296   3.034  1.00  0.00           C  
HETATM   44  O19 UNL     1       7.488  -0.622   3.403  1.00  0.00           O  
HETATM   45  C25 UNL     1       5.208  -0.325   2.656  1.00  0.00           C  
HETATM   46  O20 UNL     1       5.680   0.463   1.621  1.00  0.00           O  
HETATM   47  C26 UNL     1       1.081  -0.877   0.435  1.00  0.00           C  
HETATM   48  O21 UNL     1       0.713  -1.490  -0.782  1.00  0.00           O  
HETATM   49  H1  UNL     1      -0.758   3.379   3.669  1.00  0.00           H  
HETATM   50  H2  UNL     1       0.757   2.576   4.046  1.00  0.00           H  
HETATM   51  H3  UNL     1       0.705   4.194   3.119  1.00  0.00           H  
HETATM   52  H4  UNL     1       1.206   0.765   2.438  1.00  0.00           H  
HETATM   53  H5  UNL     1      -0.702   0.403   0.382  1.00  0.00           H  
HETATM   54  H6  UNL     1       1.011   2.260  -0.561  1.00  0.00           H  
HETATM   55  H7  UNL     1      -0.274   3.036  -1.712  1.00  0.00           H  
HETATM   56  H8  UNL     1      -0.845   3.130  -4.061  1.00  0.00           H  
HETATM   57  H9  UNL     1       0.806   1.344  -4.863  1.00  0.00           H  
HETATM   58  H10 UNL     1      -2.448   1.713  -4.719  1.00  0.00           H  
HETATM   59  H11 UNL     1      -0.205  -0.403  -4.836  1.00  0.00           H  
HETATM   60  H12 UNL     1      -0.607   0.787  -6.165  1.00  0.00           H  
HETATM   61  H13 UNL     1      -2.801  -0.103  -5.982  1.00  0.00           H  
HETATM   62  H14 UNL     1      -3.729   1.657  -3.139  1.00  0.00           H  
HETATM   63  H15 UNL     1      -5.359   1.110  -2.415  1.00  0.00           H  
HETATM   64  H16 UNL     1      -4.819   1.442   0.265  1.00  0.00           H  
HETATM   65  H17 UNL     1      -7.119   2.476   0.333  1.00  0.00           H  
HETATM   66  H18 UNL     1      -6.254   2.904  -1.159  1.00  0.00           H  
HETATM   67  H19 UNL     1      -7.737   1.685  -2.265  1.00  0.00           H  
HETATM   68  H20 UNL     1      -4.280  -0.635   0.479  1.00  0.00           H  
HETATM   69  H21 UNL     1      -6.280  -1.545   2.187  1.00  0.00           H  
HETATM   70  H22 UNL     1      -6.478  -2.452  -0.587  1.00  0.00           H  
HETATM   71  H23 UNL     1      -4.316  -3.168   0.081  1.00  0.00           H  
HETATM   72  H24 UNL     1      -4.881  -1.345  -2.691  1.00  0.00           H  
HETATM   73  H25 UNL     1      -6.884  -0.877  -3.427  1.00  0.00           H  
HETATM   74  H26 UNL     1      -2.280   2.054  -0.646  1.00  0.00           H  
HETATM   75  H27 UNL     1      -2.752   4.079  -1.272  1.00  0.00           H  
HETATM   76  H28 UNL     1       3.579   1.090  -0.176  1.00  0.00           H  
HETATM   77  H29 UNL     1       3.417  -1.313  -2.039  1.00  0.00           H  
HETATM   78  H30 UNL     1       4.190   0.298  -2.429  1.00  0.00           H  
HETATM   79  H31 UNL     1       5.901  -0.326  -1.081  1.00  0.00           H  
HETATM   80  H32 UNL     1       3.017  -1.709   0.119  1.00  0.00           H  
HETATM   81  H33 UNL     1       4.274  -1.901   1.419  1.00  0.00           H  
HETATM   82  H34 UNL     1       4.693  -3.455   2.799  1.00  0.00           H  
HETATM   83  H35 UNL     1       2.937  -4.193   4.273  1.00  0.00           H  
HETATM   84  H36 UNL     1       3.446  -3.137   5.593  1.00  0.00           H  
HETATM   85  H37 UNL     1       5.091  -5.224   4.467  1.00  0.00           H  
HETATM   86  H38 UNL     1       6.528  -3.064   4.159  1.00  0.00           H  
HETATM   87  H39 UNL     1       6.626  -1.069   5.409  1.00  0.00           H  
HETATM   88  H40 UNL     1       6.576  -1.876   2.096  1.00  0.00           H  
HETATM   89  H41 UNL     1       8.127  -1.302   3.723  1.00  0.00           H  
HETATM   90  H42 UNL     1       4.975   0.346   3.509  1.00  0.00           H  
HETATM   91  H43 UNL     1       6.077   1.331   1.958  1.00  0.00           H  
HETATM   92  H44 UNL     1       0.724  -1.589   1.212  1.00  0.00           H  
HETATM   93  H45 UNL     1       1.305  -2.257  -0.986  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3    3    4
CONECT    4    5   52
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

HMDB0006567
     RDKit          3D
Neolactotetraose
 93 96  0  0  0  0  0  0  0  0999 V2000
    0.2926    3.1807    3.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0801    2.4658    1.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476    3.1363    1.1556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6209    1.2036    1.6935 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4273    0.4548    0.4987 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8495    1.2061   -0.7821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2179    0.9940   -1.7067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780    2.1827   -2.1534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6212    2.1329   -3.6765 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6811    1.7951   -4.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6301    1.1517   -4.2463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9672    0.2615   -5.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3051   -2.2570   -0.9860 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

Value	Source
beta-D-Gal-(1->4)-beta-D-glcnac-(1->3)-beta-D-gal-(1->4)-beta-D-GLC	ChEBI
beta-D-Galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose	ChEBI
BetaGal(1->4)betaglcnac(1->3)betagal(1->4)betaglc	ChEBI
Galb1-4glcnacb1-3galb1-4GLCB	ChEBI
Galbeta1-4glcnacbeta1-3galbeta1-4glcbeta	ChEBI
WURCS=2.0/3,4,3/[a2122h-1b_1-5][a2112h-1b_1-5][a2122h-1b_1-5_2*ncc/3=o]/1-2-3-2/a4-b1_b3-c1_c4-D1	ChEBI
b-D-Gal-(1->4)-b-D-glcnac-(1->3)-b-D-gal-(1->4)-b-D-GLC	Generator
Β-D-gal-(1->4)-β-D-glcnac-(1->3)-β-D-gal-(1->4)-β-D-GLC	Generator
b-D-Galactosyl-(1->4)-N-acetyl-b-D-glucosaminyl-(1->3)-b-D-galactosyl-(1->4)-b-D-glucose	Generator
Β-D-galactosyl-(1->4)-N-acetyl-β-D-glucosaminyl-(1->3)-β-D-galactosyl-(1->4)-β-D-glucose	Generator
Gal(beta1->4)glcnac(beta1->3)gal(beta1->4)GLC	HMDB
Gal(β1→4)glcnac(β1→3)gal(β1→4)GLC	HMDB
Gal-glcnac-gal-GLC	HMDB
Galp(beta1->4)glcpnac(beta1->3)galp(beta1->4)GLCP	HMDB
Galp(β1→4)glcpnac(β1→3)galp(β1→4)GLCP	HMDB
LNNT	HMDB
Lacto-N-neotetraose	HMDB
N-Neotetraose	HMDB
O-beta-D-Galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-D-glucose	HMDB
O-beta-D-Galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	HMDB
O-Β-D-galactopyranosyl-(1→4)-O-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl-(1→3)-O-β-D-galactopyranosyl-(1→4)-D-glucose	HMDB
O-Β-D-galactopyranosyl-(1→4)-O-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl-(1→3)-O-β-D-galactopyranosyl-(1→4)-β-D-glucopyranose	HMDB
beta-D-Gal-(1->4)-beta-D-glcnac-(1->3)-beta-D-gal-(1->4)-D-GLC	HMDB
beta-D-Galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose	HMDB
beta-Neolactotetraose	HMDB
Β-D-gal-(1→4)-β-D-glcnac-(1→3)-β-D-gal-(1→4)-D-GLC	HMDB
Β-D-gal-(1→4)-β-D-glcnac-(1→3)-β-D-gal-(1→4)-β-D-GLC	HMDB
Β-D-galactosyl-(1→4)-N-acetyl-β-D-glucosaminyl-(1→3)-β-D-galactosyl-(1→4)-D-glucose	HMDB
Β-D-galactosyl-(1→4)-N-acetyl-β-D-glucosaminyl-(1→3)-β-D-galactosyl-(1→4)-β-D-glucose	HMDB
Β-neolactotetraose	HMDB
Galp-glcpnac-galp-GLCP	HMDB
beta-D-Galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	HMDB
beta-D-Galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	HMDB
beta-D-Galp-(1->4)-beta-D-glcpnac-(1->3)-beta-D-galp-(1->4)-D-GLCP	HMDB
beta-D-Galp-(1->4)-beta-D-glcpnac-(1->3)-beta-D-galp-(1->4)-beta-D-GLCP	HMDB
Β-D-galactopyranosyl-(1→4)-2-acetamido-2-deoxy-β-D-glucopyranosyl-(1→3)-β-D-galactopyranosyl-(1→4)-D-glucopyranose	HMDB
Β-D-galactopyranosyl-(1→4)-2-acetamido-2-deoxy-β-D-glucopyranosyl-(1→3)-β-D-galactopyranosyl-(1→4)-β-D-glucopyranose	HMDB
Β-D-galp-(1→4)-β-D-glcpnac-(1→3)-β-D-galp-(1→4)-D-GLCP	HMDB
Β-D-galp-(1→4)-β-D-glcpnac-(1→3)-β-D-galp-(1→4)-β-D-GLCP	HMDB
b-D-Galp-(1->4)-b-D-glcnacp-(1->3)-b-D-galp-(1->4)-b-D-GLCP	HMDB
Β-D-galp-(1->4)-β-D-glcnacp-(1->3)-β-D-galp-(1->4)-β-D-GLCP	HMDB

Chemical Formula

C₂₆H₄₅NO₂₁

Average Molecular Weight

707.632

Monoisotopic Molecular Weight

707.248407473

IUPAC Name

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

Traditional Name

CAS Registry Number

86594-19-6

SMILES

CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O

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)/t7-,8-,9-,10-,11-,12+,13+,14-,15+,16-,17-,18-,19-,20-,21-,22+,23-,24+,25+,26+/m1/s1

InChI Key

IEQCXFNWPAHHQR-OEMKBTDYSA-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

beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc (CHEBI:61844 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Breast milk (PMID: 11787692)

Source

Endogenous

Endogenous (HMDB: HMDB0006567)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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
Water Solubility	145 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-8.5	ChemAxon
logS	-0.52	ALOGPS
pKa (Strongest Acidic)	11.16	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	356.7 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	144.26 m³·mol⁻¹	ChemAxon
Polarizability	67.28 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]+	235.321	30932474
DeepCCS	[M-H]-	233.597	30932474
DeepCCS	[M-2H]-	267.629	30932474
DeepCCS	[M+Na]+	241.502	30932474
AllCCS	[M+H]+	245.2	32859911
AllCCS	[M+H-H2O]+	244.9	32859911
AllCCS	[M+NH4]+	245.5	32859911
AllCCS	[M+Na]+	245.5	32859911
AllCCS	[M-H]-	237.8	32859911
AllCCS	[M+Na-2H]-	239.7	32859911
AllCCS	[M+HCOO]-	241.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	2.01 minutes	32390414
Predicted by Siyang on May 30, 2022	12.5636 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.19 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	530.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	883.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	256.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	34.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	219.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	97.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	406.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	346.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1068.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	741.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	98.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1103.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	308.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	442.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	655.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	616.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	631.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Neolactotetraose	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O	4505.7	Standard polar	33892256
Neolactotetraose	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O	5022.3	Standard non polar	33892256
Neolactotetraose	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O	5751.4	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 - Neolactotetraose GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolactotetraose GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolactotetraose GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolactotetraose GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolactotetraose GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolactotetraose GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolactotetraose GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolactotetraose GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolactotetraose GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolactotetraose GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolactotetraose GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolactotetraose GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolactotetraose GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolactotetraose GC-MS (TMS_1_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolactotetraose GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolactotetraose GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolactotetraose GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolactotetraose GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolactotetraose GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolactotetraose GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolactotetraose GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolactotetraose GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolactotetraose GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolactotetraose GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolactotetraose GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	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 - Neolactotetraose 10V, Positive-QTOF	splash10-0a4l-0004034900-16054e9d7f89f9d98131	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neolactotetraose 20V, Positive-QTOF	splash10-054p-0204049300-1a81876938a3915e1a6b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neolactotetraose 40V, Positive-QTOF	splash10-029t-9400136000-b29b059cf9da831bce48	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neolactotetraose 10V, Negative-QTOF	splash10-0a4j-1000009600-6aab2a0e0fbe18f02e3b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neolactotetraose 20V, Negative-QTOF	splash10-0bvi-6702019200-22402278dcf6155c35a8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neolactotetraose 40V, Negative-QTOF	splash10-052f-9100132000-8f6ec29931c13ab9ba56	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Breast Milk

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Breast Milk	Detected and Quantified	353.292(0-1172.93) uM	Adult (>18 years old)	Female	Normal	11787692	details
Breast Milk	Detected and Quantified	121 +/- 67.5 uM	Adult (>18 years old)	Female	Normal	24027187	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

FDB112368

KNApSAcK ID

Not Available

Chemspider ID

10279537

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21670519

PDB ID

Not Available

ChEBI ID

61844

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Aly M R; Ibrahim el-S I; Ashry el-S H; Schmidt R R Synthesis of lacto-N-neotetraose and lacto-N-tetraose using the dimethylmaleoyl group as amino protective group. Carbohydrate research (1999), 316(1-4), 121-32.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Aly MR, Ibrahim el-S I, Ashry el-S H, Schmidt RR: Synthesis of lacto-N-neotetraose and lacto-N-tetraose using the dimethylmaleoyl group as amino protective group. Carbohydr Res. 1999 Mar 31;316(1-4):121-32. [PubMed:10420591 ]
Bush CA, Panitch MM, Dua VK, Rohr TE: Carbon nuclear magnetic resonance spectra of oligosaccharides isolated from human milk and ovarian cyst mucin. Anal Biochem. 1985 Feb 15;145(1):124-36. [PubMed:2988366 ]
Erney RM, Malone WT, Skelding MB, Marcon AA, Kleman-Leyer KM, O'Ryan ML, Ruiz-Palacios G, Hilty MD, Pickering LK, Prieto PA: Variability of human milk neutral oligosaccharides in a diverse population. J Pediatr Gastroenterol Nutr. 2000 Feb;30(2):181-92. [PubMed:10697138 ]
Hengge UR, Kirschfink M, Konig AL, Nicklas W, Roelcke D: Characterization of I/F1 glycoprotein as a receptor for Mycoplasma pneumoniae. Infect Immun. 1992 Jan;60(1):79-83. [PubMed:1370278 ]
Tsai CM: Molecular mimicry of host structures by lipooligosaccharides of Neisseria meningitidis: characterization of sialylated and nonsialylated lacto-N-neotetraose (Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc) structures in lipooligosaccharides using monoclonal antibodies and specific lectins. Adv Exp Med Biol. 2001;491:525-42. doi: 10.1007/978-1-4615-1267-7_35. [PubMed:14533820 ]
Gulati S, Cox A, Lewis LA, Michael FS, Li J, Boden R, Ram S, Rice PA: Enhanced factor H binding to sialylated Gonococci is restricted to the sialylated lacto-N-neotetraose lipooligosaccharide species: implications for serum resistance and evidence for a bifunctional lipooligosaccharide sialyltransferase in Gonococci. Infect Immun. 2005 Nov;73(11):7390-7. doi: 10.1128/IAI.73.11.7390-7397.2005. [PubMed:16239538 ]
Steeghs L, van Vliet SJ, Uronen-Hansson H, van Mourik A, Engering A, Sanchez-Hernandez M, Klein N, Callard R, van Putten JP, van der Ley P, van Kooyk Y, van de Winkel JG: Neisseria meningitidis expressing lgtB lipopolysaccharide targets DC-SIGN and modulates dendritic cell function. Cell Microbiol. 2006 Feb;8(2):316-25. doi: 10.1111/j.1462-5822.2005.00623.x. [PubMed:16441441 ]
Estabrook MM, Jarvis GA, McLeod Griffiss J: Affinity-purified human immunoglobulin G that binds a lacto-N-neotetraose-dependent lipooligosaccharide structure is bactericidal for serogroup B Neisseria meningitidis. Infect Immun. 2007 Feb;75(2):1025-33. doi: 10.1128/IAI.00882-06. Epub 2006 Nov 13. [PubMed:17101655 ]
Madico G, Ngampasutadol J, Gulati S, Vogel U, Rice PA, Ram S: Factor H binding and function in sialylated pathogenic neisseriae is influenced by gonococcal, but not meningococcal, porin. J Immunol. 2007 Apr 1;178(7):4489-97. doi: 10.4049/jimmunol.178.7.4489. [PubMed:17372007 ]
