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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2007-05-24 11:30:35 UTC

Update Date

2021-09-14 15:40:21 UTC

HMDB ID

HMDB0006576

Secondary Accession Numbers

HMDB06576

Metabolite Identification

Common Name

Lacto-N-fucopentaose III

Description

Lacto-N-fucopentaose III is an oligosaccharide found in human milk. Oligosaccharides in human milk represent a group of bioactive molecules that have evolved to be an abundant and diverse component of human milk, even though they have no direct nutritive value to the infant. A recent hypothesis proposes that they could be substrates for the development of the intestinal microflora and the mucosal immune system. (PMID:17002410 ).

Structure

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


  Mrv0541 06041315002D          

 58 61  0  0  1  0            999 V2000
    6.9578  -10.8761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6766  -10.4712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3866  -10.8913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2477  -10.4560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9490  -11.7011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3778  -11.7163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2302  -12.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6590  -12.1212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0879  -12.1364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6502  -12.9461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8067  -11.7315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5168  -12.1516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8155  -10.9066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5342  -10.5016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.3746  -12.1817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6732  -10.9367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.3659  -13.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8471   -8.0719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4182   -8.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4269   -7.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2585   -9.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2617   -9.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2095  -14.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9370  -12.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  1  4  1  6  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  5  7  1  6  0  0  0
  8  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  1  0  0  0
  8 10  1  1  0  0  0
 11  9  1  1  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  1  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 12 18  1  6  0  0  0
 12 17  1  0  0  0  0
 17 19  1  1  0  0  0
 20 19  1  6  0  0  0
 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  6  0  0  0
 25 23  1  0  0  0  0
 26 25  1  0  0  0  0
 21 27  1  6  0  0  0
 21 26  1  0  0  0  0
 26 28  1  6  0  0  0
 29 24  1  6  0  0  0
 30 29  1  0  0  0  0
 30 31  1  1  0  0  0
 32 30  1  0  0  0  0
 33 32  1  0  0  0  0
 34 29  1  0  0  0  0
 34 35  1  1  0  0  0
 36 34  1  0  0  0  0
 37 36  1  0  0  0  0
 36 38  1  1  0  0  0
 39 37  2  0  0  0  0
  2 40  1  6  0  0  0
 13 41  1  6  0  0  0
 42 41  1  6  0  0  0
 43 42  1  0  0  0  0
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 44 52  1  1  0  0  0
 53 47  1  0  0  0  0
 22 54  1  1  0  0  0
 55 28  1  0  0  0  0
 56 18  1  0  0  0  0
 57 56  2  0  0  0  0
 58 56  1  0  0  0  0
M  END

HMDB0006576
     RDKit          3D
Lacto-N-fucopentaose III
113116  0  0  0  0  0  0  0  0999 V2000
    0.1994   -3.7965    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6683   -2.4084    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7091   -2.4379    1.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655   -1.2599   -0.0090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5140   -0.1208   -0.4079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1869    0.1412   -1.9309 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0542    0.7020   -2.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568   -0.0914   -2.4322 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5673   -0.0274   -3.8732 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2699    1.1485   -4.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4989   -1.2059   -4.0439 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6514   -0.7778   -4.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4162    0.1526   -4.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9516   -1.7687   -2.9096 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1010   -1.1454   -1.7524 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4224   -0.8313   -1.5212 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029   -0.9149   -0.2653 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4040    0.3716    0.3147 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4507    0.8796   -0.4070 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8087    0.2449    1.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7903   -4.3522   -1.5378 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2145    3.6046   -2.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9348    2.6253    0.7779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0630    2.0825    1.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4113    2.7205    2.5405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8309    2.2523    2.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7612    4.6964    2.3939 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2460    6.0220    1.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4161    3.9857    0.2171 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.3022   -0.2780   -5.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -1.6607   -5.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3642    0.1453   -4.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630   -1.7123   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
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 57112  1  6
 58113  1  0
M  END


  Mrv0541 06041315002D          

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 39 37  2  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0006576

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=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)O[C@H](CO)[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)57-27-15(33-9(2)39)29(54-14(7-38)26(27)56-31-23(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>
WMYQZGAEYLPOSX-QKPOUJQKSA-N

> <FORMULA>
C32H55NO25

> <MOLECULAR_WEIGHT>
853.7708

> <EXACT_MASS>
853.306316315

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
80.21768761176806

> <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)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(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>
11.735719392741473

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.409251031401775

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786216223978805

> <JCHEM_POLAR_SURFACE_AREA>
423.4600000000001

> <JCHEM_REFRACTIVITY>
176.55640000000005

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006576
     RDKit          3D
Lacto-N-fucopentaose III
113116  0  0  0  0  0  0  0  0999 V2000
    0.1994   -3.7965    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6683   -2.4084    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7091   -2.4379    1.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655   -1.2599   -0.0090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5140   -0.1208   -0.4079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1869    0.1412   -1.9309 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0542    0.7020   -2.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568   -0.0914   -2.4322 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5673   -0.0274   -3.8732 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2699    1.1485   -4.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4989   -1.2059   -4.0439 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6514   -0.7778   -4.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4162    0.1526   -4.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1010   -1.1454   -1.7524 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.7903   -4.3522   -1.5378 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927    0.1665   -1.6331 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0824    0.4486   -0.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558    0.9507   -2.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393    2.0260   -1.6315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5062    3.0639   -1.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5341    1.8704   -0.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348    2.6253    0.7779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0630    2.0825    1.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4113    2.7205    2.5405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8309    2.2523    2.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6518    2.6266    1.8339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4380    4.2074    2.5007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7612    4.6964    2.3939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6026    4.8468    1.4439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2460    6.0220    1.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4161    3.9857    0.2171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4767    4.5810   -0.5816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0349   -0.0040   -0.3973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6919   -0.5570    0.5284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8251   -1.1664    0.7076 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5647   -0.8644    1.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3318   -0.5211    4.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8875   -2.7412    3.1285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2003   -3.1693    3.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0984   -3.2412    1.9330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0792   -4.6249    1.8246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7498   -2.7133    0.6616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0591   -3.1978   -0.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060   -4.4004   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3588   -3.7514   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7818    1.9100   -4.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895   -2.0121   -4.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3022   -0.2780   -5.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -1.6607   -5.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3642    0.1453   -4.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630   -1.7123   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0356   -1.2333    0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5564    1.1384    0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6203    0.4634   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7783    1.2672    2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7407   -0.2579    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -0.0432    2.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3364   -1.8909    0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3769   -2.8421   -1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9049   -4.1517    0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3168   -3.8050    0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6727   -3.9805   -2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9141    0.9473   -2.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914    1.1636   -0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817    2.5031   -2.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416    2.7537   -0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8935    3.8889   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    3.8110   -3.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246    1.8883    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954    2.8159    1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7723    2.3984    3.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9040    1.1813    3.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1552    2.7991    3.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0866    2.6337    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0764    4.5993    3.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9808    5.0220    1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7579    6.8325    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3974    3.7982   -0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    4.9949   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857   -0.1598   -1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3688   -0.1422    4.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5942    0.2888    4.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3417   -1.2681    5.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3851   -3.0902    4.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6517   -2.7747    3.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0554   -2.8434    1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9508   -4.9192    0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7648   -3.1537    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659   -3.6409   -1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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M  END

HEADER    PROTEIN                                 04-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUN-13         0                                  
HETATM    1  C   UNK     0      12.988 -20.302   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.330 -19.546   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      15.655 -20.330   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      11.662 -19.518   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.971 -21.842   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.639 -21.870   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.630 -22.598   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      14.297 -22.626   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      16.964 -22.655   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      14.280 -24.166   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      18.306 -21.899   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.631 -22.683   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.322 -20.359   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.664 -19.603   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.680 -18.063   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      20.989 -20.387   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      20.973 -21.927   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      19.615 -24.223   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0      22.299 -22.711   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      23.640 -21.955   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.966 -22.739   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.657 -20.415   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.998 -19.659   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      25.015 -18.119   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      26.324 -20.443   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      26.308 -21.983   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      24.950 -24.279   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      27.633 -22.767   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.357 -17.364   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.373 -15.824   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      27.715 -15.068   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      25.047 -15.040   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      25.064 -13.500   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      27.682 -18.148   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      27.666 -19.688   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      29.024 -17.392   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      30.349 -18.176   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      29.040 -15.852   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      31.691 -17.420   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      14.346 -18.006   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      16.997 -19.575   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      17.013 -18.032   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      15.687 -17.248   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      18.355 -17.276   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.371 -15.736   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.704 -15.708   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.378 -14.924   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      19.713 -14.981   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      17.045 -14.952   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      17.062 -13.412   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      21.022 -17.307   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      19.912 -16.953   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      14.394 -13.384   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      22.331 -19.631   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      28.975 -22.012   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      20.941 -25.007   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      20.924 -26.547   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      22.282 -24.251   0.000  0.00  0.00           C+0
CONECT    1    2    4    5                                                  
CONECT    2    1    3   40                                                  
CONECT    3    2    6                                                       
CONECT    4    1                                                            
CONECT    5    1    7    8                                                  
CONECT    6    3    8    9                                                  
CONECT    7    5                                                            
CONECT    8    6    5   10                                                  
CONECT    9    6   11                                                       
CONECT   10    8                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11   18   17                                                  
CONECT   13   11   14   41                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   51                                                       
CONECT   16   14   17                                                       
CONECT   17   16   12   19                                                  
CONECT   18   12   56                                                       
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   27   26                                                  
CONECT   22   20   23   54                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   29                                                       
CONECT   25   23   26                                                       
CONECT   26   25   21   28                                                  
CONECT   27   21                                                            
CONECT   28   26   55                                                       
CONECT   29   24   30   34                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32                                                            
CONECT   34   29   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36   39                                                       
CONECT   38   36                                                            
CONECT   39   37                                                            
CONECT   40    2                                                            
CONECT   41   13   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42   46                                                       
CONECT   44   42   45   52                                                  
CONECT   45   44   48   49                                                  
CONECT   46   43   47   49                                                  
CONECT   47   46   53                                                       
CONECT   48   45                                                            
CONECT   49   46   45   50                                                  
CONECT   50   49                                                            
CONECT   51   15                                                            
CONECT   52   44                                                            
CONECT   53   47                                                            
CONECT   54   22                                                            
CONECT   55   28                                                            
CONECT   56   18   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  122    0
END

COMPND    HMDB0006576
HETATM    1  C1  UNL     1       0.199  -3.797   0.006  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.668  -2.408   0.407  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.709  -2.438   1.194  1.00  0.00           O  
HETATM    4  N1  UNL     1       0.065  -1.260  -0.009  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.514  -0.121  -0.408  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.187   0.141  -1.931  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.054   0.702  -2.076  1.00  0.00           O  
HETATM    8  C5  UNL     1       2.057  -0.091  -2.432  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.567  -0.027  -3.873  1.00  0.00           C  
HETATM   10  O3  UNL     1       3.270   1.149  -4.016  1.00  0.00           O  
HETATM   11  C7  UNL     1       3.499  -1.206  -4.044  1.00  0.00           C  
HETATM   12  C8  UNL     1       4.651  -0.778  -4.906  1.00  0.00           C  
HETATM   13  O4  UNL     1       5.416   0.153  -4.199  1.00  0.00           O  
HETATM   14  O5  UNL     1       3.952  -1.769  -2.910  1.00  0.00           O  
HETATM   15  C9  UNL     1       4.101  -1.145  -1.752  1.00  0.00           C  
HETATM   16  O6  UNL     1       5.422  -0.831  -1.521  1.00  0.00           O  
HETATM   17  C10 UNL     1       5.903  -0.915  -0.265  1.00  0.00           C  
HETATM   18  C11 UNL     1       6.404   0.372   0.315  1.00  0.00           C  
HETATM   19  O7  UNL     1       7.451   0.880  -0.407  1.00  0.00           O  
HETATM   20  C12 UNL     1       6.809   0.245   1.763  1.00  0.00           C  
HETATM   21  O8  UNL     1       5.802  -0.461   2.486  1.00  0.00           O  
HETATM   22  C13 UNL     1       6.895  -2.042  -0.056  1.00  0.00           C  
HETATM   23  O9  UNL     1       8.004  -1.949  -0.886  1.00  0.00           O  
HETATM   24  C14 UNL     1       6.230  -3.356  -0.046  1.00  0.00           C  
HETATM   25  O10 UNL     1       5.096  -3.392   0.768  1.00  0.00           O  
HETATM   26  C15 UNL     1       5.925  -3.943  -1.400  1.00  0.00           C  
HETATM   27  O11 UNL     1       4.790  -4.352  -1.538  1.00  0.00           O  
HETATM   28  C16 UNL     1       3.293   0.167  -1.633  1.00  0.00           C  
HETATM   29  O12 UNL     1       3.082   0.449  -0.310  1.00  0.00           O  
HETATM   30  O13 UNL     1      -1.156   0.951  -2.438  1.00  0.00           O  
HETATM   31  C17 UNL     1      -1.539   2.026  -1.632  1.00  0.00           C  
HETATM   32  C18 UNL     1      -0.506   3.064  -1.453  1.00  0.00           C  
HETATM   33  O14 UNL     1      -0.215   3.605  -2.715  1.00  0.00           O  
HETATM   34  C19 UNL     1      -2.207   1.539  -0.349  1.00  0.00           C  
HETATM   35  O15 UNL     1      -3.534   1.870  -0.305  1.00  0.00           O  
HETATM   36  C20 UNL     1      -3.935   2.625   0.778  1.00  0.00           C  
HETATM   37  O16 UNL     1      -5.063   2.083   1.367  1.00  0.00           O  
HETATM   38  C21 UNL     1      -5.411   2.721   2.541  1.00  0.00           C  
HETATM   39  C22 UNL     1      -6.831   2.252   2.904  1.00  0.00           C  
HETATM   40  O17 UNL     1      -7.652   2.627   1.834  1.00  0.00           O  
HETATM   41  C23 UNL     1      -5.438   4.207   2.501  1.00  0.00           C  
HETATM   42  O18 UNL     1      -6.761   4.696   2.394  1.00  0.00           O  
HETATM   43  C24 UNL     1      -4.603   4.847   1.444  1.00  0.00           C  
HETATM   44  O19 UNL     1      -5.246   6.022   1.019  1.00  0.00           O  
HETATM   45  C25 UNL     1      -4.416   3.986   0.217  1.00  0.00           C  
HETATM   46  O20 UNL     1      -3.477   4.581  -0.582  1.00  0.00           O  
HETATM   47  C26 UNL     1      -2.035  -0.004  -0.397  1.00  0.00           C  
HETATM   48  O21 UNL     1      -2.692  -0.557   0.528  1.00  0.00           O  
HETATM   49  C27 UNL     1      -3.825  -1.166   0.708  1.00  0.00           C  
HETATM   50  O22 UNL     1      -4.565  -0.864   1.824  1.00  0.00           O  
HETATM   51  C28 UNL     1      -3.891  -1.215   3.005  1.00  0.00           C  
HETATM   52  C29 UNL     1      -4.332  -0.521   4.226  1.00  0.00           C  
HETATM   53  C30 UNL     1      -3.887  -2.741   3.128  1.00  0.00           C  
HETATM   54  O23 UNL     1      -5.200  -3.169   3.089  1.00  0.00           O  
HETATM   55  C31 UNL     1      -3.098  -3.241   1.933  1.00  0.00           C  
HETATM   56  O24 UNL     1      -3.079  -4.625   1.825  1.00  0.00           O  
HETATM   57  C32 UNL     1      -3.750  -2.713   0.662  1.00  0.00           C  
HETATM   58  O25 UNL     1      -3.059  -3.198  -0.407  1.00  0.00           O  
HETATM   59  H1  UNL     1       1.106  -4.400  -0.093  1.00  0.00           H  
HETATM   60  H2  UNL     1      -0.396  -4.153   0.875  1.00  0.00           H  
HETATM   61  H3  UNL     1      -0.359  -3.751  -0.920  1.00  0.00           H  
HETATM   62  H4  UNL     1       0.956  -0.573   0.814  1.00  0.00           H  
HETATM   63  H5  UNL     1      -0.171   0.809   0.128  1.00  0.00           H  
HETATM   64  H6  UNL     1      -0.283  -0.889  -2.315  1.00  0.00           H  
HETATM   65  H7  UNL     1       1.777  -1.197  -2.334  1.00  0.00           H  
HETATM   66  H8  UNL     1       1.793  -0.110  -4.634  1.00  0.00           H  
HETATM   67  H9  UNL     1       2.782   1.910  -4.369  1.00  0.00           H  
HETATM   68  H10 UNL     1       2.989  -2.012  -4.632  1.00  0.00           H  
HETATM   69  H11 UNL     1       4.302  -0.278  -5.846  1.00  0.00           H  
HETATM   70  H12 UNL     1       5.286  -1.661  -5.141  1.00  0.00           H  
HETATM   71  H13 UNL     1       6.364   0.145  -4.450  1.00  0.00           H  
HETATM   72  H14 UNL     1       3.663  -1.712  -0.879  1.00  0.00           H  
HETATM   73  H15 UNL     1       5.036  -1.233   0.397  1.00  0.00           H  
HETATM   74  H16 UNL     1       5.556   1.138   0.367  1.00  0.00           H  
HETATM   75  H17 UNL     1       7.620   0.463  -1.284  1.00  0.00           H  
HETATM   76  H18 UNL     1       6.778   1.267   2.267  1.00  0.00           H  
HETATM   77  H19 UNL     1       7.741  -0.258   1.915  1.00  0.00           H  
HETATM   78  H20 UNL     1       4.923  -0.043   2.171  1.00  0.00           H  
HETATM   79  H21 UNL     1       7.336  -1.891   0.982  1.00  0.00           H  
HETATM   80  H22 UNL     1       8.377  -2.842  -1.117  1.00  0.00           H  
HETATM   81  H23 UNL     1       6.905  -4.152   0.420  1.00  0.00           H  
HETATM   82  H24 UNL     1       4.317  -3.805   0.327  1.00  0.00           H  
HETATM   83  H25 UNL     1       6.673  -3.980  -2.150  1.00  0.00           H  
HETATM   84  H26 UNL     1       3.914   0.947  -2.143  1.00  0.00           H  
HETATM   85  H27 UNL     1       2.391   1.164  -0.230  1.00  0.00           H  
HETATM   86  H28 UNL     1      -2.382   2.503  -2.229  1.00  0.00           H  
HETATM   87  H29 UNL     1       0.442   2.754  -0.970  1.00  0.00           H  
HETATM   88  H30 UNL     1      -0.894   3.889  -0.823  1.00  0.00           H  
HETATM   89  H31 UNL     1      -1.071   3.811  -3.148  1.00  0.00           H  
HETATM   90  H32 UNL     1      -1.625   1.888   0.508  1.00  0.00           H  
HETATM   91  H33 UNL     1      -3.095   2.816   1.493  1.00  0.00           H  
HETATM   92  H34 UNL     1      -4.772   2.398   3.407  1.00  0.00           H  
HETATM   93  H35 UNL     1      -6.904   1.181   3.045  1.00  0.00           H  
HETATM   94  H36 UNL     1      -7.155   2.799   3.849  1.00  0.00           H  
HETATM   95  H37 UNL     1      -7.087   2.634   1.007  1.00  0.00           H  
HETATM   96  H38 UNL     1      -5.076   4.599   3.507  1.00  0.00           H  
HETATM   97  H39 UNL     1      -6.981   5.022   1.500  1.00  0.00           H  
HETATM   98  H40 UNL     1      -3.587   5.141   1.846  1.00  0.00           H  
HETATM   99  H41 UNL     1      -4.758   6.832   1.269  1.00  0.00           H  
HETATM  100  H42 UNL     1      -5.397   3.798  -0.219  1.00  0.00           H  
HETATM  101  H43 UNL     1      -3.897   4.995  -1.392  1.00  0.00           H  
HETATM  102  H44 UNL     1      -2.386  -0.160  -1.482  1.00  0.00           H  
HETATM  103  H45 UNL     1      -4.465  -0.997  -0.194  1.00  0.00           H  
HETATM  104  H46 UNL     1      -2.821  -0.923   2.793  1.00  0.00           H  
HETATM  105  H47 UNL     1      -5.369  -0.142   4.209  1.00  0.00           H  
HETATM  106  H48 UNL     1      -3.594   0.289   4.497  1.00  0.00           H  
HETATM  107  H49 UNL     1      -4.342  -1.268   5.080  1.00  0.00           H  
HETATM  108  H50 UNL     1      -3.385  -3.090   4.033  1.00  0.00           H  
HETATM  109  H51 UNL     1      -5.652  -2.775   3.886  1.00  0.00           H  
HETATM  110  H52 UNL     1      -2.055  -2.843   1.994  1.00  0.00           H  
HETATM  111  H53 UNL     1      -2.951  -4.919   0.900  1.00  0.00           H  
HETATM  112  H54 UNL     1      -4.765  -3.154   0.646  1.00  0.00           H  
HETATM  113  H55 UNL     1      -3.566  -3.641  -1.105  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3    3    4
CONECT    4    5   62
CONECT    5    6   47   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   47   90
CONECT   35   36
CONECT   36   37   45   91
CONECT   37   38
CONECT   38   39   41   92
CONECT   39   40   93   94
CONECT   40   95
CONECT   41   42   43   96
CONECT   42   97
CONECT   43   44   45   98
CONECT   44   99
CONECT   45   46  100
CONECT   46  101
CONECT   47   48  102
CONECT   48   49
CONECT   49   50   57  103
CONECT   50   51
CONECT   51   52   53  104
CONECT   52  105  106  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

HMDB0006576
     RDKit          3D
Lacto-N-fucopentaose III
113116  0  0  0  0  0  0  0  0999 V2000
    0.1994   -3.7965    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6683   -2.4084    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7091   -2.4379    1.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655   -1.2599   -0.0090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5140   -0.1208   -0.4079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1869    0.1412   -1.9309 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0542    0.7020   -2.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568   -0.0914   -2.4322 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5673   -0.0274   -3.8732 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2699    1.1485   -4.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4989   -1.2059   -4.0439 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6514   -0.7778   -4.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4162    0.1526   -4.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9516   -1.7687   -2.9096 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1010   -1.1454   -1.7524 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4224   -0.8313   -1.5212 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029   -0.9149   -0.2653 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4040    0.3716    0.3147 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4507    0.8796   -0.4070 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8087    0.2449    1.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8017   -0.4606    2.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8946   -2.0416   -0.0561 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0041   -1.9490   -0.8856 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2304   -3.3561   -0.0455 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0964   -3.3925    0.7683 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9254   -3.9430   -1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7903   -4.3522   -1.5378 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927    0.1665   -1.6331 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0824    0.4486   -0.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558    0.9507   -2.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393    2.0260   -1.6315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5062    3.0639   -1.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145    3.6046   -2.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070    1.5394   -0.3489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5341    1.8704   -0.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348    2.6253    0.7779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0630    2.0825    1.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4113    2.7205    2.5405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8309    2.2523    2.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6518    2.6266    1.8339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4380    4.2074    2.5007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7612    4.6964    2.3939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6026    4.8468    1.4439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2460    6.0220    1.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4161    3.9857    0.2171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4767    4.5810   -0.5816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0349   -0.0040   -0.3973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6919   -0.5570    0.5284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8251   -1.1664    0.7076 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5647   -0.8644    1.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8915   -1.2150    3.0053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3318   -0.5211    4.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8875   -2.7412    3.1285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2003   -3.1693    3.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0984   -3.2412    1.9330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0792   -4.6249    1.8246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7498   -2.7133    0.6616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0591   -3.1978   -0.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060   -4.4004   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963   -4.1525    0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588   -3.7514   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561   -0.5734    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    0.8087    0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2826   -0.8889   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7766   -1.1970   -2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934   -0.1105   -4.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    1.9100   -4.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895   -2.0121   -4.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3022   -0.2780   -5.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -1.6607   -5.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3642    0.1453   -4.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630   -1.7123   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0356   -1.2333    0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5564    1.1384    0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6203    0.4634   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7783    1.2672    2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7407   -0.2579    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -0.0432    2.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3364   -1.8909    0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3769   -2.8421   -1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9049   -4.1517    0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3168   -3.8050    0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6727   -3.9805   -2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9141    0.9473   -2.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914    1.1636   -0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817    2.5031   -2.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416    2.7537   -0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8935    3.8889   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    3.8110   -3.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246    1.8883    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954    2.8159    1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7723    2.3984    3.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9040    1.1813    3.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1552    2.7991    3.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0866    2.6337    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0764    4.5993    3.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9808    5.0220    1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865    5.1408    1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7579    6.8325    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3974    3.7982   -0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    4.9949   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857   -0.1598   -1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4649   -0.9971   -0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8214   -0.9228    2.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3688   -0.1422    4.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5942    0.2888    4.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3417   -1.2681    5.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3851   -3.0902    4.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6517   -2.7747    3.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0554   -2.8434    1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9508   -4.9192    0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7648   -3.1537    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659   -3.6409   -1.1050 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
 39 40  1  0
 38 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 34 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 47  5  1  0
 57 49  1  0
 28  8  1  0
 45 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  1
  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  6
 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  1
 39 93  1  0
 39 94  1  0
 40 95  1  0
 41 96  1  1
 42 97  1  0
 43 98  1  1
 44 99  1  0
 45100  1  6
 46101  1  0
 47102  1  6
 49103  1  6
 51104  1  6
 52105  1  0
 52106  1  0
 52107  1  0
 53108  1  1
 54109  1  0
 55110  1  1
 56111  1  0
 57112  1  6
 58113  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
lacto-N-Fucopentoase-3	HMDB
lacto-N-Neofucopentaose II	HMDB
Lex penta	HMDB
LNF III	HMDB
LNFP III	HMDB
O-6-Deoxy-alpha-L-galactopyranosyl-(1->3)-O-[beta-D-galactopyranosyl-(1->4)]-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->3)-O-[beta-delta-galactopyranosyl-(1->4)]-O-2-acetamido-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)- D-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)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(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)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide

Traditional Name

CAS Registry Number

25541-09-7

SMILES

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=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)O[C@H](CO)[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)57-27-15(33-9(2)39)29(54-14(7-38)26(27)56-31-23(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

WMYQZGAEYLPOSX-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: HMDB0006576)

Excreta

Biofluid or Excreta

Breast Milk (PMID: 11787692)

Source

Endogenous

Endogenous (HMDB: HMDB0006576)

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	271.25	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	80.22 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]+	263.124	30932474
DeepCCS	[M-H]-	261.424	30932474
DeepCCS	[M-2H]-	295.455	30932474
DeepCCS	[M+Na]+	269.281	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 III	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=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)O[C@H](CO)[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	4524.6	Standard polar	33892256
Lacto-N-fucopentaose III	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=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)O[C@H](CO)[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	5673.4	Standard non polar	33892256
Lacto-N-fucopentaose III	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=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)O[C@H](CO)[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 III 10V, Positive-QTOF	splash10-007x-0701019150-3553715bda817d3eddd1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacto-N-fucopentaose III 20V, Positive-QTOF	splash10-01po-3902047100-e2565817433522d7241d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacto-N-fucopentaose III 40V, Positive-QTOF	splash10-01po-5900077210-2403bd1c2954a4e63a6b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacto-N-fucopentaose III 10V, Negative-QTOF	splash10-0f83-9444005680-08b3c248934eea6219c3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacto-N-fucopentaose III 20V, Negative-QTOF	splash10-05d0-8606039180-bb9980f5a259848d178c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacto-N-fucopentaose III 40V, Negative-QTOF	splash10-01t9-6934200000-5f5327ab25733ef950ff	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacto-N-fucopentaose III 10V, Positive-QTOF	splash10-00y3-0200029060-3d7670c306de437e5eae	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacto-N-fucopentaose III 20V, Positive-QTOF	splash10-01oy-5400095140-b2cf8d7b3c2b6c9e61b7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacto-N-fucopentaose III 40V, Positive-QTOF	splash10-0005-9700012200-a55f87530c36576f757e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacto-N-fucopentaose III 10V, Negative-QTOF	splash10-0udi-3200001690-9300eed6b28d26477cef	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacto-N-fucopentaose III 20V, Negative-QTOF	splash10-053u-5210005940-8ead92f99b13e61be2e9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacto-N-fucopentaose III 40V, Negative-QTOF	splash10-0a4i-9100011100-60d4dc9d8d6f1bcfc2a2	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹H 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	233 +/- 74.0 uM	Adult (>18 years old)	Female	Normal	24027187	details
Breast Milk	Detected and Quantified	585.637(35.138-3384.98) 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

FDB023978

KNApSAcK ID

Not Available

Chemspider ID

30776577

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53477857

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

Natunen, Jari; Niemela, Ritva; Penttila, Leena; Seppo, Antti; Ruohtula, Terhi; Renkonen, Ossi. Enzymic synthesis of two lacto-N-neohexaose-related Lewis x heptasaccharides and their separation by chromatography on immobilized wheat germ agglutinin. Glycobiology (1994), 4(5), 577-83.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Ninonuevo MR, Park Y, Yin H, Zhang J, Ward RE, Clowers BH, German JB, Freeman SL, Killeen K, Grimm R, Lebrilla CB: A strategy for annotating the human milk glycome. J Agric Food Chem. 2006 Oct 4;54(20):7471-80. [PubMed:17002410 ]

Showing metabocard for Lacto-N-fucopentaose III (HMDB0006576)

MOL for HMDB0006576 (Lacto-N-fucopentaose III)

3D MOL for HMDB0006576 (Lacto-N-fucopentaose III)

3D SDF for HMDB0006576 (Lacto-N-fucopentaose III)

3D-SDF for HMDB0006576 (Lacto-N-fucopentaose III)

PDB for HMDB0006576 (Lacto-N-fucopentaose III)

3D PDB for HMDB0006576 (Lacto-N-fucopentaose III)

SMILES for HMDB0006576 (Lacto-N-fucopentaose III)

INCHI for HMDB0006576 (Lacto-N-fucopentaose III)

Structure for HMDB0006576 (Lacto-N-fucopentaose III)

3D Structure for HMDB0006576 (Lacto-N-fucopentaose III)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra