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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2007-06-28 11:24:29 UTC

Update Date

2021-09-14 15:40:24 UTC

HMDB ID

HMDB0006705

Secondary Accession Numbers

HMDB06705

Metabolite Identification

Common Name

Lacto-n-fucopentaose I

Description

Lacto-n-fucopentaose I is an oligosaccharide found in human milk and other biofluids. Oligosaccharides of the blood group family decorate diverse glycoproteins and glycolipids on the surface of cells. Lacto-n-fucopentaose I and its sulfated and sialylated analogs, SuLNFPI and SLNFPI, are potent oligosaccharide ligands for the animal lectins, E- and L-selectin, and the natural killer cell receptor, NKR-P1. Burkinabe women show lower concentrations of lacto-n-fucopentaose I while Italian women show a higher concentrations of lacto-n-fucopentaose I. Lacto-n-fucopentaose I inhibits blastocyst attachment to uterine epithelial cells in vitro; component(s) carrying LNF-1 in the secretion might be regulatory molecules helping to secure the proper time for implantation. (PMID: 8639679 , 16954962 , 1802622 , 3927775 , 2988366 ).

Structure

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


  Mrv0541 02231220492D          

 58 61  0  0  1  0            999 V2000
   14.5058   -4.1575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5058   -4.9825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2194   -5.3950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9317   -4.9825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9317   -4.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2194   -3.7463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6467   -5.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3617   -4.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0768   -5.3950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.7905   -4.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7905   -4.1588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0768   -3.7477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3617   -4.1588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0768   -7.2926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3617   -7.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6467   -7.2940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9331   -7.7052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9331   -8.5302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6467   -8.9427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3617   -8.5302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6467  -11.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3617  -11.9273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3617  -12.7524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0754  -13.1649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.7877  -12.7524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7877  -11.9273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0754  -11.5162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0754  -13.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7905  -14.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7905  -15.2275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5055  -13.9899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2205  -14.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5055  -13.1649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9356  -13.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2205  -15.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6506  -14.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0754  -15.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5055  -15.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3604  -15.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2194   -2.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7921   -3.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7908   -5.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2194   -6.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6481   -3.7463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0768   -2.9227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5041   -3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2191   -4.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6413   -6.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0768   -8.9427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2194   -7.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5044   -7.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0754  -10.6911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6467  -13.1649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5028  -11.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2178  -11.9273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7918   -7.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7918   -8.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5055   -8.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  1  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  1  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  6  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  1  6  0  0  0
 32 34  1  0  0  0  0
 32 35  1  6  0  0  0
 34 36  2  0  0  0  0
 30 37  1  0  0  0  0
 30 38  1  6  0  0  0
 37 39  1  0  0  0  0
  6 40  1  6  0  0  0
  1 41  1  6  0  0  0
  2 42  1  6  0  0  0
  3 43  1  1  0  0  0
 13 44  1  1  0  0  0
 12 45  1  1  0  0  0
 11 46  1  1  0  0  0
 46 47  1  0  0  0  0
 16 48  1  1  0  0  0
 20 49  1  1  0  0  0
 17 50  1  6  0  0  0
 50 51  1  0  0  0  0
 27 52  1  1  0  0  0
 23 53  1  6  0  0  0
 26 54  1  1  0  0  0
 54 55  1  0  0  0  0
 49 57  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
M  END