Tsai CM, Civin CI: Eight lipooligosaccharides of Neisseria meningitidis react with a monoclonal antibody which binds lacto-N-neotetraose (Gal beta 1-4GlcNAc beta 1-3Gal beta 1-4Glc). Infect Immun. 1991 Oct;59(10):3604-9. [PubMed:1910009 ]
Latov N, Hays AP, Donofrio PD, Liao J, Ito H, McGinnis S, Konstadoulakis M, Freddo L, Shy ME, et al.: Monoclonal IgM with unique specificity to gangliosides GM1 and GD1b and to lacto-N-tetraose associated with human motor neuron disease. Neurology. 1988 May;38(5):763-8. doi: 10.1212/wnl.38.5.763. [PubMed:2452383 ]
Gooi HC, Veyrieres A, Alais J, Scudder P, Hounsell EF, Feizi T: Further studies of the specificities of monoclonal anti-i and anti-I antibodies using chemically synthesized, linear oligosaccharides of the poly-N-acetyllactosamine series. Mol Immunol. 1984 Nov;21(11):1099-104. [PubMed:6083447 ]
Cheetham NW, Dube VE: Preparation of lacto-N-neotetraose from human milk by high-performance liquid chromatography. J Chromatogr. 1983 Jun 24;262:426-30. [PubMed:6874813 ]
Wikstrand CJ, Longee DC, McLendon RE, Fuller GN, Friedman HS, Fredman P, Svennerholm L, Bigner DD: Lactotetraose series ganglioside 3',6'-isoLD1 in tumors of central nervous and other systems in vitro and in vivo. Cancer Res. 1993 Jan 1;53(1):120-6. [PubMed:8416736 ]
Garin-Chesa P, Rettig WJ: Immunohistochemical analysis of LNT, NeuAc2----3LNT, and Lex carbohydrate antigens in human tumors and normal tissues. Am J Pathol. 1989 Jun;134(6):1315-27. [PubMed:2474254 ]
Spitalnik SL, Schwartz JF, Magnani JL, Roberts DD, Spitalnik PF, Civin CI, Ginsburg V: Anti-My-28, an antigranulocyte mouse monoclonal antibody, binds to a sugar sequence in lacto-N-neotetraose. Blood. 1985 Aug;66(2):319-26. [PubMed:3926023 ]
Kabat EA, Liao J, Shyong J, Osserman EF: A monoclonal IgM lambda macroglobulin with specificity for lacto-N-tetraose in a patient with bronchogenic carcinoma. J Immunol. 1982 Feb;128(2):540-4. [PubMed:6798116 ]
Feizi T, Solomon JC, Yuen CT, Jeng KC, Frigeri LG, Hsu DK, Liu FT: The adhesive specificity of the soluble human lectin, IgE-binding protein, toward lipid-linked oligosaccharides. Presence of the blood group A, B, B-like, and H monosaccharides confers a binding activity to tetrasaccharide (lacto-N-tetraose and lacto-N-neotetraose) backbones. Biochemistry. 1994 May 24;33(20):6342-9. doi: 10.1021/bi00186a038. [PubMed:8193150 ]
Estabrook MM, Griffiss JM, Jarvis GA: Sialylation of Neisseria meningitidis lipooligosaccharide inhibits serum bactericidal activity by masking lacto-N-neotetraose. Infect Immun. 1997 Nov;65(11):4436-44. [PubMed:9353017 ]

Enzymes

Enzyme Details

1. Alpha-(1,3)-fucosyltransferase

General function:: Involved in fucosyltransferase activity
Specific function:: Transfers a fucose to lacto-N-neotetraose but not to either alpha2,3-sialyl lacto-N-neotetraose or lacto-N-tetraose. Can catalyze the last step in the biosynthesis of Lewis antigen, the addition of a fucose to precursor polysaccharides
Gene Name:: FUT9
Uniprot ID:: Q9Y231
Molecular weight:: 42040.7

Showing metabocard for Neolactotetraose (HMDB0006567)

MOL for HMDB0006567 (Neolactotetraose)

3D MOL for HMDB0006567 (Neolactotetraose)

3D SDF for HMDB0006567 (Neolactotetraose)

3D-SDF for HMDB0006567 (Neolactotetraose)

PDB for HMDB0006567 (Neolactotetraose)

3D PDB for HMDB0006567 (Neolactotetraose)

SMILES for HMDB0006567 (Neolactotetraose)

INCHI for HMDB0006567 (Neolactotetraose)

Structure for HMDB0006567 (Neolactotetraose)

3D Structure for HMDB0006567 (Neolactotetraose)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes