NP-MRD: Showing NP-Card for Lacto-N-fucopentaose I (NP0087605)

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Record Information

Version

2.0

Created at

2022-05-11 16:54:15 UTC

Updated at

2022-05-11 16:54:15 UTC

NP-MRD ID

NP0087605

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lacto-N-fucopentaose I

Description

Lacto-n-fucopentaose I, also known as LNF 1 or LNFP I, 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. Lacto-N-fucopentaose I was first documented in 1985 (PMID: 3927775). Lacto-n-fucopentaose I is an extremely weak basic (essentially neutral) compound (based on its pKa) (PMID: 8639679) (PMID: 16954962) (PMID: 1802622).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231220492D          

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

     RDKit          3D

113116  0  0  0  0  0  0  0  0999 V2000
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   -0.6529   -0.7803   -1.2432 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7031   -1.2147   -1.7594 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.7379   -0.6859   -0.7596 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9864   -0.6500   -1.6202 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5716    0.5728   -1.7396 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9522   -1.5927   -0.9373 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2492   -1.7474   -1.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8742   -4.0202    1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02231220492D          

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  1  6  1  0  0  0  0
  4  7  1  1  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0087605

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
DTVXXTISAIGIBA-GZPGEGJMSA-N

> <FORMULA>
C32H55NO25

> <MOLECULAR_WEIGHT>
853.7708

> <EXACT_MASS>
853.306316315

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
80.06611098336651

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.21

> <JCHEM_LOGP>
-9.892828372666663

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.758121675550337

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.423192455640555

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676506702989518

> <JCHEM_POLAR_SURFACE_AREA>
423.46000000000004

> <JCHEM_REFRACTIVITY>
176.55640000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

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

View in JSmol

Synonyms

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

Chemical Formula

C₃₂H₅₅NO₂₅

Average Mass

853.7708 Da

Monoisotopic Mass

853.30632 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

DTVXXTISAIGIBA-GZPGEGJMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

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

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	-2.2	ALOGPS
logP	-9.9	ChemAxon
logS	-0.91	ALOGPS
pKa (Strongest Acidic)	11.42	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	423.46 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	176.56 m³·mol⁻¹	ChemAxon
Polarizability	80.07 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0006705

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB024034

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53477883

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

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. doi: 10.1021/bi9521598. [PubMed:8639679 ]
Musumeci M, Simpore J, D'Agata A, Sotgiu S, Musumeci S: Oligosaccharides in colostrum of Italian and Burkinabe women. J Pediatr Gastroenterol Nutr. 2006 Sep;43(3):372-8. doi: 10.1097/01.mpg.0000228125.70971.af. [PubMed:16954962 ]
Lindenberg S: Experimental studies on the initial trophoblast endometrial interaction. Dan Med Bull. 1991 Oct;38(5):371-80. [PubMed:1802622 ]
Rosenfelder G, Morgelin M, Chang JY, Schonenberger CA, Braun DG, Towbin H: Chromogenic labeling of monosaccharides using 4'-N,N-dimethylamino-4-aminoazobenzene. Anal Biochem. 1985 May 15;147(1):156-65. doi: 10.1016/0003-2697(85)90022-3. [PubMed:3927775 ]

Showing NP-Card for Lacto-N-fucopentaose I (NP0087605)

MOL for NP0087605 (Lacto-N-fucopentaose I)

3D MOL for NP0087605 (Lacto-N-fucopentaose I)

3D SDF for NP0087605 (Lacto-N-fucopentaose I)

3D-SDF for NP0087605 (Lacto-N-fucopentaose I)

PDB for NP0087605 (Lacto-N-fucopentaose I)

3D PDB for NP0087605 (Lacto-N-fucopentaose I)

SMILES for NP0087605 (Lacto-N-fucopentaose I)

INCHI for NP0087605 (Lacto-N-fucopentaose I)

Structure for NP0087605 (Lacto-N-fucopentaose I)

3D Structure for NP0087605 (Lacto-N-fucopentaose I)