HMDB0006705
     RDKit          3D
Lacto-n-fucopentaose I
113116  0  0  0  0  0  0  0  0999 V2000
    0.4022    2.2831   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663    0.9927   -1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1174    0.9822   -2.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -0.2170   -0.2615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293   -1.4590   -0.9505 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5540   -2.0866   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042   -1.2184   -0.4749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -1.1787    0.7501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5145   -1.6345    0.7808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9126   -1.9991    2.0446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4149   -2.1992    2.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7576   -3.2007    1.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931   -1.1381    3.1581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5854   -0.3861    3.5929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3626   -0.1940    2.9124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4214    0.9539    3.6991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2246    0.1784    1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764    0.8325    0.9967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1514    2.1227    0.5330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8970    2.9767    1.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1327    3.3253    0.8477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1727    4.5676    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8323    2.1567    0.2214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1617    2.4614   -0.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0686    1.7312   -0.9946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6375    2.2905   -2.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6286    2.1854   -0.8961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8934    1.2983   -1.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388   -3.2176   -1.5521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7137   -4.1250   -1.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4572   -3.8499   -1.9586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2178   -3.7403   -3.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928   -3.9964   -4.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671   -3.5947   -1.2894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8114   -2.4671   -0.5644 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0566   -1.8726   -0.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322   -1.7806    0.4076 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0542   -2.6852    0.3842 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7457   -3.9931    0.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9421   -2.1599   -0.7293 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8405   -3.0322   -1.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477   -3.0967   -2.4707 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5306   -0.8692   -1.1102 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432   -0.1053    0.0580 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6226    1.2529   -0.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7961    1.8076    0.3210 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4685    3.0087    1.1507 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5410    3.5975    1.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4136    2.7425    2.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0098    3.9442    2.8111 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5951    2.1909   -0.9529 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7623    0.9865   -1.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9327    2.7201   -0.5477 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6001    1.8150    0.2851 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7758    2.9183   -1.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8040    2.2720   -1.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2840   -0.4061    0.8223 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5039   -0.3621    2.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5926    2.7216   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0072    2.9894   -0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846    2.0968    0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363   -0.2371    0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348   -1.2883   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157   -2.5706    0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6328   -1.9222    1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4872   -3.0344    2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8022   -2.4670    3.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9629   -1.2929    1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0448   -3.8865    1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1954   -1.7645    4.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7106   -0.4183    4.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3765   -0.6722    3.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1425    1.7146    3.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093    0.7585    1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0573    2.2884    0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7423    3.5719    1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2047    5.0811   -0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5583    4.3180   -0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8827    5.3501    0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8466    1.3112    0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6485    1.6910   -0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0881    0.6264   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2692    1.6174   -2.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4788    3.1879   -1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3820    0.4471   -1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739   -2.7285   -2.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762   -4.3706   -0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476   -4.9792   -1.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4844   -4.5655   -3.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942   -2.8122   -3.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7095   -3.1483   -4.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7398   -2.7265    0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -2.1917    1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -2.6196    1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878   -4.5834    0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9901   -2.1845   -0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4618   -2.6185   -2.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961   -4.0712   -1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5965   -3.6288   -3.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4140   -0.4656    0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3718    1.0814    0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0210    3.8219    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7190    3.2281    2.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4880    2.3265    1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.0637    2.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541    3.9613    3.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9893    2.8559   -1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1066    1.1721   -2.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8367    3.6793   -0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4237    2.1929    0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4753    3.6421   -2.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502    0.3857    0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7247   -1.2640    2.5220 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
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
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 25 26  1  0
 25 27  1  0
 27 28  1  0
  6 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
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 35 36  1  0
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 38 40  1  0
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 51 53  1  0
 53 54  1  0
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 55 56  2  0
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 35  5  1  0
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 17  8  1  0
 27 19  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  4 62  1  0
  5 63  1  6
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 32 90  1  0
 33 91  1  0
 35 92  1  1
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 38 94  1  1
 39 95  1  0
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 41 97  1  0
 41 98  1  0
 42 99  1  0
 44100  1  1
 46101  1  1
 47102  1  6
 48103  1  0
 49104  1  0
 49105  1  0
 50106  1  0
 51107  1  6
 52108  1  0
 53109  1  1
 54110  1  0
 55111  1  0
 57112  1  1
 58113  1  0
M  END


  Mrv0541 02231220492D          

 58 61  0  0  1  0            999 V2000
   14.5058   -4.1575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5058   -4.9825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2194   -5.3950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9317   -4.9825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9317   -4.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2194   -3.7463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6467   -5.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3617   -4.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0768   -5.3950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.7905   -4.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7905   -4.1588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0768   -3.7477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3617   -4.1588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0768   -7.2926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3617   -7.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6467   -7.2940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9331   -7.7052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   18.0754  -13.1649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.7905  -15.2275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   20.2205  -14.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5055  -13.1649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6506  -14.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0754  -15.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5055  -15.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3604  -15.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2194   -2.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7921   -3.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7908   -5.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2194   -6.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6481   -3.7463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0768   -2.9227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5041   -3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2191   -4.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6413   -6.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0768   -8.9427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2194   -7.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5044   -7.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0754  -10.6911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6467  -13.1649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5028  -11.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2178  -11.9273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7918   -7.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7918   -8.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5055   -8.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  1  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  1  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  6  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  1  6  0  0  0
 32 34  1  0  0  0  0
 32 35  1  6  0  0  0
 34 36  2  0  0  0  0
 30 37  1  0  0  0  0
 30 38  1  6  0  0  0
 37 39  1  0  0  0  0
  6 40  1  6  0  0  0
  1 41  1  6  0  0  0
  2 42  1  6  0  0  0
  3 43  1  1  0  0  0
 13 44  1  1  0  0  0
 12 45  1  1  0  0  0
 11 46  1  1  0  0  0
 46 47  1  0  0  0  0
 16 48  1  1  0  0  0
 20 49  1  1  0  0  0
 17 50  1  6  0  0  0
 50 51  1  0  0  0  0
 27 52  1  1  0  0  0
 23 53  1  6  0  0  0
 26 54  1  1  0  0  0
 54 55  1  0  0  0  0
 49 57  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006705

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1O[C@@H](OC2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2OC2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H55NO25/c1-8-16(42)21(47)23(49)30(51-8)58-28-22(48)18(44)12(5-36)54-32(28)56-26-15(33-9(2)39)29(52-13(6-37)19(26)45)57-27-20(46)14(7-38)53-31(24(27)50)55-25(11(41)4-35)17(43)10(40)3-34/h3,8,10-32,35-38,40-50H,4-7H2,1-2H3,(H,33,39)/t8-,10-,11+,12+,13+,14+,15+,16+,17+,18-,19+,20-,21+,22-,23-,24+,25+,26?,27-,28?,29-,30-,31-,32-/m0/s1

> <INCHI_KEY>
DTVXXTISAIGIBA-GZPGEGJMSA-N

> <FORMULA>
C32H55NO25

> <MOLECULAR_WEIGHT>
853.7708

> <EXACT_MASS>
853.306316315

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
80.06611098336651

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-4-{[(2R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

> <ALOGPS_LOGP>
-2.21

> <JCHEM_LOGP>
-9.892828372666663

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.758121675550337

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.423192455640555

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676506702989518

> <JCHEM_POLAR_SURFACE_AREA>
423.46000000000004

> <JCHEM_REFRACTIVITY>
176.55640000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-4-{[(2R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006705
     RDKit          3D
Lacto-n-fucopentaose I
113116  0  0  0  0  0  0  0  0999 V2000
    0.4022    2.2831   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663    0.9927   -1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1174    0.9822   -2.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -0.2170   -0.2615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293   -1.4590   -0.9505 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5540   -2.0866   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042   -1.2184   -0.4749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -1.1787    0.7501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5145   -1.6345    0.7808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9126   -1.9991    2.0446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4149   -2.1992    2.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7576   -3.2007    1.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931   -1.1381    3.1581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5854   -0.3861    3.5929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3626   -0.1940    2.9124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4214    0.9539    3.6991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2246    0.1784    1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764    0.8325    0.9967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1514    2.1227    0.5330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8970    2.9767    1.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1327    3.3253    0.8477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1727    4.5676    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8323    2.1567    0.2214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1617    2.4614   -0.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0686    1.7312   -0.9946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6375    2.2905   -2.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6286    2.1854   -0.8961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8934    1.2983   -1.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388   -3.2176   -1.5521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7137   -4.1250   -1.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4572   -3.8499   -1.9586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2178   -3.7403   -3.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928   -3.9964   -4.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671   -3.5947   -1.2894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8114   -2.4671   -0.5644 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0566   -1.8726   -0.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322   -1.7806    0.4076 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0542   -2.6852    0.3842 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7457   -3.9931    0.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9421   -2.1599   -0.7293 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8405   -3.0322   -1.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477   -3.0967   -2.4707 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5306   -0.8692   -1.1102 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432   -0.1053    0.0580 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6226    1.2529   -0.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7961    1.8076    0.3210 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4685    3.0087    1.1507 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5410    3.5975    1.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4136    2.7425    2.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0098    3.9442    2.8111 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5951    2.1909   -0.9529 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7623    0.9865   -1.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9327    2.7201   -0.5477 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6001    1.8150    0.2851 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7758    2.9183   -1.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8040    2.2720   -1.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2840   -0.4061    0.8223 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5039   -0.3621    2.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5926    2.7216   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0072    2.9894   -0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846    2.0968    0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363   -0.2371    0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348   -1.2883   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157   -2.5706    0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6328   -1.9222    1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4872   -3.0344    2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8022   -2.4670    3.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9629   -1.2929    1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0448   -3.8865    1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1954   -1.7645    4.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7106   -0.4183    4.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3765   -0.6722    3.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1425    1.7146    3.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093    0.7585    1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0573    2.2884    0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7423    3.5719    1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2047    5.0811   -0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5583    4.3180   -0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8827    5.3501    0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8466    1.3112    0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6485    1.6910   -0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0881    0.6264   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2692    1.6174   -2.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4788    3.1879   -1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3820    0.4471   -1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739   -2.7285   -2.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762   -4.3706   -0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476   -4.9792   -1.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4844   -4.5655   -3.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942   -2.8122   -3.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7095   -3.1483   -4.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7398   -2.7265    0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -2.1917    1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -2.6196    1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878   -4.5834    0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9901   -2.1845   -0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4618   -2.6185   -2.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961   -4.0712   -1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5965   -3.6288   -3.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4140   -0.4656    0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3718    1.0814    0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0210    3.8219    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7190    3.2281    2.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4880    2.3265    1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.0637    2.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541    3.9613    3.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9893    2.8559   -1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1066    1.1721   -2.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8367    3.6793   -0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4237    2.1929    0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4753    3.6421   -2.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502    0.3857    0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7247   -1.2640    2.5220 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
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M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      27.077  -7.761   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.077  -9.301   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.410 -10.071   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.739  -9.301   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      29.739  -7.761   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      28.410  -6.993   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      31.074 -10.071   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      32.409  -9.301   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.743 -10.071   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      35.076  -9.301   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      35.076  -7.763   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      33.743  -6.996   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.409  -7.763   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      33.743 -13.613   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      32.409 -14.383   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.074 -13.615   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.742 -14.383   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      29.742 -15.923   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      31.074 -16.693   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.409 -15.923   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      31.074 -21.494   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      32.409 -22.264   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.409 -23.804   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      33.741 -24.574   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      35.070 -23.804   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      35.070 -22.264   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      33.741 -21.497   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      33.741 -26.114   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      35.076 -26.884   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      35.076 -28.425   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      36.410 -26.114   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      37.745 -26.884   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      36.410 -24.574   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      39.080 -26.114   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      37.745 -28.425   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      40.414 -26.884   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      33.741 -29.195   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      36.410 -29.195   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      32.406 -28.425   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      28.410  -5.453   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      25.745  -6.991   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      25.743 -10.071   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      28.410 -11.611   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      31.076  -6.993   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      33.743  -5.456   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      36.408  -6.993   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      37.742  -7.763   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      31.064 -12.322   0.000  0.00  0.00           O+0
HETATM   49  N   UNK     0      33.743 -16.693   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      28.410 -13.613   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      27.075 -14.383   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      33.741 -19.957   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      31.074 -24.574   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      36.405 -21.494   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      37.740 -22.264   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      35.078 -14.383   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      35.078 -15.923   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      36.410 -16.693   0.000  0.00  0.00           O+0
CONECT    1    2    6   41                                                  
CONECT    2    1    3   42                                                  
CONECT    3    2    4   43                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1   40                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   46                                                  
CONECT   12   11   13   45                                                  
CONECT   13   12    8   44                                                  
CONECT   14    9   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   48                                                  
CONECT   17   16   18   50                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   15   49                                                  
CONECT   21   19   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   53                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   54                                                  
CONECT   27   26   22   52                                                  
CONECT   28   24   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29   37   38                                                  
CONECT   31   29   32   33                                                  
CONECT   32   31   34   35                                                  
CONECT   33   31                                                            
CONECT   34   32   36                                                       
CONECT   35   32                                                            
CONECT   36   34                                                            
CONECT   37   30   39                                                       
CONECT   38   30                                                            
CONECT   39   37                                                            
CONECT   40    6                                                            
CONECT   41    1                                                            
CONECT   42    2                                                            
CONECT   43    3                                                            
CONECT   44   13                                                            
CONECT   45   12                                                            
CONECT   46   11   47                                                       
CONECT   47   46                                                            
CONECT   48   16                                                            
CONECT   49   20   57                                                       
CONECT   50   17   51                                                       
CONECT   51   50                                                            
CONECT   52   27                                                            
CONECT   53   23                                                            
CONECT   54   26   55                                                       
CONECT   55   54                                                            
CONECT   56   57                                                            
CONECT   57   49   56   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  122    0
END

COMPND    HMDB0006705
HETATM    1  C1  UNL     1       0.402   2.283  -0.273  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.166   0.993  -1.006  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.117   0.982  -2.245  1.00  0.00           O  
HETATM    4  N1  UNL     1      -0.001  -0.217  -0.261  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.229  -1.459  -0.951  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.554  -2.087  -0.564  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.604  -1.218  -0.475  1.00  0.00           O  
HETATM    8  C5  UNL     1      -3.200  -1.179   0.750  1.00  0.00           C  
HETATM    9  O3  UNL     1      -4.515  -1.634   0.781  1.00  0.00           O  
HETATM   10  C6  UNL     1      -4.913  -1.999   2.045  1.00  0.00           C  
HETATM   11  C7  UNL     1      -6.415  -2.199   2.007  1.00  0.00           C  
HETATM   12  O4  UNL     1      -6.758  -3.201   1.091  1.00  0.00           O  
HETATM   13  C8  UNL     1      -4.493  -1.138   3.158  1.00  0.00           C  
HETATM   14  O5  UNL     1      -5.585  -0.386   3.593  1.00  0.00           O  
HETATM   15  C9  UNL     1      -3.363  -0.194   2.912  1.00  0.00           C  
HETATM   16  O6  UNL     1      -3.421   0.954   3.699  1.00  0.00           O  
HETATM   17  C10 UNL     1      -3.225   0.178   1.419  1.00  0.00           C  
HETATM   18  O7  UNL     1      -4.376   0.833   0.997  1.00  0.00           O  
HETATM   19  C11 UNL     1      -4.151   2.123   0.533  1.00  0.00           C  
HETATM   20  O8  UNL     1      -4.897   2.977   1.296  1.00  0.00           O  
HETATM   21  C12 UNL     1      -6.133   3.325   0.848  1.00  0.00           C  
HETATM   22  C13 UNL     1      -6.173   4.568   0.011  1.00  0.00           C  
HETATM   23  C14 UNL     1      -6.832   2.157   0.221  1.00  0.00           C  
HETATM   24  O9  UNL     1      -8.162   2.461  -0.075  1.00  0.00           O  
HETATM   25  C15 UNL     1      -6.069   1.731  -0.995  1.00  0.00           C  
HETATM   26  O10 UNL     1      -6.637   2.290  -2.123  1.00  0.00           O  
HETATM   27  C16 UNL     1      -4.629   2.185  -0.896  1.00  0.00           C  
HETATM   28  O11 UNL     1      -3.893   1.298  -1.700  1.00  0.00           O  
HETATM   29  C17 UNL     1      -1.739  -3.218  -1.552  1.00  0.00           C  
HETATM   30  O12 UNL     1      -2.714  -4.125  -1.144  1.00  0.00           O  
HETATM   31  C18 UNL     1      -0.457  -3.850  -1.959  1.00  0.00           C  
HETATM   32  C19 UNL     1      -0.218  -3.740  -3.469  1.00  0.00           C  
HETATM   33  O13 UNL     1      -1.393  -3.996  -4.171  1.00  0.00           O  
HETATM   34  O14 UNL     1       0.667  -3.595  -1.289  1.00  0.00           O  
HETATM   35  C20 UNL     1       0.811  -2.467  -0.564  1.00  0.00           C  
HETATM   36  O15 UNL     1       2.057  -1.873  -0.689  1.00  0.00           O  
HETATM   37  C21 UNL     1       2.832  -1.781   0.408  1.00  0.00           C  
HETATM   38  C22 UNL     1       4.054  -2.685   0.384  1.00  0.00           C  
HETATM   39  O16 UNL     1       3.746  -3.993   0.071  1.00  0.00           O  
HETATM   40  C23 UNL     1       4.942  -2.160  -0.729  1.00  0.00           C  
HETATM   41  C24 UNL     1       4.840  -3.032  -1.964  1.00  0.00           C  
HETATM   42  O17 UNL     1       3.548  -3.097  -2.471  1.00  0.00           O  
HETATM   43  O18 UNL     1       4.531  -0.869  -1.110  1.00  0.00           O  
HETATM   44  C25 UNL     1       4.543  -0.105   0.058  1.00  0.00           C  
HETATM   45  O19 UNL     1       4.623   1.253  -0.218  1.00  0.00           O  
HETATM   46  C26 UNL     1       5.796   1.808   0.321  1.00  0.00           C  
HETATM   47  C27 UNL     1       5.468   3.009   1.151  1.00  0.00           C  
HETATM   48  O20 UNL     1       6.541   3.597   1.781  1.00  0.00           O  
HETATM   49  C28 UNL     1       4.414   2.742   2.190  1.00  0.00           C  
HETATM   50  O21 UNL     1       4.010   3.944   2.811  1.00  0.00           O  
HETATM   51  C29 UNL     1       6.595   2.191  -0.953  1.00  0.00           C  
HETATM   52  O22 UNL     1       6.762   0.986  -1.702  1.00  0.00           O  
HETATM   53  C30 UNL     1       7.933   2.720  -0.548  1.00  0.00           C  
HETATM   54  O23 UNL     1       8.600   1.815   0.285  1.00  0.00           O  
HETATM   55  C31 UNL     1       8.776   2.918  -1.770  1.00  0.00           C  
HETATM   56  O24 UNL     1       9.804   2.272  -1.936  1.00  0.00           O  
HETATM   57  C32 UNL     1       3.284  -0.406   0.822  1.00  0.00           C  
HETATM   58  O25 UNL     1       3.504  -0.362   2.209  1.00  0.00           O  
HETATM   59  H1  UNL     1      -0.593   2.722  -0.050  1.00  0.00           H  
HETATM   60  H2  UNL     1       1.007   2.989  -0.849  1.00  0.00           H  
HETATM   61  H3  UNL     1       0.885   2.097   0.696  1.00  0.00           H  
HETATM   62  H4  UNL     1       0.036  -0.237   0.772  1.00  0.00           H  
HETATM   63  H5  UNL     1      -0.235  -1.288  -2.027  1.00  0.00           H  
HETATM   64  H6  UNL     1      -1.416  -2.571   0.424  1.00  0.00           H  
HETATM   65  H7  UNL     1      -2.633  -1.922   1.394  1.00  0.00           H  
HETATM   66  H8  UNL     1      -4.487  -3.034   2.215  1.00  0.00           H  
HETATM   67  H9  UNL     1      -6.802  -2.467   3.024  1.00  0.00           H  
HETATM   68  H10 UNL     1      -6.963  -1.293   1.693  1.00  0.00           H  
HETATM   69  H11 UNL     1      -6.045  -3.887   1.095  1.00  0.00           H  
HETATM   70  H12 UNL     1      -4.195  -1.764   4.052  1.00  0.00           H  
HETATM   71  H13 UNL     1      -5.711  -0.418   4.573  1.00  0.00           H  
HETATM   72  H14 UNL     1      -2.376  -0.672   3.155  1.00  0.00           H  
HETATM   73  H15 UNL     1      -3.142   1.715   3.116  1.00  0.00           H  
HETATM   74  H16 UNL     1      -2.309   0.759   1.310  1.00  0.00           H  
HETATM   75  H17 UNL     1      -3.057   2.288   0.619  1.00  0.00           H  
HETATM   76  H18 UNL     1      -6.742   3.572   1.773  1.00  0.00           H  
HETATM   77  H19 UNL     1      -5.205   5.081  -0.069  1.00  0.00           H  
HETATM   78  H20 UNL     1      -6.558   4.318  -0.983  1.00  0.00           H  
HETATM   79  H21 UNL     1      -6.883   5.350   0.412  1.00  0.00           H  
HETATM   80  H22 UNL     1      -6.847   1.311   0.942  1.00  0.00           H  
HETATM   81  H23 UNL     1      -8.648   1.691  -0.424  1.00  0.00           H  
HETATM   82  H24 UNL     1      -6.088   0.626  -1.080  1.00  0.00           H  
HETATM   83  H25 UNL     1      -7.269   1.617  -2.501  1.00  0.00           H  
HETATM   84  H26 UNL     1      -4.479   3.188  -1.347  1.00  0.00           H  
HETATM   85  H27 UNL     1      -4.382   0.447  -1.853  1.00  0.00           H  
HETATM   86  H28 UNL     1      -2.174  -2.728  -2.475  1.00  0.00           H  
HETATM   87  H29 UNL     1      -2.676  -4.371  -0.206  1.00  0.00           H  
HETATM   88  H30 UNL     1      -0.648  -4.979  -1.829  1.00  0.00           H  
HETATM   89  H31 UNL     1       0.484  -4.565  -3.797  1.00  0.00           H  
HETATM   90  H32 UNL     1       0.294  -2.812  -3.758  1.00  0.00           H  
HETATM   91  H33 UNL     1      -1.710  -3.148  -4.580  1.00  0.00           H  
HETATM   92  H34 UNL     1       0.740  -2.726   0.540  1.00  0.00           H  
HETATM   93  H35 UNL     1       2.239  -2.192   1.282  1.00  0.00           H  
HETATM   94  H36 UNL     1       4.629  -2.620   1.322  1.00  0.00           H  
HETATM   95  H37 UNL     1       3.988  -4.583   0.850  1.00  0.00           H  
HETATM   96  H38 UNL     1       5.990  -2.184  -0.410  1.00  0.00           H  
HETATM   97  H39 UNL     1       5.462  -2.619  -2.788  1.00  0.00           H  
HETATM   98  H40 UNL     1       5.196  -4.071  -1.756  1.00  0.00           H  
HETATM   99  H41 UNL     1       3.597  -3.629  -3.301  1.00  0.00           H  
HETATM  100  H42 UNL     1       5.414  -0.466   0.650  1.00  0.00           H  
HETATM  101  H43 UNL     1       6.372   1.081   0.906  1.00  0.00           H  
HETATM  102  H44 UNL     1       5.021   3.822   0.487  1.00  0.00           H  
HETATM  103  H45 UNL     1       6.719   3.228   2.684  1.00  0.00           H  
HETATM  104  H46 UNL     1       3.488   2.326   1.739  1.00  0.00           H  
HETATM  105  H47 UNL     1       4.732   2.064   2.999  1.00  0.00           H  
HETATM  106  H48 UNL     1       4.254   3.961   3.763  1.00  0.00           H  
HETATM  107  H49 UNL     1       5.989   2.856  -1.568  1.00  0.00           H  
HETATM  108  H50 UNL     1       7.107   1.172  -2.590  1.00  0.00           H  
HETATM  109  H51 UNL     1       7.837   3.679  -0.050  1.00  0.00           H  
HETATM  110  H52 UNL     1       9.424   2.193   0.643  1.00  0.00           H  
HETATM  111  H53 UNL     1       8.475   3.642  -2.516  1.00  0.00           H  
HETATM  112  H54 UNL     1       2.550   0.386   0.527  1.00  0.00           H  
HETATM  113  H55 UNL     1       3.725  -1.264   2.522  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3    3    4
CONECT    4    5   62
CONECT    5    6   35   63
CONECT    6    7   29   64
CONECT    7    8
CONECT    8    9   17   65
CONECT    9   10
CONECT   10   11   13   66
CONECT   11   12   67   68
CONECT   12   69
CONECT   13   14   15   70
CONECT   14   71
CONECT   15   16   17   72
CONECT   16   73
CONECT   17   18   74
CONECT   18   19
CONECT   19   20   27   75
CONECT   20   21
CONECT   21   22   23   76
CONECT   22   77   78   79
CONECT   23   24   25   80
CONECT   24   81
CONECT   25   26   27   82
CONECT   26   83
CONECT   27   28   84
CONECT   28   85
CONECT   29   30   31   86
CONECT   30   87
CONECT   31   32   34   88
CONECT   32   33   89   90
CONECT   33   91
CONECT   34   35
CONECT   35   36   92
CONECT   36   37
CONECT   37   38   57   93
CONECT   38   39   40   94
CONECT   39   95
CONECT   40   41   43   96
CONECT   41   42   97   98
CONECT   42   99
CONECT   43   44
CONECT   44   45   57  100
CONECT   45   46
CONECT   46   47   51  101
CONECT   47   48   49  102
CONECT   48  103
CONECT   49   50  104  105
CONECT   50  106
CONECT   51   52   53  107
CONECT   52  108
CONECT   53   54   55  109
CONECT   54  110
CONECT   55   56   56  111
CONECT   57   58  112
CONECT   58  113
END

HMDB0006705
     RDKit          3D
Lacto-n-fucopentaose I
113116  0  0  0  0  0  0  0  0999 V2000
    0.4022    2.2831   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663    0.9927   -1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1174    0.9822   -2.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -0.2170   -0.2615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293   -1.4590   -0.9505 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5540   -2.0866   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042   -1.2184   -0.4749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -1.1787    0.7501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5145   -1.6345    0.7808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9126   -1.9991    2.0446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4149   -2.1992    2.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7576   -3.2007    1.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931   -1.1381    3.1581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5854   -0.3861    3.5929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3626   -0.1940    2.9124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4214    0.9539    3.6991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2246    0.1784    1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764    0.8325    0.9967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1514    2.1227    0.5330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8970    2.9767    1.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1327    3.3253    0.8477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1727    4.5676    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8323    2.1567    0.2214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1617    2.4614   -0.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0686    1.7312   -0.9946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6375    2.2905   -2.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6286    2.1854   -0.8961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8934    1.2983   -1.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388   -3.2176   -1.5521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7137   -4.1250   -1.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4572   -3.8499   -1.9586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2178   -3.7403   -3.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928   -3.9964   -4.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671   -3.5947   -1.2894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8114   -2.4671   -0.5644 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0566   -1.8726   -0.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322   -1.7806    0.4076 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0542   -2.6852    0.3842 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7457   -3.9931    0.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9421   -2.1599   -0.7293 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8405   -3.0322   -1.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477   -3.0967   -2.4707 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5306   -0.8692   -1.1102 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432   -0.1053    0.0580 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6226    1.2529   -0.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7961    1.8076    0.3210 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4685    3.0087    1.1507 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5410    3.5975    1.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4136    2.7425    2.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0098    3.9442    2.8111 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5951    2.1909   -0.9529 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7623    0.9865   -1.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9327    2.7201   -0.5477 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6001    1.8150    0.2851 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7758    2.9183   -1.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8040    2.2720   -1.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2840   -0.4061    0.8223 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5039   -0.3621    2.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5926    2.7216   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0072    2.9894   -0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846    2.0968    0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363   -0.2371    0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348   -1.2883   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157   -2.5706    0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6328   -1.9222    1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4872   -3.0344    2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8022   -2.4670    3.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9629   -1.2929    1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0448   -3.8865    1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1954   -1.7645    4.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7106   -0.4183    4.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3765   -0.6722    3.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1425    1.7146    3.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093    0.7585    1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0573    2.2884    0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7423    3.5719    1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2047    5.0811   -0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5583    4.3180   -0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8827    5.3501    0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8466    1.3112    0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6485    1.6910   -0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0881    0.6264   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2692    1.6174   -2.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4788    3.1879   -1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3820    0.4471   -1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739   -2.7285   -2.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762   -4.3706   -0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476   -4.9792   -1.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4844   -4.5655   -3.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942   -2.8122   -3.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7095   -3.1483   -4.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7398   -2.7265    0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -2.1917    1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -2.6196    1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878   -4.5834    0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9901   -2.1845   -0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4618   -2.6185   -2.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961   -4.0712   -1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5965   -3.6288   -3.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4140   -0.4656    0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3718    1.0814    0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0210    3.8219    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7190    3.2281    2.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4880    2.3265    1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.0637    2.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541    3.9613    3.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9893    2.8559   -1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1066    1.1721   -2.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8367    3.6793   -0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4237    2.1929    0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4753    3.6421   -2.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502    0.3857    0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7247   -1.2640    2.5220 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
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  6 29  1  0
 29 30  1  0
 29 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
 38 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 46 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  2  0
 44 57  1  0
 57 58  1  0
 35  5  1  0
 57 37  1  0
 17  8  1  0
 27 19  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  4 62  1  0
  5 63  1  6
  6 64  1  0
  8 65  1  1
 10 66  1  1
 11 67  1  0
 11 68  1  0
 12 69  1  0
 13 70  1  1
 14 71  1  0
 15 72  1  1
 16 73  1  0
 17 74  1  0
 19 75  1  6
 21 76  1  1
 22 77  1  0
 22 78  1  0
 22 79  1  0
 23 80  1  1
 24 81  1  0
 25 82  1  6
 26 83  1  0
 27 84  1  6
 28 85  1  0
 29 86  1  6
 30 87  1  0
 31 88  1  6
 32 89  1  0
 32 90  1  0
 33 91  1  0
 35 92  1  1
 37 93  1  1
 38 94  1  1
 39 95  1  0
 40 96  1  1
 41 97  1  0
 41 98  1  0
 42 99  1  0
 44100  1  1
 46101  1  1
 47102  1  6
 48103  1  0
 49104  1  0
 49105  1  0
 50106  1  0
 51107  1  6
 52108  1  0
 53109  1  1
 54110  1  0
 55111  1  0
 57112  1  1
 58113  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
lacto-N-fuco-Pentaose I	HMDB
LNF 1	HMDB
LNF I	HMDB
LNFP I	HMDB
N-[(2S,3R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-4-{[(2R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate	Generator, HMDB

Chemical Formula

C₃₂H₅₅NO₂₅

Average Molecular Weight

853.7708

Monoisotopic Molecular Weight

853.306316315

IUPAC Name

N-[(2S,3R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-4-{[(2R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Traditional Name

CAS Registry Number

7578-25-8

SMILES

C[C@@H]1O[C@@H](OC2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2OC2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C32H55NO25/c1-8-16(42)21(47)23(49)30(51-8)58-28-22(48)18(44)12(5-36)54-32(28)56-26-15(33-9(2)39)29(52-13(6-37)19(26)45)57-27-20(46)14(7-38)53-31(24(27)50)55-25(11(41)4-35)17(43)10(40)3-34/h3,8,10-32,35-38,40-50H,4-7H2,1-2H3,(H,33,39)/t8-,10-,11+,12+,13+,14+,15+,16+,17+,18-,19+,20-,21+,22-,23-,24+,25+,26?,27-,28?,29-,30-,31-,32-/m0/s1

InChI Key

DTVXXTISAIGIBA-GZPGEGJMSA-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
Fatty acyl glycoside
N-acyl-alpha-hexosamine
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Beta-hydroxy aldehyde
Fatty acyl
Oxane
Acetamide
Alpha-hydroxyaldehyde
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Alcohol
Organic oxide
Carbonyl group
Organopnictogen compound
Aldehyde
Primary alcohol
Organic nitrogen compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Breast milk (HMDB: HMDB0006705)

Excreta

Biofluid or Excreta

Breast Milk (PMID: 11787692)

Source

Endogenous

Endogenous (HMDB: HMDB0006705)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
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)

Equine

Horse (FooDB: FOOD00378)

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)

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

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Baker	275.875	30932474

Predicted Molecular Properties

Property	Value	Source
Water Solubility	104 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-9.9	ChemAxon
logS	-0.91	ALOGPS
pKa (Strongest Acidic)	11.42	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	423.46 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	176.56 m³·mol⁻¹	ChemAxon
Polarizability	80.07 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]+	269.043	30932474
DeepCCS	[M-H]-	267.32	30932474
DeepCCS	[M-2H]-	301.352	30932474
DeepCCS	[M+Na]+	275.265	30932474
AllCCS	[M+H]+	264.4	32859911
AllCCS	[M+H-H2O]+	264.8	32859911
AllCCS	[M+NH4]+	264.1	32859911
AllCCS	[M+Na]+	263.9	32859911
AllCCS	[M-H]-	268.4	32859911
AllCCS	[M+Na-2H]-	271.9	32859911
AllCCS	[M+HCOO]-	275.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lacto-n-fucopentaose I	C[C@@H]1O[C@@H](OC2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2OC2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	4556.3	Standard polar	33892256
Lacto-n-fucopentaose I	C[C@@H]1O[C@@H](OC2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2OC2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	5719.6	Standard non polar	33892256
Lacto-n-fucopentaose I	C[C@@H]1O[C@@H](OC2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2OC2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	6569.5	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacto-n-fucopentaose I 10V, Positive-QTOF	splash10-01s6-1901064260-b850d4506c68ae23b85e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacto-n-fucopentaose I 20V, Positive-QTOF	splash10-01sl-3903053100-843ce6fc87bb82149f17	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacto-n-fucopentaose I 40V, Positive-QTOF	splash10-03e9-5901142210-9dcef2ef52d6b6dabcbe	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacto-n-fucopentaose I 10V, Negative-QTOF	splash10-0019-9404004680-cfea312901a010ffc3df	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacto-n-fucopentaose I 20V, Negative-QTOF	splash10-08ir-5904013250-2bcda8ccf32d0f157a66	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacto-n-fucopentaose I 40V, Negative-QTOF	splash10-03fr-5932200000-783cf0aae99e8b970083	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacto-n-fucopentaose I 10V, Negative-QTOF	splash10-0udi-3300002790-5636de176459b02ce309	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacto-n-fucopentaose I 20V, Negative-QTOF	splash10-0bvl-5200002940-bcab4b1d4b9bab38322b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacto-n-fucopentaose I 40V, Negative-QTOF	splash10-0a4i-9100000000-3b57957d9f2906046749	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacto-n-fucopentaose I 10V, Positive-QTOF	splash10-0l73-1200017090-299bba1644298b53180c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacto-n-fucopentaose I 20V, Positive-QTOF	splash10-0007-3201079000-1d80c2471306f799a46c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacto-n-fucopentaose I 40V, Positive-QTOF	splash10-000b-9300010100-3d28da60d5c2704681e9	2021-09-22	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	189 +/- 159 uM	Adult (>18 years old)	Female	Normal	24027187	details
Breast Milk	Detected and Quantified	995.584(0-3853.496) uM	Adult (>18 years old)	Both	Normal	11787692	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

FDB024034

KNApSAcK ID

Not Available

Chemspider ID

35016018

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53477883

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

Yamashita, Katsuko; Tachibana, Yoko; Kobata, Akira. Oligosaccharides of human milk: structures of three lacto-N-hexaose derivatives with H-haptenic structure. Archives of Biochemistry and Biophysics (1977), 182(2), 546-55.

Material Safety Data Sheet (MSDS)

Not Available

General References

Kogelberg H, Frenkiel TA, Homans SW, Lubineau A, Feizi T: Conformational studies on the selectin and natural killer cell receptor ligands sulfo- and sialyl-lacto-N-fucopentaoses (SuLNFPII and SLNFPII) using NMR spectroscopy and molecular dynamics simulations. Comparisons with the nonacidic parent molecule LNFPII. Biochemistry. 1996 Feb 13;35(6):1954-64. [PubMed:8639679 ]
Musumeci M, Simpore J, D'Agata A, Sotgiu S, Musumeci S: Oligosaccharides in colostrum of Italian and Burkinabe women. J Pediatr Gastroenterol Nutr. 2006 Sep;43(3):372-8. [PubMed:16954962 ]
Lindenberg S: Experimental studies on the initial trophoblast endometrial interaction. Dan Med Bull. 1991 Oct;38(5):371-80. [PubMed:1802622 ]
Rosenfelder G, Morgelin M, Chang JY, Schonenberger CA, Braun DG, Towbin H: Chromogenic labeling of monosaccharides using 4'-N,N-dimethylamino-4-aminoazobenzene. Anal Biochem. 1985 May 15;147(1):156-65. [PubMed:3927775 ]
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 ]

Showing metabocard for Lacto-n-fucopentaose I (HMDB0006705)

MOL for HMDB0006705 (Lacto-n-fucopentaose I)

3D MOL for HMDB0006705 (Lacto-n-fucopentaose I)

3D SDF for HMDB0006705 (Lacto-n-fucopentaose I)

3D-SDF for HMDB0006705 (Lacto-n-fucopentaose I)

PDB for HMDB0006705 (Lacto-n-fucopentaose I)

3D PDB for HMDB0006705 (Lacto-n-fucopentaose I)

SMILES for HMDB0006705 (Lacto-n-fucopentaose I)

INCHI for HMDB0006705 (Lacto-n-fucopentaose I)

Structure for HMDB0006705 (Lacto-n-fucopentaose I)

3D Structure for HMDB0006705 (Lacto-n-fucopentaose I)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra