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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2007-05-24 11:46:20 UTC

Update Date

2021-09-14 15:40:22 UTC

HMDB ID

HMDB0006577

Secondary Accession Numbers

HMDB06577

Metabolite Identification

Common Name

Lacto-N-fucopentaose-2

Description

Lacto-N-fucopentaose-2 is an oligosaccharide found in human milk and other biofluids. Lacto-N-fucopentaose-2 is an active pentasaccharide of the blood group Lewisa (Lea). Oligosaccharides of the blood group family decorate diverse glycoproteins and glycolipids on the surface of cells. Lacto-N-fucopentaose-2 and its sulfated and sialylated analogs, SuLNFPII and SLNFPII, are potent oligosaccharide ligands for the animal lectins, E- and L-selectin, and the natural killer cell receptor, NKR-P1. (PMID: 8639679 ).

Structure

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


  Mrv0541 02231220442D          

 58 61  0  0  1  0            999 V2000
   17.7065   -8.7098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7065   -6.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2774   -8.7098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1353   -7.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2774  -11.1847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4689   -5.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8498   -8.2973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8485  -11.1847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7065   -9.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8485   -9.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1353   -9.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5315   -4.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5643   -6.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7065   -3.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9931   -7.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0564   -3.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9931   -8.7098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7065  -12.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8189   -4.0913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5630   -8.2973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4195  -12.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2774  -12.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8485  -13.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2774  -13.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7051  -13.2473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2774   -7.0597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7065   -7.0597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4209   -7.4722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9920   -7.4722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9920   -8.2973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4209   -8.2973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2774   -9.5347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9920   -9.9472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5630   -9.9472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2940   -5.5202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8498   -7.4722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1353   -8.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9920  -10.7722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7065   -4.8059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5630  -10.7722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5643   -7.0597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2940   -4.0913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.2788   -7.4722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4689   -4.0913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0564   -4.8059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2788   -8.2973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5643   -8.7098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7065  -11.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5630   -7.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8485  -12.0097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2314   -4.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5643   -9.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1341  -12.4222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5630  -12.4222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8485   -7.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1341  -13.2473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5630  -13.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4195  -13.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
 27  2  1  1  0  0  0
 35  2  1  6  0  0  0
 30  3  1  1  0  0  0
 32  3  1  1  0  0  0
 28  4  1  6  0  0  0
 36  4  1  1  0  0  0
  5 38  1  0  0  0  0
  5 40  1  0  0  0  0
  6 35  1  0  0  0  0
  6 45  1  0  0  0  0
  7 36  1  0  0  0  0
  7 47  1  0  0  0  0
 40  8  1  1  0  0  0
 50  8  1  6  0  0  0
 33  9  1  1  0  0  0
 34 10  1  6  0  0  0
 11 37  1  0  0  0  0
 39 12  1  1  0  0  0
 41 13  1  1  0  0  0
 42 14  1  6  0  0  0
 43 15  1  6  0  0  0
 44 16  1  6  0  0  0
 46 17  1  6  0  0  0
 18 48  1  0  0  0  0
 19 51  1  0  0  0  0
 20 49  2  0  0  0  0
 53 21  1  1  0  0  0
 54 22  1  6  0  0  0
 56 23  1  1  0  0  0
 24 57  1  0  0  0  0
 25 58  2  0  0  0  0
 29 26  1  6  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 31 37  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 40  1  0  0  0  0
 35 39  1  0  0  0  0
 36 41  1  0  0  0  0
 38 48  1  1  0  0  0
 39 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 46  1  0  0  0  0
 44 45  1  0  0  0  0
 45 51  1  6  0  0  0
 46 47  1  0  0  0  0
 47 52  1  6  0  0  0
 49 55  1  0  0  0  0
 50 53  1  0  0  0  0
 50 54  1  0  0  0  0
 53 56  1  0  0  0  0
 54 57  1  0  0  0  0
 56 58  1  0  0  0  0
M  END

HMDB0006577
     RDKit          3D
Lacto-N-fucopentaose-2
113116  0  0  0  0  0  0  0  0999 V2000
    0.4860   -2.2005    3.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1341   -1.1736    2.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736    0.0434    2.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427   -1.5521    1.1179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930   -0.6361    0.0663 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4125   -0.7148   -1.1385 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5386   -0.0363   -1.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829   -0.4541   -1.3721 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5743    0.1707   -2.4335 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2587    1.4786   -2.7554 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0700    0.1028   -2.3080 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7033    1.4748   -2.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    2.2935   -3.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4965   -0.7605   -1.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9953   -0.5787   -0.0953 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6178    0.5455    0.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3127    0.3148    1.6063 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6528    0.8607    2.8536 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4172    0.1729    3.0455 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    2.3199    2.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5280    3.0386    2.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7743    0.5519    1.6148 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2240    1.7971    1.2585 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5650   -0.5287    0.8672 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0576   -1.7671    1.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6025   -0.3053   -0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0385    0.7075   -1.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5320   -0.3742   -0.0741 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9331   -1.3053    0.8489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632   -0.2867   -2.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618    0.6996   -2.1929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6455    2.1105   -2.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0916    2.4815   -3.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2359    0.4603   -1.1291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5000    0.5470   -1.6334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713    1.6286   -1.1020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3093    1.2509   -0.4504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2255    2.2231   -0.1769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8604    1.9599    1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6695    3.6269   -0.1494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9494    3.8927    1.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8726    3.9378   -1.4007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6498    4.4993   -1.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5474    2.6468   -2.1589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7328    2.2759   -2.8135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058   -0.8536   -0.4356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8457   -1.0506    0.5365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6702   -2.1317    0.3878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0061   -1.7349    0.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7272   -2.7527   -0.3822 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1856   -2.6531    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9486   -3.6600   -0.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2043   -4.1248   -0.0757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2895   -5.0005   -0.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5021   -4.2373    1.2329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3028   -4.5892    2.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6977   -3.0087    1.6152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4679   -3.3250    2.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339   -2.0864    3.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736   -2.0389    4.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054   -3.2274    3.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921   -2.5626    0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4832    0.3741    0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966   -1.8247   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7007   -1.5643   -1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3546   -0.4060   -3.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6182    1.4826   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4673   -0.3308   -3.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5586    2.0132   -1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7735    1.3676   -2.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6178    1.9565   -4.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220   -1.4902    0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1530   -0.8477    1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2500    0.7073    3.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8196    0.6924    3.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7956    2.7472    3.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7565    2.4892    1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4209    3.9011    2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1706    0.4274    2.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8909    2.1047    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285   -0.5299    1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6579   -2.4609    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2292   -1.0642   -1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938    0.6130    0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5517   -2.0559    0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478    0.6696   -3.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5291    2.8047   -2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0141    2.2748   -1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5811    3.3041   -2.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887    1.2639   -0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5074    2.1639   -0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0772    2.2296   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0772    2.0842    1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3601    0.9608    1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5925    2.7813    1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5364    4.3193   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4997    4.3618    1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3990    4.6626   -2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389    4.8226   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7779    2.8224   -2.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9035    2.8767   -3.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
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 57112  1  1
 58113  1  0
M  END


  Mrv0541 02231220442D          

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M  END
> <DATABASE_ID>
HMDB0006577

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H55NO25/c1-8-16(42)20(46)22(48)30(51-8)56-26-14(7-38)54-29(15(33-9(2)39)27(26)57-31-23(49)21(47)18(44)12(5-36)52-31)58-28-19(45)13(6-37)53-32(24(28)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>
FKADDOYBRRMBPP-QKPOUJQKSA-N

> <FORMULA>
C32H55NO25

> <MOLECULAR_WEIGHT>
853.7708

> <EXACT_MASS>
853.306316315

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
81.31637376795038

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <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,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}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>
11.73571907438482

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.40925106610693

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786211379015414

> <JCHEM_POLAR_SURFACE_AREA>
423.46000000000004

> <JCHEM_REFRACTIVITY>
176.55639999999985

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e+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,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006577
     RDKit          3D
Lacto-N-fucopentaose-2
113116  0  0  0  0  0  0  0  0999 V2000
    0.4860   -2.2005    3.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1341   -1.1736    2.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736    0.0434    2.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427   -1.5521    1.1179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930   -0.6361    0.0663 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4125   -0.7148   -1.1385 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5386   -0.0363   -1.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829   -0.4541   -1.3721 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5743    0.1707   -2.4335 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2587    1.4786   -2.7554 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0700    0.1028   -2.3080 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7033    1.4748   -2.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    2.2935   -3.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9953   -0.5787   -0.0953 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6178    0.5455    0.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3127    0.3148    1.6063 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.4172    0.1729    3.0455 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5280    3.0386    2.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7743    0.5519    1.6148 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2240    1.7971    1.2585 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5650   -0.5287    0.8672 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.0385    0.7075   -1.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5320   -0.3742   -0.0741 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9331   -1.3053    0.8489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632   -0.2867   -2.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618    0.6996   -2.1929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6455    2.1105   -2.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0916    2.4815   -3.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2359    0.4603   -1.1291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5000    0.5470   -1.6334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713    1.6286   -1.1020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3093    1.2509   -0.4504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2255    2.2231   -0.1769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8604    1.9599    1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6695    3.6269   -0.1494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9494    3.8927    1.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8726    3.9378   -1.4007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6498    4.4993   -1.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5474    2.6468   -2.1589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7328    2.2759   -2.8135 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9486   -3.6600   -0.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2895   -5.0005   -0.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3028   -4.5892    2.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4679   -3.3250    2.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0921   -2.5626    0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6182    1.4826   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7735    1.3676   -2.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2292   -1.0642   -1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8220   -3.6146   -1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5320   -4.4761   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2915   -5.6557   -0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2730   -2.4699    2.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696   -3.5800    3.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  O   UNK     0      33.052 -16.258   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      33.052 -11.638   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      30.384 -16.258   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      35.719 -13.178   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      30.384 -20.878   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      30.742 -10.304   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      37.053 -15.488   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      27.717 -20.878   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      33.052 -17.798   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      27.717 -17.798   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      35.719 -17.798   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      34.592  -8.971   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      38.387 -11.638   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      33.052  -6.304   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      41.054 -13.178   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      29.972  -6.304   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      41.054 -16.258   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      33.052 -22.418   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      27.662  -7.637   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      29.051 -15.488   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      25.050 -22.418   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      30.384 -22.418   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      27.717 -25.498   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      30.384 -25.498   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      23.716 -24.728   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      30.384 -13.178   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      33.052 -13.178   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      34.386 -13.948   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      31.718 -13.948   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      31.718 -15.488   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      34.386 -15.488   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      30.384 -17.798   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      31.718 -18.568   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      29.051 -18.568   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      32.282 -10.304   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      37.053 -13.948   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      35.719 -16.258   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      31.718 -20.108   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      33.052  -8.971   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      29.051 -20.108   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      38.387 -13.178   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      32.282  -7.637   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      39.720 -13.948   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      30.742  -7.637   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      29.972  -8.971   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      39.720 -15.488   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      38.387 -16.258   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      33.052 -20.878   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      29.051 -13.948   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      27.717 -22.418   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      28.432  -8.971   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      38.387 -17.798   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      26.384 -23.188   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      29.051 -23.188   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      27.717 -13.178   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      26.384 -24.728   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      29.051 -24.728   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      25.050 -25.498   0.000  0.00  0.00           C+0
CONECT    1   30   31                                                       
CONECT    2   27   35                                                       
CONECT    3   30   32                                                       
CONECT    4   28   36                                                       
CONECT    5   38   40                                                       
CONECT    6   35   45                                                       
CONECT    7   36   47                                                       
CONECT    8   40   50                                                       
CONECT    9   33                                                            
CONECT   10   34                                                            
CONECT   11   37                                                            
CONECT   12   39                                                            
CONECT   13   41                                                            
CONECT   14   42                                                            
CONECT   15   43                                                            
CONECT   16   44                                                            
CONECT   17   46                                                            
CONECT   18   48                                                            
CONECT   19   51                                                            
CONECT   20   49                                                            
CONECT   21   53                                                            
CONECT   22   54                                                            
CONECT   23   56                                                            
CONECT   24   57                                                            
CONECT   25   58                                                            
CONECT   26   29   49                                                       
CONECT   27    2   28   29                                                  
CONECT   28    4   27   31                                                  
CONECT   29   26   27   30                                                  
CONECT   30    1    3   29                                                  
CONECT   31    1   28   37                                                  
CONECT   32    3   33   34                                                  
CONECT   33    9   32   38                                                  
CONECT   34   10   32   40                                                  
CONECT   35    2    6   39                                                  
CONECT   36    4    7   41                                                  
CONECT   37   11   31                                                       
CONECT   38    5   33   48                                                  
CONECT   39   12   35   42                                                  
CONECT   40    5    8   34                                                  
CONECT   41   13   36   43                                                  
CONECT   42   14   39   44                                                  
CONECT   43   15   41   46                                                  
CONECT   44   16   42   45                                                  
CONECT   45    6   44   51                                                  
CONECT   46   17   43   47                                                  
CONECT   47    7   46   52                                                  
CONECT   48   18   38                                                       
CONECT   49   20   26   55                                                  
CONECT   50    8   53   54                                                  
CONECT   51   19   45                                                       
CONECT   52   47                                                            
CONECT   53   21   50   56                                                  
CONECT   54   22   50   57                                                  
CONECT   55   49                                                            
CONECT   56   23   53   58                                                  
CONECT   57   24   54                                                       
CONECT   58   25   56                                                       
MASTER        0    0    0    0    0    0    0    0   58    0  122    0
END

COMPND    HMDB0006577
HETATM    1  C1  UNL     1       0.486  -2.200   3.462  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.134  -1.174   2.455  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.074   0.043   2.759  1.00  0.00           O  
HETATM    4  N1  UNL     1      -0.143  -1.552   1.118  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.493  -0.636   0.066  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.413  -0.715  -1.139  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.539  -0.036  -1.122  1.00  0.00           O  
HETATM    8  C5  UNL     1       2.783  -0.454  -1.372  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.574   0.171  -2.433  1.00  0.00           C  
HETATM   10  O3  UNL     1       3.259   1.479  -2.755  1.00  0.00           O  
HETATM   11  C7  UNL     1       5.070   0.103  -2.308  1.00  0.00           C  
HETATM   12  C8  UNL     1       5.703   1.475  -2.244  1.00  0.00           C  
HETATM   13  O4  UNL     1       5.201   2.293  -3.276  1.00  0.00           O  
HETATM   14  O5  UNL     1       5.497  -0.760  -1.338  1.00  0.00           O  
HETATM   15  C9  UNL     1       4.995  -0.579  -0.095  1.00  0.00           C  
HETATM   16  O6  UNL     1       5.618   0.545   0.467  1.00  0.00           O  
HETATM   17  C10 UNL     1       6.313   0.315   1.606  1.00  0.00           C  
HETATM   18  C11 UNL     1       5.653   0.861   2.854  1.00  0.00           C  
HETATM   19  O7  UNL     1       4.417   0.173   3.045  1.00  0.00           O  
HETATM   20  C12 UNL     1       5.366   2.320   2.680  1.00  0.00           C  
HETATM   21  O8  UNL     1       6.528   3.039   2.555  1.00  0.00           O  
HETATM   22  C13 UNL     1       7.774   0.552   1.615  1.00  0.00           C  
HETATM   23  O9  UNL     1       8.224   1.797   1.258  1.00  0.00           O  
HETATM   24  C14 UNL     1       8.565  -0.529   0.867  1.00  0.00           C  
HETATM   25  O10 UNL     1       8.058  -1.767   1.225  1.00  0.00           O  
HETATM   26  C15 UNL     1       8.602  -0.305  -0.594  1.00  0.00           C  
HETATM   27  O11 UNL     1       9.039   0.708  -1.086  1.00  0.00           O  
HETATM   28  C16 UNL     1       3.532  -0.374  -0.074  1.00  0.00           C  
HETATM   29  O12 UNL     1       2.933  -1.305   0.849  1.00  0.00           O  
HETATM   30  O13 UNL     1      -0.263  -0.287  -2.298  1.00  0.00           O  
HETATM   31  C17 UNL     1      -1.162   0.700  -2.193  1.00  0.00           C  
HETATM   32  C18 UNL     1      -0.645   2.111  -2.104  1.00  0.00           C  
HETATM   33  O14 UNL     1       0.092   2.482  -3.225  1.00  0.00           O  
HETATM   34  C19 UNL     1      -2.236   0.460  -1.129  1.00  0.00           C  
HETATM   35  O15 UNL     1      -3.500   0.547  -1.633  1.00  0.00           O  
HETATM   36  C20 UNL     1      -4.171   1.629  -1.102  1.00  0.00           C  
HETATM   37  O16 UNL     1      -5.309   1.251  -0.450  1.00  0.00           O  
HETATM   38  C21 UNL     1      -6.226   2.223  -0.177  1.00  0.00           C  
HETATM   39  C22 UNL     1      -6.860   1.960   1.172  1.00  0.00           C  
HETATM   40  C23 UNL     1      -5.670   3.627  -0.149  1.00  0.00           C  
HETATM   41  O17 UNL     1      -4.949   3.893   1.022  1.00  0.00           O  
HETATM   42  C24 UNL     1      -4.873   3.938  -1.401  1.00  0.00           C  
HETATM   43  O18 UNL     1      -3.650   4.499  -1.030  1.00  0.00           O  
HETATM   44  C25 UNL     1      -4.547   2.647  -2.159  1.00  0.00           C  
HETATM   45  O19 UNL     1      -5.733   2.276  -2.814  1.00  0.00           O  
HETATM   46  C26 UNL     1      -1.906  -0.854  -0.436  1.00  0.00           C  
HETATM   47  O20 UNL     1      -2.846  -1.051   0.536  1.00  0.00           O  
HETATM   48  C27 UNL     1      -3.670  -2.132   0.388  1.00  0.00           C  
HETATM   49  O21 UNL     1      -5.006  -1.735   0.214  1.00  0.00           O  
HETATM   50  C28 UNL     1      -5.727  -2.753  -0.382  1.00  0.00           C  
HETATM   51  C29 UNL     1      -7.186  -2.653   0.010  1.00  0.00           C  
HETATM   52  O22 UNL     1      -7.949  -3.660  -0.565  1.00  0.00           O  
HETATM   53  C30 UNL     1      -5.204  -4.125  -0.076  1.00  0.00           C  
HETATM   54  O23 UNL     1      -6.290  -5.001  -0.064  1.00  0.00           O  
HETATM   55  C31 UNL     1      -4.502  -4.237   1.233  1.00  0.00           C  
HETATM   56  O24 UNL     1      -5.303  -4.589   2.295  1.00  0.00           O  
HETATM   57  C32 UNL     1      -3.698  -3.009   1.615  1.00  0.00           C  
HETATM   58  O25 UNL     1      -2.468  -3.325   2.129  1.00  0.00           O  
HETATM   59  H1  UNL     1       1.534  -2.086   3.814  1.00  0.00           H  
HETATM   60  H2  UNL     1      -0.174  -2.039   4.352  1.00  0.00           H  
HETATM   61  H3  UNL     1       0.405  -3.227   3.064  1.00  0.00           H  
HETATM   62  H4  UNL     1      -0.092  -2.563   0.873  1.00  0.00           H  
HETATM   63  H5  UNL     1      -0.483   0.374   0.530  1.00  0.00           H  
HETATM   64  H6  UNL     1       0.497  -1.825  -1.363  1.00  0.00           H  
HETATM   65  H7  UNL     1       2.701  -1.564  -1.592  1.00  0.00           H  
HETATM   66  H8  UNL     1       3.355  -0.406  -3.387  1.00  0.00           H  
HETATM   67  H9  UNL     1       2.618   1.483  -3.504  1.00  0.00           H  
HETATM   68  H10 UNL     1       5.467  -0.331  -3.276  1.00  0.00           H  
HETATM   69  H11 UNL     1       5.559   2.013  -1.317  1.00  0.00           H  
HETATM   70  H12 UNL     1       6.773   1.368  -2.449  1.00  0.00           H  
HETATM   71  H13 UNL     1       5.618   1.957  -4.107  1.00  0.00           H  
HETATM   72  H14 UNL     1       5.222  -1.490   0.523  1.00  0.00           H  
HETATM   73  H15 UNL     1       6.153  -0.848   1.765  1.00  0.00           H  
HETATM   74  H16 UNL     1       6.250   0.707   3.764  1.00  0.00           H  
HETATM   75  H17 UNL     1       3.820   0.692   3.636  1.00  0.00           H  
HETATM   76  H18 UNL     1       4.796   2.747   3.534  1.00  0.00           H  
HETATM   77  H19 UNL     1       4.756   2.489   1.763  1.00  0.00           H  
HETATM   78  H20 UNL     1       6.421   3.901   2.117  1.00  0.00           H  
HETATM   79  H21 UNL     1       8.171   0.427   2.699  1.00  0.00           H  
HETATM   80  H22 UNL     1       7.891   2.105   0.372  1.00  0.00           H  
HETATM   81  H23 UNL     1       9.628  -0.530   1.231  1.00  0.00           H  
HETATM   82  H24 UNL     1       8.658  -2.461   0.889  1.00  0.00           H  
HETATM   83  H25 UNL     1       8.229  -1.064  -1.299  1.00  0.00           H  
HETATM   84  H26 UNL     1       3.294   0.613   0.437  1.00  0.00           H  
HETATM   85  H27 UNL     1       2.552  -2.056   0.327  1.00  0.00           H  
HETATM   86  H28 UNL     1      -1.748   0.670  -3.164  1.00  0.00           H  
HETATM   87  H29 UNL     1      -1.529   2.805  -2.082  1.00  0.00           H  
HETATM   88  H30 UNL     1       0.014   2.275  -1.227  1.00  0.00           H  
HETATM   89  H31 UNL     1       0.581   3.304  -2.973  1.00  0.00           H  
HETATM   90  H32 UNL     1      -2.089   1.264  -0.380  1.00  0.00           H  
HETATM   91  H33 UNL     1      -3.507   2.164  -0.388  1.00  0.00           H  
HETATM   92  H34 UNL     1      -7.077   2.230  -0.909  1.00  0.00           H  
HETATM   93  H35 UNL     1      -6.077   2.084   1.931  1.00  0.00           H  
HETATM   94  H36 UNL     1      -7.360   0.961   1.202  1.00  0.00           H  
HETATM   95  H37 UNL     1      -7.592   2.781   1.334  1.00  0.00           H  
HETATM   96  H38 UNL     1      -6.536   4.319  -0.143  1.00  0.00           H  
HETATM   97  H39 UNL     1      -5.500   4.362   1.699  1.00  0.00           H  
HETATM   98  H40 UNL     1      -5.399   4.663  -2.059  1.00  0.00           H  
HETATM   99  H41 UNL     1      -3.639   4.823  -0.098  1.00  0.00           H  
HETATM  100  H42 UNL     1      -3.778   2.822  -2.910  1.00  0.00           H  
HETATM  101  H43 UNL     1      -5.904   2.877  -3.581  1.00  0.00           H  
HETATM  102  H44 UNL     1      -1.919  -1.616  -1.241  1.00  0.00           H  
HETATM  103  H45 UNL     1      -3.453  -2.749  -0.522  1.00  0.00           H  
HETATM  104  H46 UNL     1      -5.671  -2.601  -1.479  1.00  0.00           H  
HETATM  105  H47 UNL     1      -7.281  -2.779   1.125  1.00  0.00           H  
HETATM  106  H48 UNL     1      -7.603  -1.648  -0.213  1.00  0.00           H  
HETATM  107  H49 UNL     1      -7.822  -3.615  -1.543  1.00  0.00           H  
HETATM  108  H50 UNL     1      -4.532  -4.476  -0.913  1.00  0.00           H  
HETATM  109  H51 UNL     1      -6.291  -5.656  -0.779  1.00  0.00           H  
HETATM  110  H52 UNL     1      -3.741  -5.066   1.123  1.00  0.00           H  
HETATM  111  H53 UNL     1      -4.678  -4.850   3.045  1.00  0.00           H  
HETATM  112  H54 UNL     1      -4.273  -2.470   2.416  1.00  0.00           H  
HETATM  113  H55 UNL     1      -2.470  -3.580   3.064  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3    3    4
CONECT    4    5   62
CONECT    5    6   46   63
CONECT    6    7   30   64
CONECT    7    8
CONECT    8    9   28   65
CONECT    9   10   11   66
CONECT   10   67
CONECT   11   12   14   68
CONECT   12   13   69   70
CONECT   13   71
CONECT   14   15
CONECT   15   16   28   72
CONECT   16   17
CONECT   17   18   22   73
CONECT   18   19   20   74
CONECT   19   75
CONECT   20   21   76   77
CONECT   21   78
CONECT   22   23   24   79
CONECT   23   80
CONECT   24   25   26   81
CONECT   25   82
CONECT   26   27   27   83
CONECT   28   29   84
CONECT   29   85
CONECT   30   31
CONECT   31   32   34   86
CONECT   32   33   87   88
CONECT   33   89
CONECT   34   35   46   90
CONECT   35   36
CONECT   36   37   44   91
CONECT   37   38
CONECT   38   39   40   92
CONECT   39   93   94   95
CONECT   40   41   42   96
CONECT   41   97
CONECT   42   43   44   98
CONECT   43   99
CONECT   44   45  100
CONECT   45  101
CONECT   46   47  102
CONECT   47   48
CONECT   48   49   57  103
CONECT   49   50
CONECT   50   51   53  104
CONECT   51   52  105  106
CONECT   52  107
CONECT   53   54   55  108
CONECT   54  109
CONECT   55   56   57  110
CONECT   56  111
CONECT   57   58  112
CONECT   58  113
END

HMDB0006577
     RDKit          3D
Lacto-N-fucopentaose-2
113116  0  0  0  0  0  0  0  0999 V2000
    0.4860   -2.2005    3.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1341   -1.1736    2.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736    0.0434    2.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427   -1.5521    1.1179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930   -0.6361    0.0663 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4125   -0.7148   -1.1385 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5386   -0.0363   -1.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829   -0.4541   -1.3721 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5743    0.1707   -2.4335 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2587    1.4786   -2.7554 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0700    0.1028   -2.3080 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7033    1.4748   -2.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    2.2935   -3.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4965   -0.7605   -1.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9953   -0.5787   -0.0953 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6178    0.5455    0.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3127    0.3148    1.6063 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6528    0.8607    2.8536 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4172    0.1729    3.0455 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    2.3199    2.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5280    3.0386    2.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7743    0.5519    1.6148 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2240    1.7971    1.2585 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5650   -0.5287    0.8672 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0576   -1.7671    1.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6025   -0.3053   -0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0385    0.7075   -1.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5320   -0.3742   -0.0741 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9331   -1.3053    0.8489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632   -0.2867   -2.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618    0.6996   -2.1929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6455    2.1105   -2.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0916    2.4815   -3.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2359    0.4603   -1.1291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5000    0.5470   -1.6334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713    1.6286   -1.1020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3093    1.2509   -0.4504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2255    2.2231   -0.1769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8604    1.9599    1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6695    3.6269   -0.1494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9494    3.8927    1.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8726    3.9378   -1.4007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6498    4.4993   -1.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5474    2.6468   -2.1589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7328    2.2759   -2.8135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058   -0.8536   -0.4356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8457   -1.0506    0.5365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6702   -2.1317    0.3878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0061   -1.7349    0.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7272   -2.7527   -0.3822 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1856   -2.6531    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9486   -3.6600   -0.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2043   -4.1248   -0.0757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2895   -5.0005   -0.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5021   -4.2373    1.2329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3028   -4.5892    2.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6977   -3.0087    1.6152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4679   -3.3250    2.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339   -2.0864    3.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736   -2.0389    4.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054   -3.2274    3.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921   -2.5626    0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4832    0.3741    0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966   -1.8247   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7007   -1.5643   -1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3546   -0.4060   -3.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6182    1.4826   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4673   -0.3308   -3.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5586    2.0132   -1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7735    1.3676   -2.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6178    1.9565   -4.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220   -1.4902    0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1530   -0.8477    1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2500    0.7073    3.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8196    0.6924    3.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7956    2.7472    3.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7565    2.4892    1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4209    3.9011    2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1706    0.4274    2.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8909    2.1047    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285   -0.5299    1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6579   -2.4609    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2292   -1.0642   -1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938    0.6130    0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5517   -2.0559    0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478    0.6696   -3.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5291    2.8047   -2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0141    2.2748   -1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5811    3.3041   -2.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887    1.2639   -0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5074    2.1639   -0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0772    2.2296   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0772    2.0842    1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3601    0.9608    1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5925    2.7813    1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5364    4.3193   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4997    4.3618    1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3990    4.6626   -2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389    4.8226   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7779    2.8224   -2.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9035    2.8767   -3.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9188   -1.6160   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4529   -2.7492   -0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6708   -2.6011   -1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2814   -2.7794    1.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6026   -1.6479   -0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8220   -3.6146   -1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5320   -4.4761   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2915   -5.6557   -0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7415   -5.0658    1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6776   -4.8501    3.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2730   -2.4699    2.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696   -3.5800    3.0640 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
 18 20  1  0
 20 21  1  0
 17 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  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
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 34 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 50 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 46  5  1  0
 57 48  1  0
 28  8  1  0
 44 36  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  4 62  1  0
  5 63  1  1
  6 64  1  6
  8 65  1  6
  9 66  1  6
 10 67  1  0
 11 68  1  6
 12 69  1  0
 12 70  1  0
 13 71  1  0
 15 72  1  1
 17 73  1  1
 18 74  1  1
 19 75  1  0
 20 76  1  0
 20 77  1  0
 21 78  1  0
 22 79  1  1
 23 80  1  0
 24 81  1  1
 25 82  1  0
 26 83  1  0
 28 84  1  1
 29 85  1  0
 31 86  1  6
 32 87  1  0
 32 88  1  0
 33 89  1  0
 34 90  1  1
 36 91  1  1
 38 92  1  6
 39 93  1  0
 39 94  1  0
 39 95  1  0
 40 96  1  1
 41 97  1  0
 42 98  1  6
 43 99  1  0
 44100  1  6
 45101  1  0
 46102  1  6
 48103  1  6
 50104  1  6
 51105  1  0
 51106  1  0
 52107  1  0
 53108  1  6
 54109  1  0
 55110  1  6
 56111  1  0
 57112  1  1
 58113  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
LNFP II	MeSH
Lacto-N-fucopentaose II	MeSH
Lea penta	HMDB
LNF II	HMDB
O-6-Deoxy-alpha-L-galactopyranosyl-(1->4)-O-[beta-D-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-b-D-galactopyranosyl-(1->4)- D-glucose	HMDB
O-6-Deoxy-alpha-L-galactopyranosyl-(1->4)-O-[beta-D-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-glucose	HMDB
O-6-Deoxy-alpha-L-galactopyranosyl-(1->4)-O-[beta-D-galactopyranosyl-(1->3)]-O-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-b-D-galactopyranosyl-(1->4)-D-glucopyranose	HMDB
O-6-Deoxy-alpha-L-galactopyranosyl-(1->4)-O-[beta-D-galactopyranosyl-(1->3)]-O-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	HMDB
O-6-Deoxy-alpha-L-galactopyranosyl-(1->4)-O-[beta-delta-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)- D-glucose	HMDB
O-6-Deoxy-alpha-L-galactopyranosyl-(1->4)-O-[beta-delta-galactopyranosyl-(1->3)]-O-2-acetamido-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)-delta-glucopyranose	HMDB
N-[(2S,3R,4R,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}-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]ethanimidate	Generator, HMDB

Chemical Formula

C₃₂H₅₅NO₂₅

Average Molecular Weight

853.7708

Monoisotopic Molecular Weight

853.306316315

IUPAC Name

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

Traditional Name

CAS Registry Number

21973-23-9

SMILES

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

InChI Identifier

InChI=1S/C32H55NO25/c1-8-16(42)20(46)22(48)30(51-8)56-26-14(7-38)54-29(15(33-9(2)39)27(26)57-31-23(49)21(47)18(44)12(5-36)52-31)58-28-19(45)13(6-37)53-32(24(28)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

FKADDOYBRRMBPP-QKPOUJQKSA-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: HMDB0006577)

Excreta

Biofluid or Excreta

Breast Milk (PMID: 11787692)

Source

Endogenous

Endogenous (HMDB: HMDB0006577)

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	274.266	30932474

Predicted Molecular Properties

Property	Value	Source
Water Solubility	106 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-9.9	ChemAxon
logS	-0.91	ALOGPS
pKa (Strongest Acidic)	11.41	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	81.32 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]+	264.927	30932474
DeepCCS	[M-H]-	263.225	30932474
DeepCCS	[M-2H]-	297.257	30932474
DeepCCS	[M+Na]+	271.084	30932474
AllCCS	[M+H]+	264.3	32859911
AllCCS	[M+H-H2O]+	264.6	32859911
AllCCS	[M+NH4]+	263.9	32859911
AllCCS	[M+Na]+	263.8	32859911
AllCCS	[M-H]-	270.6	32859911
AllCCS	[M+Na-2H]-	274.0	32859911
AllCCS	[M+HCOO]-	278.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lacto-N-fucopentaose-2	C[C@@H]1O[C@@H](O[C@@H]2[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](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	4524.9	Standard polar	33892256
Lacto-N-fucopentaose-2	C[C@@H]1O[C@@H](O[C@@H]2[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](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	5673.3	Standard non polar	33892256
Lacto-N-fucopentaose-2	C[C@@H]1O[C@@H](O[C@@H]2[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](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	6502.3	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-2 10V, Positive-QTOF	splash10-007x-0701019150-61c29c3675d7faea183c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacto-N-fucopentaose-2 20V, Positive-QTOF	splash10-01po-3902047100-ba36751bb3cacf446ed5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacto-N-fucopentaose-2 40V, Positive-QTOF	splash10-01po-5900077210-ab7eefa27af17fee3901	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacto-N-fucopentaose-2 10V, Negative-QTOF	splash10-000i-9433005780-8c12cd7bbf22c035e132	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacto-N-fucopentaose-2 20V, Negative-QTOF	splash10-05e9-8806029180-3b4b2e609369de380435	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacto-N-fucopentaose-2 40V, Negative-QTOF	splash10-01t9-6933200000-c502b58ab4cb19add026	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacto-N-fucopentaose-2 10V, Positive-QTOF	splash10-0006-0200049130-147a7f4703369dc2c2e1	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacto-N-fucopentaose-2 20V, Positive-QTOF	splash10-0007-6600089250-fc465433cebf68ea53ef	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacto-N-fucopentaose-2 40V, Positive-QTOF	splash10-01ow-9600030100-d7de39285de6561e05ba	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacto-N-fucopentaose-2 10V, Negative-QTOF	splash10-0udi-3400000690-f3d4e9205ccc4d735a3e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacto-N-fucopentaose-2 20V, Negative-QTOF	splash10-0m07-5600000940-5ed742b08f1ab1a76990	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacto-N-fucopentaose-2 40V, Negative-QTOF	splash10-0a4i-9000022000-f99b9d21cbe7efbc0580	2021-09-25	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	210 +/- 168 uM	Adult (>18 years old)	Female	Normal	24027187	details
Breast Milk	Detected and Quantified	421.659(46.85-2190.285) 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

FDB023979

KNApSAcK ID

Not Available

Chemspider ID

146972

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

168012

PDB ID

Not Available

ChEBI ID

89932

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Kuhn, Richard; Baer, Hans Helmut; Gauhe, Adeline. Crystallization and constitution of lacto-N-fucopentaose. I. Chemische Berichte (1966), 89 2514-23.

Material Safety Data Sheet (MSDS)

Download (PDF)

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 ]

Showing metabocard for Lacto-N-fucopentaose-2 (HMDB0006577)

MOL for HMDB0006577 (Lacto-N-fucopentaose-2)

3D MOL for HMDB0006577 (Lacto-N-fucopentaose-2)

3D SDF for HMDB0006577 (Lacto-N-fucopentaose-2)

3D-SDF for HMDB0006577 (Lacto-N-fucopentaose-2)

PDB for HMDB0006577 (Lacto-N-fucopentaose-2)

3D PDB for HMDB0006577 (Lacto-N-fucopentaose-2)

SMILES for HMDB0006577 (Lacto-N-fucopentaose-2)

INCHI for HMDB0006577 (Lacto-N-fucopentaose-2)

Structure for HMDB0006577 (Lacto-N-fucopentaose-2)

3D Structure for HMDB0006577 (Lacto-N-fucopentaose-2)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra