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Showing metabocard for Difucosyllactohexaose (HMDB0006618)

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enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2007-05-25 11:58:44 UTC
Update Date2021-09-14 15:18:58 UTC
HMDB IDHMDB0006618
Secondary Accession Numbers
  • HMDB06618
Metabolite Identification
Common NameDifucosyllactohexaose
DescriptionDifucosyllactohexaose 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 fucosyloligosaccharides. (PMID: 16289347 , 11273599 , 3401331 , 15343178 , 17375110 , 12568665 ).
Structure
Data?1582752397
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006618 (Difucosyllactohexaose)


  Mrv0541 06301311492D          

 93 99  0  0  0  0            999 V2000
    3.4512    3.8352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4512    3.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    2.5977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8801    3.0102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8801    3.8352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1657    4.2477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7367    4.2477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223    3.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3078    4.2477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5933    3.8352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5933    3.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3078    2.5977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0223    3.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212    4.2477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356    3.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501    4.2477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2646    3.8352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2646    3.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501    2.5977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8356    3.0102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9790    4.2477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6935    3.8352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4080    4.2477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1225    3.8351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6935    3.0102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9791    2.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4080    2.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4080    1.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501    5.0727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    5.0727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5946    4.2477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5946    2.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605    2.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605    1.7306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1460    1.3181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1460    0.4931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8605    0.0806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5750    0.4931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5750    1.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894    0.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0039    0.4931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605   -0.7444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315    0.0806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118    1.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501    1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356    1.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501    0.1227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5501   -0.7023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8356   -1.1148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1212   -0.7023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1212    0.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2646   -1.1149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2646   -1.9399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5501   -2.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501   -3.1773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2646   -3.5899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9790   -3.1774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9791   -2.3524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2646   -4.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6935   -3.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933   -1.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077   -0.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356   -1.9398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211   -2.3523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1211   -3.1773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5934   -3.5898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3079   -3.1773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3078   -2.3523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5933   -1.9398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998   -3.9140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223   -1.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223   -3.5898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5934   -4.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223   -1.1148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4080    5.0727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1225    3.0101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6935   -1.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3078    1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933    1.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212    2.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3078    5.0727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212    5.0727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933    5.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933    6.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8370    4.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8370    5.0726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643    1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767   -3.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2646    0.5352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9791   -0.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6935    0.5352    0.0000 C   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
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  1  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
 13  8  1  0  0  0  0
 10 14  1  1  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  1  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 29  1  6  0  0  0
  6 30  1  1  0  0  0
  5 31  1  6  0  0  0
  4 32  1  6  0  0  0
 13 33  1  0  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 35 44  1  1  0  0  0
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 47 48  1  0  0  0  0
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 59 78  1  6  0  0  0
 12 79  1  1  0  0  0
 79 80  1  0  0  0  0
 20 81  1  1  0  0  0
  9 82  1  6  0  0  0
 24 86  1  0  0  0  0
  3 88  1  6  0  0  0
 56 89  1  1  0  0  0
 48 90  1  1  0  0  0
 82 84  1  0  0  0  0
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 90 92  1  0  0  0  0
 91 92  2  0  0  0  0
 92 93  1  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  4  82  83  84  85
M  SBL   1  1  88
M  SMT   1 NHAc
M  SAP   1  1  82   9  1
M  SCL   1 CXN
M  SDS EXP  1   1
M  SAL   2  2  86  87
M  SBL   2  1  89
M  SMT   2 CHO
M  SAP   2  1  86  24  1
M  SCL   2 CXN
M  SDS EXP  1   2
M  SAL   3  1  88
M  SBL   3  1  90
M  SMT   3 Me
M  SAP   3  1  88   3  1
M  SCL   3 CXN
M  SDS EXP  1   3
M  SAL   4  1  89
M  SBL   4  1  91
M  SMT   4 Me
M  SAP   4  1  89  56  1
M  SCL   4 CXN
M  SDS EXP  1   4
M  SAL   5  4  90  91  92  93
M  SBL   5  1  92
M  SMT   5 NHAc
M  SAP   5  1  90  48  1
M  SCL   5 CXN
M  SDS EXP  1   5
M  END
Download

3D MOL for HMDB0006618 (Difucosyllactohexaose)

HMDB0006618
     RDKit          3D
Difucosyllactohexaose
181187  0  0  0  0  0  0  0  0999 V2000
    5.5646    0.7779    3.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987    0.2352    2.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -0.3022    2.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0439    0.2807    1.1952 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1576   -0.2726    0.2096 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8503   -1.2854   -0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5121   -2.1537    0.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689   -3.3494    0.3225 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5708   -3.4469    1.7077 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7434   -3.1148    2.3794 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5745   -2.9577    3.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8237   -4.1543    2.1538 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4926   -5.3502    2.7446 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0671   -4.3707    0.6651 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7780   -5.5697    0.5464 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7312   -4.5322    0.0063 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8052   -4.7726   -1.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6433   -0.6561   -1.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9810   -0.8889   -1.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6499   -1.4274   -2.6845 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8880   -2.7966   -2.4037 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5835   -3.3739   -3.4772 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5486   -4.8606   -3.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1193   -5.3670   -2.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0301   -2.9127   -3.4299 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8782   -3.9197   -3.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0933   -1.6691   -2.5370 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7426   -2.1119   -1.2556 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9557   -0.7937   -3.0149 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0547   -0.5878   -4.4158 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454    0.7995   -2.0045 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5141    1.2355   -3.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8499    1.4535   -3.6887 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8134    0.7003   -1.9458 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5422    0.8459   -0.5699 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1849    0.9787   -0.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418    2.2683    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455    2.8415   -0.7713 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8015    2.2287   -2.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6555    2.5210   -0.2596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9861    1.1323   -0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2093    0.6493   -0.3649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190    1.3211   -0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0006618 (Difucosyllactohexaose)


  Mrv0541 06301311492D          

 93 99  0  0  0  0            999 V2000
    3.4512    3.8352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8801    3.0102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.0223    3.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212    4.2477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356    3.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501    4.2477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2646    3.8352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2646    3.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501    2.5977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8356    3.0102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9790    4.2477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6935    3.8352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4080    4.2477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1225    3.8351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6935    3.0102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9791    2.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4080    2.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4080    1.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501    5.0727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    5.0727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5946    4.2477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5946    2.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605    2.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605    1.7306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1460    1.3181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1460    0.4931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8605    0.0806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5750    0.4931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5750    1.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894    0.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0039    0.4931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605   -0.7444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315    0.0806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118    1.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501    1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356    1.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501    0.1227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5501   -0.7023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8356   -1.1148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1212   -0.7023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1212    0.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2646   -1.1149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2646   -1.9399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5501   -2.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501   -3.1773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2646   -3.5899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9790   -3.1774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9791   -2.3524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2646   -4.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6935   -3.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933   -1.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077   -0.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356   -1.9398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211   -2.3523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1211   -3.1773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5934   -3.5898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3079   -3.1773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3078   -2.3523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5933   -1.9398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998   -3.9140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223   -1.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223   -3.5898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5934   -4.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223   -1.1148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4080    5.0727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1225    3.0101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6935   -1.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3078    1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933    1.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212    2.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3078    5.0727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212    5.0727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933    5.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933    6.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8370    4.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8370    5.0726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643    1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767   -3.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2646    0.5352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9791   -0.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9791    0.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6935    0.5352    0.0000 C   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
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 13  8  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  1  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 29  1  6  0  0  0
  6 30  1  1  0  0  0
  5 31  1  6  0  0  0
  4 32  1  6  0  0  0
 13 33  1  0  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 38 40  1  6  0  0  0
 40 41  1  0  0  0  0
 37 42  1  6  0  0  0
 36 43  1  6  0  0  0
 35 44  1  1  0  0  0
 19 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 47  1  0  0  0  0
 49 53  1  6  0  0  0
 54 53  1  6  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 54  1  0  0  0  0
 57 60  1  1  0  0  0
 58 61  1  1  0  0  0
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 62 63  1  0  0  0  0
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 65 64  1  6  0  0  0
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 66 67  1  0  0  0  0
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 68 69  1  0  0  0  0
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 70 65  1  0  0  0  0
 66 71  1  1  0  0  0
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 68 73  1  6  0  0  0
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 59 78  1  6  0  0  0
 12 79  1  1  0  0  0
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 20 81  1  1  0  0  0
  9 82  1  6  0  0  0
 24 86  1  0  0  0  0
  3 88  1  6  0  0  0
 56 89  1  1  0  0  0
 48 90  1  1  0  0  0
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 83 84  2  0  0  0  0
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 86 87  2  0  0  0  0
 90 92  1  0  0  0  0
 91 92  2  0  0  0  0
 92 93  1  0  0  0  0
M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  4  82  83  84  85
M  SBL   1  1  88
M  SMT   1 NHAc
M  SAP   1  1  82   9  1
M  SCL   1 CXN
M  SDS EXP  1   1
M  SAL   2  2  86  87
M  SBL   2  1  89
M  SMT   2 CHO
M  SAP   2  1  86  24  1
M  SCL   2 CXN
M  SDS EXP  1   2
M  SAL   3  1  88
M  SBL   3  1  90
M  SMT   3 Me
M  SAP   3  1  88   3  1
M  SCL   3 CXN
M  SDS EXP  1   3
M  SAL   4  1  89
M  SBL   4  1  91
M  SMT   4 Me
M  SAP   4  1  89  56  1
M  SCL   4 CXN
M  SDS EXP  1   4
M  SAL   5  4  90  91  92  93
M  SBL   5  1  92
M  SMT   5 NHAc
M  SAP   5  1  90  48  1
M  SCL   5 CXN
M  SDS EXP  1   5
M  END
> <DATABASE_ID>
HMDB0006618

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(OC[C@H]3O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H](O)C(O[C@@H]4O[C@H](CO)C(O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)C(O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(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/C52H88N2O39/c1-12-25(65)31(71)35(75)48(81-12)91-43-23(53-14(3)61)46(85-20(9-59)41(43)89-50-37(77)33(73)28(68)18(7-57)83-50)80-11-22-30(70)45(39(79)52(87-22)88-40(17(64)6-56)27(67)16(63)5-55)93-47-24(54-15(4)62)44(92-49-36(76)32(72)26(66)13(2)82-49)42(21(10-60)86-47)90-51-38(78)34(74)29(69)19(8-58)84-51/h5,12-13,16-52,56-60,63-79H,6-11H2,1-4H3,(H,53,61)(H,54,62)/t12-,13-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28-,29-,30-,31+,32+,33-,34-,35-,36-,37+,38+,39+,40+,41+,42?,43+,44?,45?,46?,47-,48-,49-,50-,51-,52-/m0/s1

> <INCHI_KEY>
XOHQYIKZIFWWAG-MPHKLDOWSA-N

> <FORMULA>
C52H88N2O39

> <MOLECULAR_WEIGHT>
1365.2451

> <EXACT_MASS>
1364.496421084

> <JCHEM_ACCEPTOR_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
128.71859423593185

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
24

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3R,4R,5S,6R)-2-{[(2R,3S,5R,6S)-4-{[(2S,3R,6R)-3-acetamido-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-2-yl]oxy}-3,5-dihydroxy-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-2-yl]methoxy}-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>
-1.76

> <JCHEM_LOGP>
-14.446460536666665

> <ALOGPS_LOGS>
-0.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.661718837590085

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.287489044631215

> <JCHEM_PKA_STRONGEST_BASIC>
-3.947516990657543

> <JCHEM_POLAR_SURFACE_AREA>
649.5500000000003

> <JCHEM_REFRACTIVITY>
283.35390000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3R,4R,5S,6R)-2-{[(2R,3S,5R,6S)-4-{[(2S,3R,6R)-3-acetamido-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-2-yl]oxy}-3,5-dihydroxy-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-2-yl]methoxy}-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

$$$$
Download

3D-SDF for HMDB0006618 (Difucosyllactohexaose)

HMDB0006618
     RDKit          3D
Difucosyllactohexaose
181187  0  0  0  0  0  0  0  0999 V2000
    5.5646    0.7779    3.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987    0.2352    2.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -0.3022    2.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0439    0.2807    1.1952 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1576   -0.2726    0.2096 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8503   -1.2854   -0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5121   -2.1537    0.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689   -3.3494    0.3225 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5708   -3.4469    1.7077 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7434   -3.1148    2.3794 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5745   -2.9577    3.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8237   -4.1543    2.1538 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4926   -5.3502    2.7446 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0671   -4.3707    0.6651 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7780   -5.5697    0.5464 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7312   -4.5322    0.0063 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8052   -4.7726   -1.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6433   -0.6561   -1.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9810   -0.8889   -1.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6499   -1.4274   -2.6845 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8880   -2.7966   -2.4037 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5835   -3.3739   -3.4772 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5486   -4.8606   -3.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
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 66156  1  0
 67157  1  1
 68158  1  0
 69159  1  6
 70160  1  0
 71161  1  1
 72162  1  0
 73163  1  6
 74164  1  0
 76165  1  0
 76166  1  0
 76167  1  0
 79168  1  6
 81169  1  6
 82170  1  6
 83171  1  0
 84172  1  0
 84173  1  0
 85174  1  0
 86175  1  1
 87176  1  0
 88177  1  1
 89178  1  0
 90179  1  0
 92180  1  1
 93181  1  0
M  END
Download

PDB for HMDB0006618 (Difucosyllactohexaose)

HEADER    PROTEIN                                 30-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-13         0                                  
HETATM    1  C   UNK     0       6.442   7.159   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.442   5.619   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.776   4.849   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.110   5.619   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.110   7.159   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.776   7.929   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.109   7.929   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.775   7.159   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.441   7.929   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.107   7.159   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.107   5.619   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.441   4.849   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.775   5.619   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.226   7.929   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.560   7.159   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.894   7.929   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.227   7.159   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.227   5.619   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.894   4.849   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.560   5.619   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.561   7.929   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.895   7.159   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.228   7.929   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.562   7.159   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.895   5.619   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.561   4.849   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -8.228   4.849   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -8.228   3.309   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.894   9.469   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       7.776   9.469   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      10.443   7.929   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      10.443   4.849   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.340   4.849   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.340   3.230   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.006   2.460   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.006   0.920   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.340   0.150   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.673   0.920   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.673   2.460   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.007   0.150   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.341   0.920   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.340  -1.390   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.672   0.150   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.449   2.286   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.894   3.309   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.560   2.539   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.560   0.999   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.894   0.229   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.894  -1.311   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.560  -2.081   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.226  -1.311   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -0.226   0.229   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -4.227  -2.081   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -4.227  -3.621   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -2.894  -4.391   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -2.894  -5.931   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.227  -6.701   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -5.561  -5.931   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -5.561  -4.391   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -4.227  -8.241   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -6.895  -6.701   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       1.107  -2.081   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       2.441  -1.311   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -1.560  -3.621   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -0.226  -4.391   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -0.226  -5.931   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       1.108  -6.701   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       2.441  -5.931   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       2.441  -4.391   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       1.107  -3.621   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -1.120  -7.306   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       3.775  -3.621   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       3.775  -6.701   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       1.108  -8.241   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       3.775  -2.081   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -8.228   9.469   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      -9.562   5.619   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      -6.895  -3.621   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0       2.441   3.309   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0       1.107   2.539   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      -0.226   4.849   0.000  0.00  0.00           O+0
HETATM   82  N   NHAc     1       2.441   9.469   0.000  0.00  0.00           N+0
HETATM   83  O   NHAc     1      -0.226   9.469   0.000  0.00  0.00           O+0
HETATM   84  C   NHAc     1       1.107  10.239   0.000  0.00  0.00           C+0
HETATM   85  C   NHAc     1       1.107  11.779   0.000  0.00  0.00           C+0
HETATM   86  C   CHO     2     -10.896   7.929   0.000  0.00  0.00           C+0
HETATM   87  O   CHO     2     -10.896   9.469   0.000  0.00  0.00           O+0
HETATM   88  C    Me     3       7.773   3.309   0.000  0.00  0.00           C+0
HETATM   89  C    Me     4      -1.450  -5.656   0.000  0.00  0.00           C+0
HETATM   90  N   NHAc     5      -4.227   0.999   0.000  0.00  0.00           N+0
HETATM   91  O   NHAc     5      -5.561  -1.311   0.000  0.00  0.00           O+0
HETATM   92  C   NHAc     5      -5.561   0.229   0.000  0.00  0.00           C+0
HETATM   93  C   NHAc     5      -6.895   0.999   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   88                                                  
CONECT    4    3    5   32                                                  
CONECT    5    4    6   31                                                  
CONECT    6    5    1   30                                                  
CONECT    7    1    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   82                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   79                                                  
CONECT   13   12    8   33                                                  
CONECT   14   10   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   29                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   45                                                  
CONECT   20   19   15   81                                                  
CONECT   21   17   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24   76                                                  
CONECT   24   23   77   86                                                  
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27                                                            
CONECT   29   16                                                            
CONECT   30    6                                                            
CONECT   31    5                                                            
CONECT   32    4                                                            
CONECT   33   13   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36   44                                                  
CONECT   36   35   37   43                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   34                                                       
CONECT   40   38   41                                                       
CONECT   41   40                                                            
CONECT   42   37                                                            
CONECT   43   36                                                            
CONECT   44   35                                                            
CONECT   45   19   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49   90                                                  
CONECT   49   48   50   53                                                  
CONECT   50   49   51   64                                                  
CONECT   51   50   52   62                                                  
CONECT   52   51   47                                                       
CONECT   53   49   54                                                       
CONECT   54   53   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   89                                                  
CONECT   57   56   58   60                                                  
CONECT   58   57   59   61                                                  
CONECT   59   58   54   78                                                  
CONECT   60   57                                                            
CONECT   61   58                                                            
CONECT   62   51   63                                                       
CONECT   63   62                                                            
CONECT   64   50   65                                                       
CONECT   65   64   66   70                                                  
CONECT   66   65   67   71                                                  
CONECT   67   66   68   74                                                  
CONECT   68   67   69   73                                                  
CONECT   69   68   70   72                                                  
CONECT   70   69   65                                                       
CONECT   71   66                                                            
CONECT   72   69   75                                                       
CONECT   73   68                                                            
CONECT   74   67                                                            
CONECT   75   72                                                            
CONECT   76   23                                                            
CONECT   77   24                                                            
CONECT   78   59                                                            
CONECT   79   12   80                                                       
CONECT   80   79                                                            
CONECT   81   20                                                            
CONECT   82    9   84                                                       
CONECT   83   84                                                            
CONECT   84   82   83   85                                                  
CONECT   85   84                                                            
CONECT   86   24   87                                                       
CONECT   87   86                                                            
CONECT   88    3                                                            
CONECT   89   56                                                            
CONECT   90   48   92                                                       
CONECT   91   92                                                            
CONECT   92   90   91   93                                                  
CONECT   93   92                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  198    0
END
Download

3D PDB for HMDB0006618 (Difucosyllactohexaose)

COMPND    HMDB0006618
HETATM    1  C1  UNL     1       5.565   0.778   3.655  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.699   0.235   2.599  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.600  -0.302   2.881  1.00  0.00           O  
HETATM    4  N1  UNL     1       5.044   0.281   1.195  1.00  0.00           N  
HETATM    5  C3  UNL     1       4.158  -0.273   0.210  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.850  -1.285  -0.704  1.00  0.00           C  
HETATM    7  O2  UNL     1       5.512  -2.154   0.156  1.00  0.00           O  
HETATM    8  C5  UNL     1       4.869  -3.349   0.322  1.00  0.00           C  
HETATM    9  O3  UNL     1       4.571  -3.447   1.708  1.00  0.00           O  
HETATM   10  C6  UNL     1       5.743  -3.115   2.379  1.00  0.00           C  
HETATM   11  C7  UNL     1       5.575  -2.958   3.858  1.00  0.00           C  
HETATM   12  C8  UNL     1       6.824  -4.154   2.154  1.00  0.00           C  
HETATM   13  O4  UNL     1       6.493  -5.350   2.745  1.00  0.00           O  
HETATM   14  C9  UNL     1       7.067  -4.371   0.665  1.00  0.00           C  
HETATM   15  O5  UNL     1       7.778  -5.570   0.546  1.00  0.00           O  
HETATM   16  C10 UNL     1       5.731  -4.532   0.006  1.00  0.00           C  
HETATM   17  O6  UNL     1       5.805  -4.773  -1.367  1.00  0.00           O  
HETATM   18  C11 UNL     1       5.643  -0.656  -1.778  1.00  0.00           C  
HETATM   19  O7  UNL     1       6.981  -0.889  -1.621  1.00  0.00           O  
HETATM   20  C12 UNL     1       7.650  -1.427  -2.685  1.00  0.00           C  
HETATM   21  O8  UNL     1       7.888  -2.797  -2.404  1.00  0.00           O  
HETATM   22  C13 UNL     1       8.583  -3.374  -3.477  1.00  0.00           C  
HETATM   23  C14 UNL     1       8.549  -4.861  -3.340  1.00  0.00           C  
HETATM   24  O9  UNL     1       9.119  -5.367  -2.199  1.00  0.00           O  
HETATM   25  C15 UNL     1      10.030  -2.913  -3.430  1.00  0.00           C  
HETATM   26  O10 UNL     1      10.878  -3.920  -3.021  1.00  0.00           O  
HETATM   27  C16 UNL     1      10.093  -1.669  -2.537  1.00  0.00           C  
HETATM   28  O11 UNL     1       9.743  -2.112  -1.256  1.00  0.00           O  
HETATM   29  C17 UNL     1       8.956  -0.794  -3.015  1.00  0.00           C  
HETATM   30  O12 UNL     1       9.055  -0.588  -4.416  1.00  0.00           O  
HETATM   31  C18 UNL     1       5.245   0.799  -2.005  1.00  0.00           C  
HETATM   32  C19 UNL     1       5.514   1.236  -3.401  1.00  0.00           C  
HETATM   33  O13 UNL     1       6.850   1.454  -3.689  1.00  0.00           O  
HETATM   34  O14 UNL     1       3.813   0.700  -1.946  1.00  0.00           O  
HETATM   35  C20 UNL     1       3.542   0.846  -0.570  1.00  0.00           C  
HETATM   36  O15 UNL     1       2.185   0.979  -0.319  1.00  0.00           O  
HETATM   37  C21 UNL     1       1.842   2.268   0.053  1.00  0.00           C  
HETATM   38  C22 UNL     1       0.746   2.842  -0.771  1.00  0.00           C  
HETATM   39  O16 UNL     1       0.801   2.229  -2.048  1.00  0.00           O  
HETATM   40  C23 UNL     1      -0.655   2.521  -0.260  1.00  0.00           C  
HETATM   41  C24 UNL     1      -0.986   1.132  -0.702  1.00  0.00           C  
HETATM   42  O17 UNL     1      -2.209   0.649  -0.365  1.00  0.00           O  
HETATM   43  C25 UNL     1      -3.319   1.321  -0.776  1.00  0.00           C  
HETATM   44  O18 UNL     1      -3.988   1.813   0.346  1.00  0.00           O  
HETATM   45  C26 UNL     1      -4.490   0.790   1.152  1.00  0.00           C  
HETATM   46  C27 UNL     1      -3.461   0.229   2.102  1.00  0.00           C  
HETATM   47  O19 UNL     1      -3.024   1.289   2.898  1.00  0.00           O  
HETATM   48  C28 UNL     1      -5.203  -0.266   0.341  1.00  0.00           C  
HETATM   49  O20 UNL     1      -6.243  -0.758   1.076  1.00  0.00           O  
HETATM   50  C29 UNL     1      -6.261  -2.117   1.266  1.00  0.00           C  
HETATM   51  O21 UNL     1      -7.400  -2.622   0.680  1.00  0.00           O  
HETATM   52  C30 UNL     1      -8.507  -2.732   1.476  1.00  0.00           C  
HETATM   53  C31 UNL     1      -9.041  -1.471   2.060  1.00  0.00           C  
HETATM   54  O22 UNL     1     -10.172  -1.816   2.844  1.00  0.00           O  
HETATM   55  C32 UNL     1      -8.385  -3.764   2.580  1.00  0.00           C  
HETATM   56  O23 UNL     1      -9.070  -3.442   3.726  1.00  0.00           O  
HETATM   57  C33 UNL     1      -6.939  -3.915   2.905  1.00  0.00           C  
HETATM   58  O24 UNL     1      -6.724  -4.324   4.214  1.00  0.00           O  
HETATM   59  C34 UNL     1      -6.137  -2.632   2.648  1.00  0.00           C  
HETATM   60  O25 UNL     1      -4.788  -3.064   2.824  1.00  0.00           O  
HETATM   61  C35 UNL     1      -5.576   0.426  -0.959  1.00  0.00           C  
HETATM   62  O26 UNL     1      -6.530  -0.224  -1.702  1.00  0.00           O  
HETATM   63  C36 UNL     1      -7.641   0.605  -1.846  1.00  0.00           C  
HETATM   64  O27 UNL     1      -8.697   0.017  -1.149  1.00  0.00           O  
HETATM   65  C37 UNL     1      -9.483  -0.827  -1.881  1.00  0.00           C  
HETATM   66  C38 UNL     1     -10.865  -0.207  -2.118  1.00  0.00           C  
HETATM   67  C39 UNL     1      -8.877  -1.400  -3.118  1.00  0.00           C  
HETATM   68  O28 UNL     1      -9.925  -1.993  -3.852  1.00  0.00           O  
HETATM   69  C40 UNL     1      -8.206  -0.412  -4.018  1.00  0.00           C  
HETATM   70  O29 UNL     1      -8.992  -0.140  -5.144  1.00  0.00           O  
HETATM   71  C41 UNL     1      -8.050   0.877  -3.252  1.00  0.00           C  
HETATM   72  O30 UNL     1      -7.267   1.774  -3.925  1.00  0.00           O  
HETATM   73  C42 UNL     1      -4.249   0.586  -1.679  1.00  0.00           C  
HETATM   74  N2  UNL     1      -4.353   1.124  -3.007  1.00  0.00           N  
HETATM   75  C43 UNL     1      -4.100   0.400  -4.180  1.00  0.00           C  
HETATM   76  C44 UNL     1      -4.238   1.064  -5.493  1.00  0.00           C  
HETATM   77  O31 UNL     1      -3.751  -0.820  -4.187  1.00  0.00           O  
HETATM   78  O32 UNL     1      -0.752   2.719   1.113  1.00  0.00           O  
HETATM   79  C45 UNL     1       0.382   3.390   1.618  1.00  0.00           C  
HETATM   80  O33 UNL     1       0.131   3.867   2.885  1.00  0.00           O  
HETATM   81  C46 UNL     1       0.133   5.309   2.871  1.00  0.00           C  
HETATM   82  C47 UNL     1       1.174   5.742   3.850  1.00  0.00           C  
HETATM   83  O34 UNL     1       0.837   5.330   5.134  1.00  0.00           O  
HETATM   84  C48 UNL     1       1.624   7.158   3.766  1.00  0.00           C  
HETATM   85  O35 UNL     1       2.782   7.289   4.580  1.00  0.00           O  
HETATM   86  C49 UNL     1      -1.293   5.638   3.284  1.00  0.00           C  
HETATM   87  O36 UNL     1      -2.098   4.993   2.289  1.00  0.00           O  
HETATM   88  C50 UNL     1      -1.652   7.092   3.158  1.00  0.00           C  
HETATM   89  O37 UNL     1      -1.330   7.602   1.920  1.00  0.00           O  
HETATM   90  C51 UNL     1      -3.179   7.109   3.213  1.00  0.00           C  
HETATM   91  O38 UNL     1      -3.773   6.733   4.199  1.00  0.00           O  
HETATM   92  C52 UNL     1       1.491   2.364   1.545  1.00  0.00           C  
HETATM   93  O39 UNL     1       2.584   2.676   2.314  1.00  0.00           O  
HETATM   94  H1  UNL     1       6.551   0.254   3.730  1.00  0.00           H  
HETATM   95  H2  UNL     1       5.040   0.804   4.639  1.00  0.00           H  
HETATM   96  H3  UNL     1       5.800   1.833   3.414  1.00  0.00           H  
HETATM   97  H4  UNL     1       5.963   0.732   0.987  1.00  0.00           H  
HETATM   98  H5  UNL     1       3.313  -0.764   0.761  1.00  0.00           H  
HETATM   99  H6  UNL     1       3.978  -1.884  -1.108  1.00  0.00           H  
HETATM  100  H7  UNL     1       3.928  -3.431  -0.268  1.00  0.00           H  
HETATM  101  H8  UNL     1       6.152  -2.162   1.969  1.00  0.00           H  
HETATM  102  H9  UNL     1       6.306  -2.176   4.203  1.00  0.00           H  
HETATM  103  H10 UNL     1       5.781  -3.907   4.409  1.00  0.00           H  
HETATM  104  H11 UNL     1       4.568  -2.563   4.081  1.00  0.00           H  
HETATM  105  H12 UNL     1       7.767  -3.721   2.568  1.00  0.00           H  
HETATM  106  H13 UNL     1       7.091  -5.500   3.519  1.00  0.00           H  
HETATM  107  H14 UNL     1       7.581  -3.506   0.252  1.00  0.00           H  
HETATM  108  H15 UNL     1       7.115  -6.286   0.396  1.00  0.00           H  
HETATM  109  H16 UNL     1       5.218  -5.427   0.495  1.00  0.00           H  
HETATM  110  H17 UNL     1       5.962  -5.750  -1.466  1.00  0.00           H  
HETATM  111  H18 UNL     1       5.362  -1.108  -2.764  1.00  0.00           H  
HETATM  112  H19 UNL     1       7.035  -1.491  -3.611  1.00  0.00           H  
HETATM  113  H20 UNL     1       8.170  -3.104  -4.465  1.00  0.00           H  
HETATM  114  H21 UNL     1       7.533  -5.285  -3.544  1.00  0.00           H  
HETATM  115  H22 UNL     1       9.167  -5.266  -4.203  1.00  0.00           H  
HETATM  116  H23 UNL     1       8.822  -6.316  -2.120  1.00  0.00           H  
HETATM  117  H24 UNL     1      10.320  -2.591  -4.437  1.00  0.00           H  
HETATM  118  H25 UNL     1      11.073  -3.919  -2.056  1.00  0.00           H  
HETATM  119  H26 UNL     1      11.060  -1.180  -2.533  1.00  0.00           H  
HETATM  120  H27 UNL     1      10.503  -2.416  -0.728  1.00  0.00           H  
HETATM  121  H28 UNL     1       9.049   0.243  -2.599  1.00  0.00           H  
HETATM  122  H29 UNL     1       9.851  -0.044  -4.637  1.00  0.00           H  
HETATM  123  H30 UNL     1       5.525   1.488  -1.230  1.00  0.00           H  
HETATM  124  H31 UNL     1       5.044   0.535  -4.155  1.00  0.00           H  
HETATM  125  H32 UNL     1       4.994   2.212  -3.646  1.00  0.00           H  
HETATM  126  H33 UNL     1       7.123   2.369  -3.360  1.00  0.00           H  
HETATM  127  H34 UNL     1       4.027   1.809  -0.314  1.00  0.00           H  
HETATM  128  H35 UNL     1       2.749   2.901  -0.035  1.00  0.00           H  
HETATM  129  H36 UNL     1       0.816   3.917  -0.982  1.00  0.00           H  
HETATM  130  H37 UNL     1       1.174   1.341  -1.919  1.00  0.00           H  
HETATM  131  H38 UNL     1      -1.336   3.240  -0.750  1.00  0.00           H  
HETATM  132  H39 UNL     1      -0.213   0.461  -0.267  1.00  0.00           H  
HETATM  133  H40 UNL     1      -0.823   1.116  -1.822  1.00  0.00           H  
HETATM  134  H41 UNL     1      -2.983   2.227  -1.352  1.00  0.00           H  
HETATM  135  H42 UNL     1      -5.228   1.324   1.831  1.00  0.00           H  
HETATM  136  H43 UNL     1      -2.675  -0.367   1.651  1.00  0.00           H  
HETATM  137  H44 UNL     1      -4.030  -0.456   2.786  1.00  0.00           H  
HETATM  138  H45 UNL     1      -2.983   1.034   3.861  1.00  0.00           H  
HETATM  139  H46 UNL     1      -4.454  -1.030   0.049  1.00  0.00           H  
HETATM  140  H47 UNL     1      -5.389  -2.527   0.650  1.00  0.00           H  
HETATM  141  H48 UNL     1      -9.321  -3.143   0.804  1.00  0.00           H  
HETATM  142  H49 UNL     1      -9.446  -0.743   1.325  1.00  0.00           H  
HETATM  143  H50 UNL     1      -8.346  -0.997   2.776  1.00  0.00           H  
HETATM  144  H51 UNL     1     -10.948  -1.942   2.219  1.00  0.00           H  
HETATM  145  H52 UNL     1      -8.761  -4.761   2.255  1.00  0.00           H  
HETATM  146  H53 UNL     1      -8.561  -3.757   4.506  1.00  0.00           H  
HETATM  147  H54 UNL     1      -6.511  -4.672   2.181  1.00  0.00           H  
HETATM  148  H55 UNL     1      -7.079  -5.253   4.282  1.00  0.00           H  
HETATM  149  H56 UNL     1      -6.309  -1.949   3.471  1.00  0.00           H  
HETATM  150  H57 UNL     1      -4.593  -3.804   2.189  1.00  0.00           H  
HETATM  151  H58 UNL     1      -5.915   1.441  -0.671  1.00  0.00           H  
HETATM  152  H59 UNL     1      -7.480   1.589  -1.327  1.00  0.00           H  
HETATM  153  H60 UNL     1      -9.688  -1.714  -1.204  1.00  0.00           H  
HETATM  154  H61 UNL     1     -11.047   0.006  -3.190  1.00  0.00           H  
HETATM  155  H62 UNL     1     -11.687  -0.881  -1.810  1.00  0.00           H  
HETATM  156  H63 UNL     1     -10.988   0.701  -1.468  1.00  0.00           H  
HETATM  157  H64 UNL     1      -8.206  -2.237  -2.826  1.00  0.00           H  
HETATM  158  H65 UNL     1     -10.698  -2.199  -3.278  1.00  0.00           H  
HETATM  159  H66 UNL     1      -7.226  -0.785  -4.395  1.00  0.00           H  
HETATM  160  H67 UNL     1      -8.752  -0.779  -5.848  1.00  0.00           H  
HETATM  161  H68 UNL     1      -9.072   1.327  -3.199  1.00  0.00           H  
HETATM  162  H69 UNL     1      -7.403   1.710  -4.900  1.00  0.00           H  
HETATM  163  H70 UNL     1      -3.862  -0.475  -1.775  1.00  0.00           H  
HETATM  164  H71 UNL     1      -4.635   2.124  -3.079  1.00  0.00           H  
HETATM  165  H72 UNL     1      -5.008   1.862  -5.469  1.00  0.00           H  
HETATM  166  H73 UNL     1      -4.648   0.296  -6.214  1.00  0.00           H  
HETATM  167  H74 UNL     1      -3.254   1.456  -5.872  1.00  0.00           H  
HETATM  168  H75 UNL     1       0.530   4.258   0.945  1.00  0.00           H  
HETATM  169  H76 UNL     1       0.318   5.690   1.864  1.00  0.00           H  
HETATM  170  H77 UNL     1       2.130   5.134   3.613  1.00  0.00           H  
HETATM  171  H78 UNL     1       1.450   5.767   5.781  1.00  0.00           H  
HETATM  172  H79 UNL     1       0.900   7.929   4.023  1.00  0.00           H  
HETATM  173  H80 UNL     1       1.986   7.422   2.731  1.00  0.00           H  
HETATM  174  H81 UNL     1       3.596   7.256   4.045  1.00  0.00           H  
HETATM  175  H82 UNL     1      -1.557   5.285   4.279  1.00  0.00           H  
HETATM  176  H83 UNL     1      -1.848   5.467   1.447  1.00  0.00           H  
HETATM  177  H84 UNL     1      -1.369   7.720   4.018  1.00  0.00           H  
HETATM  178  H85 UNL     1      -0.631   8.310   2.043  1.00  0.00           H  
HETATM  179  H86 UNL     1      -3.734   7.459   2.367  1.00  0.00           H  
HETATM  180  H87 UNL     1       1.058   1.379   1.826  1.00  0.00           H  
HETATM  181  H88 UNL     1       2.372   2.506   3.256  1.00  0.00           H  
CONECT    1    2   94   95   96
CONECT    2    3    3    4
CONECT    4    5   97
CONECT    5    6   35   98
CONECT    6    7   18   99
CONECT    7    8
CONECT    8    9   16  100
CONECT    9   10
CONECT   10   11   12  101
CONECT   11  102  103  104
CONECT   12   13   14  105
CONECT   13  106
CONECT   14   15   16  107
CONECT   15  108
CONECT   16   17  109
CONECT   17  110
CONECT   18   19   31  111
CONECT   19   20
CONECT   20   21   29  112
CONECT   21   22
CONECT   22   23   25  113
CONECT   23   24  114  115
CONECT   24  116
CONECT   25   26   27  117
CONECT   26  118
CONECT   27   28   29  119
CONECT   28  120
CONECT   29   30  121
CONECT   30  122
CONECT   31   32   34  123
CONECT   32   33  124  125
CONECT   33  126
CONECT   34   35
CONECT   35   36  127
CONECT   36   37
CONECT   37   38   92  128
CONECT   38   39   40  129
CONECT   39  130
CONECT   40   41   78  131
CONECT   41   42  132  133
CONECT   42   43
CONECT   43   44   73  134
CONECT   44   45
CONECT   45   46   48  135
CONECT   46   47  136  137
CONECT   47  138
CONECT   48   49   61  139
CONECT   49   50
CONECT   50   51   59  140
CONECT   51   52
CONECT   52   53   55  141
CONECT   53   54  142  143
CONECT   54  144
CONECT   55   56   57  145
CONECT   56  146
CONECT   57   58   59  147
CONECT   58  148
CONECT   59   60  149
CONECT   60  150
CONECT   61   62   73  151
CONECT   62   63
CONECT   63   64   71  152
CONECT   64   65
CONECT   65   66   67  153
CONECT   66  154  155  156
CONECT   67   68   69  157
CONECT   68  158
CONECT   69   70   71  159
CONECT   70  160
CONECT   71   72  161
CONECT   72  162
CONECT   73   74  163
CONECT   74   75  164
CONECT   75   76   77   77
CONECT   76  165  166  167
CONECT   78   79
CONECT   79   80   92  168
CONECT   80   81
CONECT   81   82   86  169
CONECT   82   83   84  170
CONECT   83  171
CONECT   84   85  172  173
CONECT   85  174
CONECT   86   87   88  175
CONECT   87  176
CONECT   88   89   90  177
CONECT   89  178
CONECT   90   91   91  179
CONECT   92   93  180
CONECT   93  181
END
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SMILES for HMDB0006618 (Difucosyllactohexaose)

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(OC[C@H]3O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H](O)C(O[C@@H]4O[C@H](CO)C(O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)C(O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(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
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INCHI for HMDB0006618 (Difucosyllactohexaose)

InChI=1S/C52H88N2O39/c1-12-25(65)31(71)35(75)48(81-12)91-43-23(53-14(3)61)46(85-20(9-59)41(43)89-50-37(77)33(73)28(68)18(7-57)83-50)80-11-22-30(70)45(39(79)52(87-22)88-40(17(64)6-56)27(67)16(63)5-55)93-47-24(54-15(4)62)44(92-49-36(76)32(72)26(66)13(2)82-49)42(21(10-60)86-47)90-51-38(78)34(74)29(69)19(8-58)84-51/h5,12-13,16-52,56-60,63-79H,6-11H2,1-4H3,(H,53,61)(H,54,62)/t12-,13-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28-,29-,30-,31+,32+,33-,34-,35-,36-,37+,38+,39+,40+,41+,42?,43+,44?,45?,46?,47-,48-,49-,50-,51-,52-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
DFHHMDB
O-6-Deoxy-alpha-L-galactopyranosyl-(1->3)-O-[beta-D-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->3)-O-[beta-D-galactopyranosyl-(1->4)]-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->6)]-O-beta-D-galactopyranosyl-(1->4)- D-glucoseHMDB
O-6-Deoxy-alpha-L-galactopyranosyl-(1->3)-O-[beta-delta-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->3)-O-[beta-delta-galactopyranosyl-(1->4)]-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->6)]-O-beta-delta-galactopyranosyl-(1->4)- D-glucoseHMDB
N-[(3R,4R,5S,6R)-2-{[(2R,3S,5R,6S)-3,5-dihydroxy-4-{[(2S,3R,6R)-3-[(1-hydroxyethylidene)amino]-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-2-yl]oxy}-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-2-yl]methoxy}-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]ethanimidateGenerator, HMDB
Chemical FormulaC52H88N2O39
Average Molecular Weight1365.2451
Monoisotopic Molecular Weight1364.496421084
IUPAC NameN-[(3R,4R,5S,6R)-2-{[(2R,3S,5R,6S)-4-{[(2S,3R,6R)-3-acetamido-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-2-yl]oxy}-3,5-dihydroxy-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-2-yl]methoxy}-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 NameN-[(3R,4R,5S,6R)-2-{[(2R,3S,5R,6S)-4-{[(2S,3R,6R)-3-acetamido-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-2-yl]oxy}-3,5-dihydroxy-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-2-yl]methoxy}-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
CAS Registry Number115236-57-2
SMILES
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(OC[C@H]3O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H](O)C(O[C@@H]4O[C@H](CO)C(O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)C(O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(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/C52H88N2O39/c1-12-25(65)31(71)35(75)48(81-12)91-43-23(53-14(3)61)46(85-20(9-59)41(43)89-50-37(77)33(73)28(68)18(7-57)83-50)80-11-22-30(70)45(39(79)52(87-22)88-40(17(64)6-56)27(67)16(63)5-55)93-47-24(54-15(4)62)44(92-49-36(76)32(72)26(66)13(2)82-49)42(21(10-60)86-47)90-51-38(78)34(74)29(69)19(8-58)84-51/h5,12-13,16-52,56-60,63-79H,6-11H2,1-4H3,(H,53,61)(H,54,62)/t12-,13-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28-,29-,30-,31+,32+,33-,34-,35-,36-,37+,38+,39+,40+,41+,42?,43+,44?,45?,46?,47-,48-,49-,50-,51-,52-/m0/s1
InChI KeyXOHQYIKZIFWWAG-MPHKLDOWSA-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
  • 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 FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
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 Solubility145 g/LALOGPS
logP-1.8ALOGPS
logP-14ChemAxon
logS-0.97ALOGPS
pKa (Strongest Acidic)11.29ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count39ChemAxon
Hydrogen Donor Count24ChemAxon
Polar Surface Area649.55 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity283.35 m³·mol⁻¹ChemAxon
Polarizability128.72 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.0.77 minutes32390414
Predicted by Siyang on May 30, 202217.7046 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.35 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid804.5 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1503.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid293.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid46.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid282.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid140.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid585.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid519.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1264.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1120.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid227.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1708.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid440.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid653.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate780.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA870.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water808.9 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyllactohexaose 10V, Positive-QTOFsplash10-0f72-4967000000-c446e5908b933c129f722017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyllactohexaose 20V, Positive-QTOFsplash10-0a4r-9732000000-777226a70a74c264629f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyllactohexaose 40V, Positive-QTOFsplash10-052s-9422000000-7dd7615985b22c4e7a632017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyllactohexaose 10V, Negative-QTOFsplash10-0fft-5349000050-f6df35307bd7f7c41caf2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyllactohexaose 20V, Negative-QTOFsplash10-0002-4739001323-c3d383cb4fb33155b8122017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyllactohexaose 40V, Negative-QTOFsplash10-070i-2410090712-918e487890cbfbe7c3172017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyllactohexaose 10V, Negative-QTOFsplash10-03di-1339000000-5e8f1ca27eeaf3d19a5b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyllactohexaose 20V, Negative-QTOFsplash10-0nmv-3698000000-258452fe6fca8f7558a32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyllactohexaose 40V, Negative-QTOFsplash10-0a4r-9200000000-4ea8f7ce06b603f2a09f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyllactohexaose 10V, Positive-QTOFsplash10-0f9b-4946000000-77b3d8f7424a782ca8e42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyllactohexaose 20V, Positive-QTOFsplash10-0pvi-9335000000-51464105f28da0ede5392021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyllactohexaose 40V, Positive-QTOFsplash10-016v-9872000000-5c3a59808ea0c6c00cf32021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB024007
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53477875
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceDua, Virendra K.; Goso, Kazue; Dube, Volker E.; Bush, C. Allen. Characterization of lacto-N-hexaose and two fucosylated derivatives from human milk by high-performance liquid chromatography and proton NMR spectroscopy. Journal of Chromatography (1985), 328 259-69.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Bruntz R, Dabrowski U, Dabrowski J, Ebersold A, Peter-Katalinic J, Egge H: Fucose-containing oligosaccharides from human milk from a donor of blood group 0 Le(a) nonsecretor. Biol Chem Hoppe Seyler. 1988 Apr;369(4):257-73. [PubMed:3401331 ]
  2. Haeuw-Fievre S, Wieruszeski JM, Plancke Y, Michalski JC, Montreuil J, Strecker G: Primary structure of human milk octa-, dodeca- and tridecasaccharides determined by a combination of 1H-NMR spectroscopy and fast-atom-bombardment mass spectrometry. Evidence for a new core structure, the para-lacto-N-octaose. Eur J Biochem. 1993 Jul 15;215(2):361-71. [PubMed:8344303 ]
  3. Nakajima K, Kinoshita M, Matsushita N, Urashima T, Suzuki M, Suzuki A, Kakehi K: Capillary affinity electrophoresis using lectins for the analysis of milk oligosaccharide structure and its application to bovine colostrum oligosaccharides. Anal Biochem. 2006 Jan 1;348(1):105-14. Epub 2005 Oct 26. [PubMed:16289347 ]
  4. Kim HM, Kim IJ, Danishefsky SJ: Total syntheses of tumor-related antigens N3: probing the feasibility limits of the glycal assembly method. J Am Chem Soc. 2001 Jan 10;123(1):35-48. [PubMed:11273599 ]
  5. 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 ]
  6. 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 ]
  7. 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 ]

Enzymes

Enzyme Details
1. 2-methoxy-6-polyprenyl-1,4-benzoquinol methylase, mitochondrial
General function:
Involved in methyltransferase activity
Specific function:
Methyltransferase required for the conversion of 2-polyprenyl-6-methoxy-1,4-benzoquinol (DDMQH2) to 2-polyprenyl-3-methyl-6-methoxy-1,4-benzoquinol (DMQH2) (By similarity).
Gene Name:
COQ5
Uniprot ID:
Q5HYK3
Molecular weight:
37140.17
Enzyme Details
2. Ubiquinone biosynthesis monooxygenase COQ6
General function:
Involved in monooxygenase activity
Specific function:
Not Available
Gene Name:
COQ6
Uniprot ID:
Q9Y2Z9
Molecular weight:
Not Available