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Showing metabocard for Lacto-N-difucohexaose (HMDB0006580)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2007-05-24 12:18:38 UTC
Update Date2021-09-14 15:18:59 UTC
HMDB IDHMDB0006580
Secondary Accession Numbers
  • HMDB06580
Metabolite Identification
Common NameLacto-N-difucohexaose
DescriptionLacto-N-difucohexaose (LDFH) is a fucosyloligosaccharide present in human milk and colostrum. Human colostrum is known to be important for the protection of infants against infection by pathogenic microorganisms. This protection is thought to be due, partially, to various neutral and acidic oligosaccharides that are present in colostrum and milk. Moderate-to-severe diarrhea of all causes occurs less often in infants whose milk contains high levels of total 2-linked fucosyloligosaccharides as a percent of milk oligosaccharide. Calicivirus diarrhea occurs less often in infants whose mother's milk contains high levels of LDFH. (PMID: 15343178 , 17375110 , 12568665 ).
Structure
Data?1582752393
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006580 (Lacto-N-difucohexaose)


  Mrv0541 02231220442D          

 68 72  0  0  1  0            999 V2000
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   18.9993   -8.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4978   -6.9455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5603   -4.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0006580 (Lacto-N-difucohexaose)

HMDB0006580
     RDKit          3D
Lacto-N-difucohexaose
133137  0  0  0  0  0  0  0  0999 V2000
    2.1627    4.5845    2.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340    4.4946    0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4695    5.4363    0.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939    3.3289    0.5891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    3.2323   -0.6318 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5438    2.0770   -1.5209 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0136    0.9051   -1.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0860    2.7117   -3.0678 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1977    3.5165   -4.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389    2.7489   -5.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9725    3.2484   -2.0076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2782    2.7163   -2.1400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653    3.0225   -0.6035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1851    3.6629    0.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395    5.6023    2.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5696    4.1497    3.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0155    1.3001    0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2971   -0.6195    2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4962    1.4262   -1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0006580 (Lacto-N-difucohexaose)


  Mrv0541 02231220442D          

 68 72  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0006580

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H65NO29/c1-9-18(46)24(52)28(56)35(59-9)64-16(8-44)32(67-38-33(27(55)22(50)14(6-42)63-38)68-36-29(57)25(53)19(47)10(2)60-36)31(15(7-43)65-37-30(58)26(54)21(49)13(5-41)62-37)66-34-17(39-11(3)45)23(51)20(48)12(4-40)61-34/h7,9-10,12-38,40-42,44,46-58H,4-6,8H2,1-3H3,(H,39,45)/t9-,10-,12+,13+,14+,15-,16+,17+,18+,19+,20+,21-,22-,23+,24+,25+,26-,27-,28-,29-,30+,31+,32+,33+,34+,35-,36-,37+,38+/m0/s1

> <INCHI_KEY>
PSJVAGXZRSPYJB-UUXGNFCPSA-N

> <FORMULA>
C38H65NO29

> <MOLECULAR_WEIGHT>
999.912

> <EXACT_MASS>
999.364225123

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
93.21334794506771

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.95

> <JCHEM_LOGP>
-10.616754051666668

> <ALOGPS_LOGS>
-0.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.824343035932264

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.407591478180635

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676506702989543

> <JCHEM_POLAR_SURFACE_AREA>
482.38000000000005

> <JCHEM_REFRACTIVITY>
207.42599999999987

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006580 (Lacto-N-difucohexaose)

HMDB0006580
     RDKit          3D
Lacto-N-difucohexaose
133137  0  0  0  0  0  0  0  0999 V2000
    2.1627    4.5845    2.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340    4.4946    0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4695    5.4363    0.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939    3.3289    0.5891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    3.2323   -0.6318 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5438    2.0770   -1.5209 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0136    0.9051   -1.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281   -0.0598   -0.6767 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6951   -0.5400   -2.0136 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7957   -1.1908   -2.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321   -0.5538   -3.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7361   -1.3396   -1.6851 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845   -0.7868   -1.9281 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4614   -0.3331   -0.7204 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190   -0.6403   -0.3336 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0789    0.2102    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3501   -0.0464    1.3568 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7767   -0.4834   -1.4034 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2916    0.8152   -1.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2374   -0.6745   -2.7779 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8408    0.5176   -3.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9677   -1.5422   -2.6811 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4057   -2.7212   -2.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -1.1512    0.0326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9172   -0.6742    0.6181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8725   -1.6488    0.5356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3391   -1.9178    1.7921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1517   -1.0084    2.3914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5574   -1.5925    3.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051   -2.8027    3.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3967   -0.8035    1.5631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0927   -1.9927    1.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9324   -0.2882    0.2077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0061    0.0689   -0.5733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9726   -1.2555   -0.4240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5940   -1.0155   -1.7047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0911   -1.9472   -2.6293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0578   -2.7742   -3.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3664   -3.5760   -4.1453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3830   -4.6053   -3.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9200   -2.9177   -5.3593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1599   -3.5056   -5.7254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722   -1.4712   -5.0998 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0675   -1.0063   -6.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429   -1.3353   -3.7461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1586   -0.0046   -3.5094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   -1.5667    1.3043 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1678   -2.5534    1.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864   -3.5788    0.1460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3935   -0.4719    2.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7367   -0.3316    3.2319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1400    0.7077    3.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1656    1.5481    4.3130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4707    2.3512    4.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131    0.9158    5.6770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3188    0.7480    6.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6201   -0.4154    5.6452 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2324   -1.4983    5.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852   -0.3716    4.4396 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3486    0.7866    4.6581 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989    2.4539   -2.7929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860    2.7117   -3.0678 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1977    3.5165   -4.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389    2.7489   -5.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9725    3.2484   -2.0076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2782    2.7163   -2.1400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653    3.0225   -0.6035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1851    3.6629    0.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395    5.6023    2.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5696    4.1497    3.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    3.9296    2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6735    2.5532    1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1718    4.1877   -1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486    2.1175   -1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7484    0.4843   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0513    0.4193   -2.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193   -2.2261   -3.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7419    0.1870   -2.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7631   -1.6973    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3614    0.0820    1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0155    1.3001    0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2971   -0.6195    2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5986   -1.2036   -1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    1.4262   -1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643   -1.2124   -3.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9217    0.3407   -4.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7217   -1.7572   -3.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3106   -2.9352   -2.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0876   -2.0781   -0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4219   -2.5853    0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2194   -3.0810   -6.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0006580 (Lacto-N-difucohexaose)

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      33.106 -14.299   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      35.465 -16.279   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      30.796 -12.965   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      34.646 -11.632   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      36.799 -18.589   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      30.212 -15.352   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      32.304 -18.848   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      34.646  -8.964   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      33.106  -8.964   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      28.168 -17.067   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      30.026  -8.964   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      33.216 -21.355   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      40.800 -16.279   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      40.800 -19.359   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      37.726 -11.632   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      39.266  -8.964   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      37.726  -6.297   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      27.705 -12.900   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      29.790 -18.629   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      27.716 -10.298   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      25.199 -13.528   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      29.410 -19.902   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      24.145 -16.422   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      28.875 -22.935   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      31.234 -24.915   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      36.799 -21.669   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      34.663 -20.828   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      33.861 -25.378   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      40.800 -14.739   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      38.133 -14.739   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      32.839 -15.815   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      33.106 -11.632   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      34.018 -16.805   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.336 -12.965   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      32.336 -10.298   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      30.796 -10.298   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      31.391 -16.342   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      30.026 -11.632   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      36.799 -17.049   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      38.133 -16.279   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      33.751 -18.322   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      39.467 -17.049   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      39.467 -18.589   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      35.416 -10.298   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      38.133 -19.359   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      36.956 -10.298   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      28.695 -15.619   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      37.726  -8.964   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      36.956  -7.630   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      32.036 -20.365   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      27.705 -14.440   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      31.124 -17.859   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      35.416  -7.630   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      28.486 -11.631   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      26.189 -14.707   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      30.589 -20.892   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      25.662 -16.154   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      30.322 -22.409   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      26.652 -17.334   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      31.501 -23.398   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      32.949 -22.872   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      38.133 -20.899   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      34.931 -19.312   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      34.646  -6.297   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      26.125 -18.781   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      34.128 -23.862   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      39.467 -13.969   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      39.467 -12.429   0.000  0.00  0.00           C+0
CONECT    1   31   34                                                       
CONECT    2   33   39                                                       
CONECT    3   34   38                                                       
CONECT    4   32   44                                                       
CONECT    5   39   45                                                       
CONECT    6   37   47                                                       
CONECT    7   41   50                                                       
CONECT    8   44   53                                                       
CONECT    9   35                                                            
CONECT   10   47   59                                                       
CONECT   11   36                                                            
CONECT   12   50   61                                                       
CONECT   13   42                                                            
CONECT   14   43                                                            
CONECT   15   46                                                            
CONECT   16   48                                                            
CONECT   17   49                                                            
CONECT   18   51                                                            
CONECT   19   52                                                            
CONECT   20   54                                                            
CONECT   21   55                                                            
CONECT   22   56                                                            
CONECT   23   57                                                            
CONECT   24   58                                                            
CONECT   25   60                                                            
CONECT   26   62                                                            
CONECT   27   63                                                            
CONECT   28   66                                                            
CONECT   29   67                                                            
CONECT   30   40   67                                                       
CONECT   31    1   33   37                                                  
CONECT   32    4   34   35                                                  
CONECT   33    2   31   41                                                  
CONECT   34    1    3   32                                                  
CONECT   35    9   32   36                                                  
CONECT   36   11   35   38                                                  
CONECT   37    6   31   52                                                  
CONECT   38    3   36   54                                                  
CONECT   39    2    5   40                                                  
CONECT   40   30   39   42                                                  
CONECT   41    7   33   63                                                  
CONECT   42   13   40   43                                                  
CONECT   43   14   42   45                                                  
CONECT   44    4    8   46                                                  
CONECT   45    5   43   62                                                  
CONECT   46   15   44   48                                                  
CONECT   47    6   10   51                                                  
CONECT   48   16   46   49                                                  
CONECT   49   17   48   53                                                  
CONECT   50    7   12   56                                                  
CONECT   51   18   47   55                                                  
CONECT   52   19   37                                                       
CONECT   53    8   49   64                                                  
CONECT   54   20   38                                                       
CONECT   55   21   51   57                                                  
CONECT   56   22   50   58                                                  
CONECT   57   23   55   59                                                  
CONECT   58   24   56   60                                                  
CONECT   59   10   57   65                                                  
CONECT   60   25   58   61                                                  
CONECT   61   12   60   66                                                  
CONECT   62   26   45                                                       
CONECT   63   27   41                                                       
CONECT   64   53                                                            
CONECT   65   59                                                            
CONECT   66   28   61                                                       
CONECT   67   29   30   68                                                  
CONECT   68   67                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  144    0
END
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3D PDB for HMDB0006580 (Lacto-N-difucohexaose)

COMPND    HMDB0006580
HETATM    1  C1  UNL     1       2.163   4.584   2.175  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.434   4.495   0.895  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.470   5.436   0.089  1.00  0.00           O  
HETATM    4  N1  UNL     1       0.694   3.329   0.589  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.000   3.232  -0.632  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.544   2.077  -1.521  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.014   0.905  -1.181  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.928  -0.060  -0.677  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.695  -0.540  -2.014  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.796  -1.191  -2.933  1.00  0.00           C  
HETATM   11  O3  UNL     1      -0.132  -0.554  -3.467  1.00  0.00           O  
HETATM   12  O4  UNL     1       2.736  -1.340  -1.685  1.00  0.00           O  
HETATM   13  C8  UNL     1       3.984  -0.787  -1.928  1.00  0.00           C  
HETATM   14  O5  UNL     1       4.461  -0.333  -0.720  1.00  0.00           O  
HETATM   15  C9  UNL     1       5.719  -0.640  -0.334  1.00  0.00           C  
HETATM   16  C10 UNL     1       6.079   0.210   0.888  1.00  0.00           C  
HETATM   17  O6  UNL     1       7.350  -0.046   1.357  1.00  0.00           O  
HETATM   18  C11 UNL     1       6.777  -0.483  -1.403  1.00  0.00           C  
HETATM   19  O7  UNL     1       7.292   0.815  -1.313  1.00  0.00           O  
HETATM   20  C12 UNL     1       6.237  -0.675  -2.778  1.00  0.00           C  
HETATM   21  O8  UNL     1       5.841   0.518  -3.393  1.00  0.00           O  
HETATM   22  C13 UNL     1       4.968  -1.542  -2.681  1.00  0.00           C  
HETATM   23  O9  UNL     1       5.406  -2.721  -2.037  1.00  0.00           O  
HETATM   24  C14 UNL     1       0.325  -1.151   0.033  1.00  0.00           C  
HETATM   25  O10 UNL     1      -0.917  -0.674   0.618  1.00  0.00           O  
HETATM   26  C15 UNL     1      -1.873  -1.649   0.536  1.00  0.00           C  
HETATM   27  O11 UNL     1      -2.339  -1.918   1.792  1.00  0.00           O  
HETATM   28  C16 UNL     1      -3.152  -1.008   2.391  1.00  0.00           C  
HETATM   29  C17 UNL     1      -3.557  -1.593   3.743  1.00  0.00           C  
HETATM   30  O12 UNL     1      -4.205  -2.803   3.511  1.00  0.00           O  
HETATM   31  C18 UNL     1      -4.397  -0.803   1.563  1.00  0.00           C  
HETATM   32  O13 UNL     1      -5.093  -1.993   1.348  1.00  0.00           O  
HETATM   33  C19 UNL     1      -3.932  -0.288   0.208  1.00  0.00           C  
HETATM   34  O14 UNL     1      -5.006   0.069  -0.573  1.00  0.00           O  
HETATM   35  C20 UNL     1      -2.973  -1.256  -0.424  1.00  0.00           C  
HETATM   36  O15 UNL     1      -2.594  -1.016  -1.705  1.00  0.00           O  
HETATM   37  C21 UNL     1      -3.091  -1.947  -2.629  1.00  0.00           C  
HETATM   38  O16 UNL     1      -2.058  -2.774  -3.089  1.00  0.00           O  
HETATM   39  C22 UNL     1      -2.366  -3.576  -4.145  1.00  0.00           C  
HETATM   40  C23 UNL     1      -3.383  -4.605  -3.649  1.00  0.00           C  
HETATM   41  C24 UNL     1      -2.920  -2.918  -5.359  1.00  0.00           C  
HETATM   42  O17 UNL     1      -4.160  -3.506  -5.725  1.00  0.00           O  
HETATM   43  C25 UNL     1      -3.172  -1.471  -5.100  1.00  0.00           C  
HETATM   44  O18 UNL     1      -4.067  -1.006  -6.058  1.00  0.00           O  
HETATM   45  C26 UNL     1      -3.843  -1.335  -3.746  1.00  0.00           C  
HETATM   46  O19 UNL     1      -4.159  -0.005  -3.509  1.00  0.00           O  
HETATM   47  C27 UNL     1       1.133  -1.567   1.304  1.00  0.00           C  
HETATM   48  C28 UNL     1       2.168  -2.553   1.004  1.00  0.00           C  
HETATM   49  O20 UNL     1       1.686  -3.579   0.146  1.00  0.00           O  
HETATM   50  O21 UNL     1       1.393  -0.472   2.027  1.00  0.00           O  
HETATM   51  C29 UNL     1       0.737  -0.332   3.232  1.00  0.00           C  
HETATM   52  O22 UNL     1      -0.140   0.708   3.264  1.00  0.00           O  
HETATM   53  C30 UNL     1      -0.166   1.548   4.313  1.00  0.00           C  
HETATM   54  C31 UNL     1      -1.471   2.351   4.228  1.00  0.00           C  
HETATM   55  C32 UNL     1      -0.113   0.916   5.677  1.00  0.00           C  
HETATM   56  O23 UNL     1      -1.319   0.748   6.297  1.00  0.00           O  
HETATM   57  C33 UNL     1       0.620  -0.415   5.645  1.00  0.00           C  
HETATM   58  O24 UNL     1      -0.232  -1.498   5.453  1.00  0.00           O  
HETATM   59  C34 UNL     1       1.585  -0.372   4.440  1.00  0.00           C  
HETATM   60  O25 UNL     1       2.349   0.787   4.658  1.00  0.00           O  
HETATM   61  O26 UNL     1       0.199   2.454  -2.793  1.00  0.00           O  
HETATM   62  C35 UNL     1      -1.086   2.712  -3.068  1.00  0.00           C  
HETATM   63  C36 UNL     1      -1.198   3.517  -4.360  1.00  0.00           C  
HETATM   64  O27 UNL     1      -0.639   2.749  -5.408  1.00  0.00           O  
HETATM   65  C37 UNL     1      -1.973   3.248  -2.008  1.00  0.00           C  
HETATM   66  O28 UNL     1      -3.278   2.716  -2.140  1.00  0.00           O  
HETATM   67  C38 UNL     1      -1.465   3.023  -0.604  1.00  0.00           C  
HETATM   68  O29 UNL     1      -2.185   3.663   0.353  1.00  0.00           O  
HETATM   69  H1  UNL     1       2.539   5.602   2.390  1.00  0.00           H  
HETATM   70  H2  UNL     1       1.570   4.150   3.015  1.00  0.00           H  
HETATM   71  H3  UNL     1       3.079   3.930   2.076  1.00  0.00           H  
HETATM   72  H4  UNL     1       0.673   2.553   1.284  1.00  0.00           H  
HETATM   73  H5  UNL     1       0.172   4.188  -1.215  1.00  0.00           H  
HETATM   74  H6  UNL     1       1.649   2.117  -1.383  1.00  0.00           H  
HETATM   75  H7  UNL     1       1.748   0.484  -0.260  1.00  0.00           H  
HETATM   76  H8  UNL     1       2.051   0.419  -2.422  1.00  0.00           H  
HETATM   77  H9  UNL     1       0.819  -2.226  -3.237  1.00  0.00           H  
HETATM   78  H10 UNL     1       3.742   0.187  -2.487  1.00  0.00           H  
HETATM   79  H11 UNL     1       5.763  -1.697   0.000  1.00  0.00           H  
HETATM   80  H12 UNL     1       5.361   0.082   1.713  1.00  0.00           H  
HETATM   81  H13 UNL     1       6.015   1.300   0.610  1.00  0.00           H  
HETATM   82  H14 UNL     1       7.297  -0.620   2.175  1.00  0.00           H  
HETATM   83  H15 UNL     1       7.599  -1.204  -1.234  1.00  0.00           H  
HETATM   84  H16 UNL     1       6.496   1.426  -1.451  1.00  0.00           H  
HETATM   85  H17 UNL     1       6.964  -1.212  -3.408  1.00  0.00           H  
HETATM   86  H18 UNL     1       5.922   0.341  -4.378  1.00  0.00           H  
HETATM   87  H19 UNL     1       4.722  -1.757  -3.751  1.00  0.00           H  
HETATM   88  H20 UNL     1       6.311  -2.935  -2.336  1.00  0.00           H  
HETATM   89  H21 UNL     1       0.088  -2.078  -0.435  1.00  0.00           H  
HETATM   90  H22 UNL     1      -1.422  -2.585   0.098  1.00  0.00           H  
HETATM   91  H23 UNL     1      -2.701  -0.002   2.527  1.00  0.00           H  
HETATM   92  H24 UNL     1      -4.345  -0.878   4.121  1.00  0.00           H  
HETATM   93  H25 UNL     1      -2.733  -1.630   4.442  1.00  0.00           H  
HETATM   94  H26 UNL     1      -4.493  -3.162   4.379  1.00  0.00           H  
HETATM   95  H27 UNL     1      -5.029  -0.037   2.072  1.00  0.00           H  
HETATM   96  H28 UNL     1      -4.522  -2.766   1.208  1.00  0.00           H  
HETATM   97  H29 UNL     1      -3.371   0.644   0.442  1.00  0.00           H  
HETATM   98  H30 UNL     1      -5.469  -0.728  -0.922  1.00  0.00           H  
HETATM   99  H31 UNL     1      -3.607  -2.218  -0.493  1.00  0.00           H  
HETATM  100  H32 UNL     1      -3.754  -2.638  -2.065  1.00  0.00           H  
HETATM  101  H33 UNL     1      -1.498  -4.205  -4.472  1.00  0.00           H  
HETATM  102  H34 UNL     1      -3.088  -4.825  -2.593  1.00  0.00           H  
HETATM  103  H35 UNL     1      -3.362  -5.541  -4.238  1.00  0.00           H  
HETATM  104  H36 UNL     1      -4.400  -4.169  -3.586  1.00  0.00           H  
HETATM  105  H37 UNL     1      -2.219  -3.081  -6.213  1.00  0.00           H  
HETATM  106  H38 UNL     1      -4.196  -3.678  -6.695  1.00  0.00           H  
HETATM  107  H39 UNL     1      -2.288  -0.823  -5.109  1.00  0.00           H  
HETATM  108  H40 UNL     1      -3.831  -1.468  -6.916  1.00  0.00           H  
HETATM  109  H41 UNL     1      -4.827  -1.858  -3.866  1.00  0.00           H  
HETATM  110  H42 UNL     1      -4.759   0.313  -4.239  1.00  0.00           H  
HETATM  111  H43 UNL     1       0.352  -2.191   1.928  1.00  0.00           H  
HETATM  112  H44 UNL     1       3.142  -2.244   0.625  1.00  0.00           H  
HETATM  113  H45 UNL     1       2.490  -3.097   1.981  1.00  0.00           H  
HETATM  114  H46 UNL     1       0.858  -3.954   0.512  1.00  0.00           H  
HETATM  115  H47 UNL     1       0.082  -1.266   3.288  1.00  0.00           H  
HETATM  116  H48 UNL     1       0.640   2.327   4.213  1.00  0.00           H  
HETATM  117  H49 UNL     1      -2.226   1.835   4.815  1.00  0.00           H  
HETATM  118  H50 UNL     1      -1.310   3.370   4.679  1.00  0.00           H  
HETATM  119  H51 UNL     1      -1.779   2.530   3.181  1.00  0.00           H  
HETATM  120  H52 UNL     1       0.512   1.588   6.325  1.00  0.00           H  
HETATM  121  H53 UNL     1      -1.930   0.106   5.851  1.00  0.00           H  
HETATM  122  H54 UNL     1       1.216  -0.604   6.559  1.00  0.00           H  
HETATM  123  H55 UNL     1      -0.031  -2.261   6.046  1.00  0.00           H  
HETATM  124  H56 UNL     1       2.236  -1.234   4.579  1.00  0.00           H  
HETATM  125  H57 UNL     1       3.303   0.549   4.827  1.00  0.00           H  
HETATM  126  H58 UNL     1      -1.561   1.714  -3.359  1.00  0.00           H  
HETATM  127  H59 UNL     1      -2.259   3.697  -4.662  1.00  0.00           H  
HETATM  128  H60 UNL     1      -0.735   4.518  -4.291  1.00  0.00           H  
HETATM  129  H61 UNL     1      -0.881   3.182  -6.258  1.00  0.00           H  
HETATM  130  H62 UNL     1      -2.077   4.341  -2.144  1.00  0.00           H  
HETATM  131  H63 UNL     1      -3.976   3.332  -1.823  1.00  0.00           H  
HETATM  132  H64 UNL     1      -1.619   1.912  -0.426  1.00  0.00           H  
HETATM  133  H65 UNL     1      -1.700   4.291   0.915  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3    3    4
CONECT    4    5   72
CONECT    5    6   67   73
CONECT    6    7   61   74
CONECT    7    8
CONECT    8    9   24   75
CONECT    9   10   12   76
CONECT   10   11   11   77
CONECT   12   13
CONECT   13   14   22   78
CONECT   14   15
CONECT   15   16   18   79
CONECT   16   17   80   81
CONECT   17   82
CONECT   18   19   20   83
CONECT   19   84
CONECT   20   21   22   85
CONECT   21   86
CONECT   22   23   87
CONECT   23   88
CONECT   24   25   47   89
CONECT   25   26
CONECT   26   27   35   90
CONECT   27   28
CONECT   28   29   31   91
CONECT   29   30   92   93
CONECT   30   94
CONECT   31   32   33   95
CONECT   32   96
CONECT   33   34   35   97
CONECT   34   98
CONECT   35   36   99
CONECT   36   37
CONECT   37   38   45  100
CONECT   38   39
CONECT   39   40   41  101
CONECT   40  102  103  104
CONECT   41   42   43  105
CONECT   42  106
CONECT   43   44   45  107
CONECT   44  108
CONECT   45   46  109
CONECT   46  110
CONECT   47   48   50  111
CONECT   48   49  112  113
CONECT   49  114
CONECT   50   51
CONECT   51   52   59  115
CONECT   52   53
CONECT   53   54   55  116
CONECT   54  117  118  119
CONECT   55   56   57  120
CONECT   56  121
CONECT   57   58   59  122
CONECT   58  123
CONECT   59   60  124
CONECT   60  125
CONECT   61   62
CONECT   62   63   65  126
CONECT   63   64  127  128
CONECT   64  129
CONECT   65   66   67  130
CONECT   66  131
CONECT   67   68  132
CONECT   68  133
END
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SMILES for HMDB0006580 (Lacto-N-difucohexaose)

C[C@@H]1O[C@@H](O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C=O)[C@@H](O)[C@H](O)[C@@H]1O
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INCHI for HMDB0006580 (Lacto-N-difucohexaose)

InChI=1S/C38H65NO29/c1-9-18(46)24(52)28(56)35(59-9)64-16(8-44)32(67-38-33(27(55)22(50)14(6-42)63-38)68-36-29(57)25(53)19(47)10(2)60-36)31(15(7-43)65-37-30(58)26(54)21(49)13(5-41)62-37)66-34-17(39-11(3)45)23(51)20(48)12(4-40)61-34/h7,9-10,12-38,40-42,44,46-58H,4-6,8H2,1-3H3,(H,39,45)/t9-,10-,12+,13+,14+,15-,16+,17+,18+,19+,20+,21-,22-,23+,24+,25+,26-,27-,28-,29-,30+,31+,32+,33+,34+,35-,36-,37+,38+/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Lacto-N-difucohexaose IMeSH
LND 1HMDB
LND IHMDB
LNDFH-IHMDB
O-6-Deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-O-[6-deoxy-a-L-galactopyranosyl-(1->4)]-O-2-acetamido-2-deoxy-b-D-glucopyranosyl-(1->3)-O-b-D-galactopyranosyl-(1->4)-D-glucopyranoseHMDB
O-6-Deoxy-a-L-galactopyranosyl-(1->4)-O-[O-6-deoxy-a-L-galactopyranosyl-(1->2)-b-D-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-b-D-galactopyranosyl-(1->4)-D-glucoseHMDB
O-6-Deoxy-alpha-L-galactopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-O-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-D-glucopyranoseHMDB
O-6-Deoxy-alpha-L-galactopyranosyl-(1->4)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-D-glucoseHMDB
N-[(2R,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R)-4-{[(2R,3R,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}-6-hydroxy-1-oxo-2-{[(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}hexan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidateGenerator, HMDB
Chemical FormulaC38H65NO29
Average Molecular Weight999.912
Monoisotopic Molecular Weight999.364225123
IUPAC NameN-[(2R,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R)-4-{[(2R,3R,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}-6-hydroxy-1-oxo-2-{[(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}hexan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Traditional NameN-[(2R,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R)-4-{[(2R,3R,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}-6-hydroxy-1-oxo-2-{[(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}hexan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CAS Registry Number16789-38-1
SMILES
C[C@@H]1O[C@@H](O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C=O)[C@@H](O)[C@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C38H65NO29/c1-9-18(46)24(52)28(56)35(59-9)64-16(8-44)32(67-38-33(27(55)22(50)14(6-42)63-38)68-36-29(57)25(53)19(47)10(2)60-36)31(15(7-43)65-37-30(58)26(54)21(49)13(5-41)62-37)66-34-17(39-11(3)45)23(51)20(48)12(4-40)61-34/h7,9-10,12-38,40-42,44,46-58H,4-6,8H2,1-3H3,(H,39,45)/t9-,10-,12+,13+,14+,15-,16+,17+,18+,19+,20+,21-,22-,23+,24+,25+,26-,27-,28-,29-,30+,31+,32+,33+,34+,35-,36-,37+,38+/m0/s1
InChI KeyPSJVAGXZRSPYJB-UUXGNFCPSA-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentOligosaccharides
Alternative Parents
Substituents
  • Oligosaccharide
  • Fatty acyl glycoside
  • N-acyl-alpha-hexosamine
  • Alkyl glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty acyl
  • Oxane
  • Acetamide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Acetal
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Organopnictogen compound
  • Carbonyl group
  • Aldehyde
  • Primary alcohol
  • Organonitrogen compound
  • Organic nitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility175 g/LALOGPS
logP-2ALOGPS
logP-11ChemAxon
logS-0.76ALOGPS
pKa (Strongest Acidic)11.41ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count29ChemAxon
Hydrogen Donor Count18ChemAxon
Polar Surface Area482.38 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity207.43 m³·mol⁻¹ChemAxon
Polarizability93.21 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+276.63830932474
DeepCCS[M-H]-274.91930932474
DeepCCS[M-2H]-308.95230932474
DeepCCS[M+Na]+282.79530932474
AllCCS[M+H]+279.432859911
AllCCS[M+H-H2O]+280.132859911
AllCCS[M+NH4]+278.832859911
AllCCS[M+Na]+278.632859911
AllCCS[M-H]-327.732859911
AllCCS[M+Na-2H]-332.732859911
AllCCS[M+HCOO]-338.332859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lacto-N-difucohexaose 10V, Positive-QTOFsplash10-00el-1100027194-d0a3b1ed91774365d72a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lacto-N-difucohexaose 20V, Positive-QTOFsplash10-006x-0100039141-b5d6bef1b4aa3a7db72c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lacto-N-difucohexaose 40V, Positive-QTOFsplash10-01ox-4420059142-ee76e600a06c10e394d62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lacto-N-difucohexaose 10V, Negative-QTOFsplash10-01q9-2501015977-3b2eee873f6a3c9351522017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lacto-N-difucohexaose 20V, Negative-QTOFsplash10-03e9-1910017136-e17831ccb3aecc7d98002017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lacto-N-difucohexaose 40V, Negative-QTOFsplash10-03fr-3900011210-bd9426601aa6003518672017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lacto-N-difucohexaose 10V, Positive-QTOFsplash10-0uei-5032003098-59e98a950bca4ac4f40d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lacto-N-difucohexaose 20V, Positive-QTOFsplash10-0uel-4902005252-cf0830c4aae88c6066482021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lacto-N-difucohexaose 40V, Positive-QTOFsplash10-003g-9300010011-7b047c2c81810697928e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lacto-N-difucohexaose 10V, Negative-QTOFsplash10-0f6t-0100000139-747f2d69bfdd3bf7f31d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lacto-N-difucohexaose 20V, Negative-QTOFsplash10-0a4l-9601000058-3336b5b612d3d433f1432021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lacto-N-difucohexaose 40V, Negative-QTOFsplash10-0a6u-9210055052-5780c2f57b0e2a457b122021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Breast Milk
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
Breast MilkDetected and Quantified0.550 uMAdult (>18 years old)FemaleNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Not Specified
Premature neonates		 details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023982
KNApSAcK IDNot Available
Chemspider ID2339585
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3082109
PDB IDNot Available
ChEBI ID89922
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Morrow AL, Ruiz-Palacios GM, Altaye M, Jiang X, Guerrero ML, Meinzen-Derr JK, Farkas T, Chaturvedi P, Pickering LK, Newburg DS: Human milk oligosaccharides are associated with protection against diarrhea in breast-fed infants. J Pediatr. 2004 Sep;145(3):297-303. [PubMed:15343178 ]
  2. Asakuma S, Urashima T, Akahori M, Obayashi H, Nakamura T, Kimura K, Watanabe Y, Arai I, Sanai Y: Variation of major neutral oligosaccharides levels in human colostrum. Eur J Clin Nutr. 2008 Apr;62(4):488-94. Epub 2007 Mar 21. [PubMed:17375110 ]
  3. Sumiyoshi W, Urashima T, Nakamura T, Arai I, Saito T, Tsumura N, Wang B, Brand-Miller J, Watanabe Y, Kimura K: Determination of each neutral oligosaccharide in the milk of Japanese women during the course of lactation. Br J Nutr. 2003 Jan;89(1):61-9. [PubMed:12568665 ]