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Showing metabocard for Difucosyllacto-N-hexaose b (HMDB0006619)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2007-05-25 14:51:04 UTC
Update Date2021-09-14 15:18:58 UTC
HMDB IDHMDB0006619
Secondary Accession Numbers
  • HMDB06619
Metabolite Identification
Common NameDifucosyllacto-N-hexaose b
DescriptionDifucosyllacto-N-hexaose b is a fucosyl-oligosaccharide from human breast milk. For several years biochemical studies on the carbohydrate composition of human milk have concerned only the dosage of lactose. In fact, even though oligosaccharides had already been identified at the end of the 19th century, the methods available at that time did not allow further data to be obtained on their precise amounts. The availability of more advanced techniques has recently made it possible to establish the precise amount of oligosaccharides in human milk during the different phases of lactation. The results obtained so far have quantified the concentration of such substances at 20 to 23 g l-1 in colostrum and 12 to 14 g l-1 in mature milk; thus, from the quantitative point of view, oligosaccharides represent the third component of human milk, following lactose and lipids. However, even though improvements have been made regarding the total amount of oligosaccharides, knowledge on the amount of each oligosaccharide in human milk remains inadequate. From the biochemical point of view, such substances result from the sequential addition of monosaccharides to the molecule of lactose, by specific glycosyltransferases of the mammary gland. In particular, monosaccharidic units represented by fucose (Fuc), galactose (Gal), N-acetylglucosamine (GlcNac) and sialic acid (NANA) are added to lactose, forming oligosaccharides of different dimensions, with a linear or ramified molecular structure. Such a synthetic process leads to the formation of a significant number of oligosaccharides. More than 80 oligosaccharides have already been identified which, on the basis of their chemical composition, can be classified as follows: (i) "core" oligosaccharides, made up of Glc, Gal and GlcNac, representing the starting structures for the synthesis of more complex oligosaccharides; (ii) fucosyl-oligosaccharides, deriving from the addition to the core of one or more molecules of Fuc; (iii) sialyloligosaccharides, resulting from the addition to the core of one or more molecules of NANA; and (iv) sialylfucosyl-oligosaccharides, containing both Fuc and NANA. The presence and the quantity of different types of oligosaccharides in human milk are genetically determined and closely related to the secretor state A, B, H and Lewis, with significant differences among the different genotypes. The most common phenotype, present in 70% of the general population, is represented by subjects expressing both the secretor and Lewis gene. The milk produced by these mothers is the richest in oligosaccharides. It is evidently difficult to analyse oligosaccharides of human milk as they are numerous and have a particularly complex structure. The data available until now demonstrate that the majority of human milk oligosaccharides is made up of molecules with three to nine monosaccharidic units (trisaccharides to nonasaccharides). (PMID:10569230 ).
Structure
Data?1582752397
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006619 (Difucosyllacto-N-hexaose b)


  Mrv0541 06301311362D          

 93 99  0  0  0  0            999 V2000
   -5.2871    2.7977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.5726    0.7352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  STY  5   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP
M  SAL   1  1  82
M  SBL   1  1  88
M  SMT   1 Me
M  SAP   1  1  82  43  1
M  SCL   1 CXN
M  SDS EXP  1   1
M  SAL   2  4  83  84  85  86
M  SBL   2  1  89
M  SMT   2 NHAc
M  SAP   2  1  83  10  1
M  SCL   2 CXN
M  SDS EXP  1   2
M  SAL   3  1  87
M  SBL   3  1  90
M  SMT   3 Me
M  SAP   3  1  87  72  1
M  SCL   3 CXN
M  SDS EXP  1   3
M  SAL   4  2  88  89
M  SBL   4  1  91
M  SMT   4 CHO
M  SAP   4  1  88  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  36  1
M  SCL   5 CXN
M  SDS EXP  1   5
M  END
Download

3D MOL for HMDB0006619 (Difucosyllacto-N-hexaose b)

HMDB0006619
     RDKit          3D
Difucosyllacto-N-hexaose b
181187  0  0  0  0  0  0  0  0999 V2000
    2.3118   -1.6406    3.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435   -2.3628    3.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -3.0593    4.8048 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0451   -2.2813    2.7296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884   -2.9739    2.8426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3723   -2.0652    2.7609 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0996   -0.8127    3.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5211    0.2014    2.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4787    0.9057    1.4926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1512    1.3789    0.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9472    2.1287    2.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5836    2.1003    2.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1193    1.9385    0.8867 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8695    2.9762    0.0057 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2136    2.5110   -1.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8545    1.7907   -2.0389 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4003    0.3636   -2.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9692    0.3591   -2.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299    1.9856   -1.9602 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0279    1.5571   -3.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0320    0.6740   -2.8566 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5598   -0.5832   -3.3420 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543   -0.5376   -4.6879 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9352   -1.9818   -5.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909   -2.1174   -6.3993 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108   -0.1030   -5.5440 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3323   -1.1690   -5.6472 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1437    1.1066   -5.0220 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4098    1.1200   -5.6091 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3299    0.8853   -3.5338 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1577    1.8400   -2.9596 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748    3.4782   -1.7509 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0006619 (Difucosyllacto-N-hexaose b)


  Mrv0541 06301311362D          

 93 99  0  0  0  0            999 V2000
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   -4.5726    1.5602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8582    1.9728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8582    2.7978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5726    3.2102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5726    0.7352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8581    0.3227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8581   -0.5023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1436   -0.9148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4291   -0.5023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4291    0.3227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1436    0.7352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1436    1.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5726   -0.9148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147   -0.9148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437    3.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0104    2.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4291    1.9727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0016    3.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7161    2.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5727    4.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0002   -0.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2857   -0.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2857   -1.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -2.1523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1432   -1.7398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1432   -0.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -0.5023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8577   -0.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721   -0.9148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5721   -1.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -2.1523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0011   -1.7398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0011   -0.9148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2866   -0.5023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7156   -0.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7156   -2.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300   -1.7398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1445   -2.1523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8590   -1.7398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8590   -0.9148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1445   -0.5023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4300   -0.9148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1445   -2.9773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5734   -0.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5734   -2.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -2.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011   -3.3898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8577   -2.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -2.9773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2857   -3.3898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0002   -2.9773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2857   -4.2148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0002   -2.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147   -3.3898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7147   -4.2148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0002   -4.6273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7156    0.3227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4301    0.7352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4301    1.5602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7156    1.9727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0012    1.5603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0011    0.7353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1807    0.8215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1446    1.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7157    2.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867    1.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2870   -0.5023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2871    0.3227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0015    0.7352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7160    0.3227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7160   -0.5023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0015   -0.9148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4305    0.7352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4305   -0.9148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0015   -1.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8590    1.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432   -4.2148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    0.3227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1442    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1436   -1.7398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8581   -2.9773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8581   -2.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5725   -1.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0015    1.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4291   -2.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292   -2.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866    0.3227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8577    0.3227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721    0.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721    1.5602    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
  3  7  1  1  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  1  1  0  0  0
  9 15  1  1  0  0  0
 11 16  1  1  0  0  0
  5 17  1  6  0  0  0
  4 18  1  1  0  0  0
 14 19  1  0  0  0  0
  1 20  1  6  0  0  0
 20 21  1  0  0  0  0
  6 22  1  6  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 28 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 35 37  1  1  0  0  0
 34 38  1  6  0  0  0
 39 38  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 39  1  0  0  0  0
 40 45  1  6  0  0  0
 42 46  1  1  0  0  0
 41 47  1  1  0  0  0
 33 48  1  1  0  0  0
 48 49  1  0  0  0  0
 27 50  1  1  0  0  0
 26 51  1  6  0  0  0
 52 51  1  6  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 53 55  1  1  0  0  0
 53 56  1  0  0  0  0
 56 57  1  1  0  0  0
 54 58  1  1  0  0  0
 54 59  1  0  0  0  0
 60 37  1  1  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 60  1  0  0  0  0
 65 66  1  6  0  0  0
 62 67  1  1  0  0  0
 63 68  1  1  0  0  0
 64 69  1  1  0  0  0
 70 15  1  1  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 70  1  0  0  0  0
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 75 78  1  1  0  0  0
 67 79  1  0  0  0  0
 59 80  1  0  0  0  0
 29 81  1  6  0  0  0
 43 82  1  1  0  0  0
 10 83  1  6  0  0  0
 72 87  1  6  0  0  0
 56 88  1  0  0  0  0
 36 90  1  6  0  0  0
 83 85  1  0  0  0  0
 84 85  2  0  0  0  0
 85 86  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  1  82
M  SBL   1  1  88
M  SMT   1 Me
M  SAP   1  1  82  43  1
M  SCL   1 CXN
M  SDS EXP  1   1
M  SAL   2  4  83  84  85  86
M  SBL   2  1  89
M  SMT   2 NHAc
M  SAP   2  1  83  10  1
M  SCL   2 CXN
M  SDS EXP  1   2
M  SAL   3  1  87
M  SBL   3  1  90
M  SMT   3 Me
M  SAP   3  1  87  72  1
M  SCL   3 CXN
M  SDS EXP  1   3
M  SAL   4  2  88  89
M  SBL   4  1  91
M  SMT   4 CHO
M  SAP   4  1  88  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  36  1
M  SCL   5 CXN
M  SDS EXP  1   5
M  END
> <DATABASE_ID>
HMDB0006619

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC3[C@@H](O)C(CO[C@@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O

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

> <FORMULA>
C52H88N2O39

> <MOLECULAR_WEIGHT>
1365.2451

> <EXACT_MASS>
1364.496421084

> <JCHEM_ACCEPTOR_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
129.1009531220036

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
24

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-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>
11.661718843117848

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.287489048773127

> <JCHEM_PKA_STRONGEST_BASIC>
-3.947516990657543

> <JCHEM_POLAR_SURFACE_AREA>
649.5500000000003

> <JCHEM_REFRACTIVITY>
283.3539000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006619 (Difucosyllacto-N-hexaose b)

HMDB0006619
     RDKit          3D
Difucosyllacto-N-hexaose b
181187  0  0  0  0  0  0  0  0999 V2000
    2.3118   -1.6406    3.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435   -2.3628    3.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -3.0593    4.8048 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0451   -2.2813    2.7296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884   -2.9739    2.8426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3723   -2.0652    2.7609 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0996   -0.8127    3.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5211    0.2014    2.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4787    0.9057    1.4926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1512    1.3789    0.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9472    2.1287    2.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5836    2.1003    2.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8100  1  0
  9101  1  6
 10102  1  0
 11103  1  0
 12104  1  0
 12105  1  0
 14106  1  1
 16107  1  6
 17108  1  0
 17109  1  0
 18110  1  0
 19111  1  1
 21112  1  1
 23113  1  1
 24114  1  0
 24115  1  0
 25116  1  0
 26117  1  6
 27118  1  0
 28119  1  1
 29120  1  0
 30121  1  6
 31122  1  0
 32123  1  6
 34124  1  6
 36125  1  1
 37126  1  0
 37127  1  0
 37128  1  0
 38129  1  1
 39130  1  0
 40131  1  1
 41132  1  0
 42133  1  1
 43134  1  0
 44135  1  1
 45136  1  0
 47137  1  0
 47138  1  0
 47139  1  0
 50140  1  1
 52141  1  1
 53142  1  6
 54143  1  0
 55144  1  0
 55145  1  0
 56146  1  0
 57147  1  1
 58148  1  0
 59149  1  1
 60150  1  0
 61151  1  0
 63152  1  6
 64153  1  0
 66154  1  6
 67155  1  0
 67156  1  0
 68157  1  0
 69158  1  6
 71159  1  1
 73160  1  6
 74161  1  0
 74162  1  0
 74163  1  0
 75164  1  6
 76165  1  0
 77166  1  6
 78167  1  0
 79168  1  1
 80169  1  0
 81170  1  6
 83171  1  6
 85172  1  6
 86173  1  0
 86174  1  0
 87175  1  0
 88176  1  6
 89177  1  0
 90178  1  6
 91179  1  0
 92180  1  1
 93181  1  0
M  END
Download

PDB for HMDB0006619 (Difucosyllacto-N-hexaose b)

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      -9.869   5.222   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -9.869   3.682   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -8.536   2.912   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.202   3.683   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.202   5.223   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.536   5.992   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -8.536   1.372   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -7.202   0.602   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.202  -0.938   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.868  -1.708   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.534  -0.938   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.534   0.602   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.868   1.372   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.868   2.912   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -8.536  -1.708   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -3.201  -1.708   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -5.868   5.993   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -5.619   4.004   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.534   3.682   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -11.203   5.992   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -12.537   5.222   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -8.536   7.532   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.867  -0.938   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.533  -1.708   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.533  -3.248   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.800  -4.018   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.134  -3.248   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.134  -1.708   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.800  -0.938   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.468  -0.938   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.801  -1.708   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.801  -3.248   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.135  -4.018   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.469  -3.248   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.469  -1.708   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.135  -0.938   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.802  -0.938   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       8.802  -4.018   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      10.136  -3.248   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.470  -4.018   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.803  -3.248   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.803  -1.708   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.470  -0.938   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.136  -1.708   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      11.470  -5.558   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      14.137  -0.938   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      14.137  -4.018   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       6.135  -5.558   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       7.469  -6.328   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       3.468  -4.018   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.800  -5.558   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -0.533  -6.328   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.867  -5.558   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.533  -7.868   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -1.867  -4.018   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -3.201  -6.328   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -3.201  -7.868   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -1.867  -8.638   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       0.800  -8.638   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.802   0.602   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      10.136   1.372   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      10.136   2.912   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       8.802   3.682   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       7.469   2.913   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       7.469   1.373   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       5.937   1.533   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      11.470   3.682   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       8.803   5.222   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       6.135   3.683   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -9.869  -0.938   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -9.869   0.602   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0     -11.203   1.372   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0     -12.537   0.602   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0     -12.537  -0.938   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -11.203  -1.708   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0     -13.870   1.372   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0     -13.870  -1.708   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0     -11.203  -3.248   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      12.803   2.912   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       2.134  -7.868   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0       0.800   0.602   0.000  0.00  0.00           O+0
HETATM   82  C    Me     1      11.469   0.605   0.000  0.00  0.00           C+0
HETATM   83  N   NHAc     2      -5.868  -3.248   0.000  0.00  0.00           N+0
HETATM   84  O   NHAc     2      -7.202  -5.558   0.000  0.00  0.00           O+0
HETATM   85  C   NHAc     2      -7.202  -4.018   0.000  0.00  0.00           C+0
HETATM   86  C   NHAc     2      -8.535  -3.248   0.000  0.00  0.00           C+0
HETATM   87  C    Me     3     -11.203   2.912   0.000  0.00  0.00           C+0
HETATM   88  C   CHO     4      -4.534  -5.558   0.000  0.00  0.00           C+0
HETATM   89  O   CHO     4      -4.535  -4.018   0.000  0.00  0.00           O+0
HETATM   90  N   NHAc     5       6.135   0.602   0.000  0.00  0.00           N+0
HETATM   91  O   NHAc     5       3.468   0.602   0.000  0.00  0.00           O+0
HETATM   92  C   NHAc     5       4.801   1.372   0.000  0.00  0.00           C+0
HETATM   93  C   NHAc     5       4.801   2.912   0.000  0.00  0.00           C+0
CONECT    1    2    6   20                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5   18                                                  
CONECT    5    4    6   17                                                  
CONECT    6    5    1   22                                                  
CONECT    7    3    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11   83                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13   19                                                       
CONECT   15    9   70                                                       
CONECT   16   11   23                                                       
CONECT   17    5                                                            
CONECT   18    4                                                            
CONECT   19   14                                                            
CONECT   20    1   21                                                       
CONECT   21   20                                                            
CONECT   22    6                                                            
CONECT   23   16   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   51                                                  
CONECT   27   26   28   50                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   24   81                                                  
CONECT   30   28   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   48                                                  
CONECT   34   33   35   38                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   31   90                                                  
CONECT   37   35   60                                                       
CONECT   38   34   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42   47                                                  
CONECT   42   41   43   46                                                  
CONECT   43   42   44   82                                                  
CONECT   44   43   39                                                       
CONECT   45   40                                                            
CONECT   46   42                                                            
CONECT   47   41                                                            
CONECT   48   33   49                                                       
CONECT   49   48                                                            
CONECT   50   27                                                            
CONECT   51   26   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52   55   56                                                  
CONECT   54   52   58   59                                                  
CONECT   55   53                                                            
CONECT   56   53   57   88                                                  
CONECT   57   56                                                            
CONECT   58   54                                                            
CONECT   59   54   80                                                       
CONECT   60   37   61   65                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   67                                                  
CONECT   63   62   64   68                                                  
CONECT   64   63   65   69                                                  
CONECT   65   64   60   66                                                  
CONECT   66   65                                                            
CONECT   67   62   79                                                       
CONECT   68   63                                                            
CONECT   69   64                                                            
CONECT   70   15   71   75                                                  
CONECT   71   70   72                                                       
CONECT   72   71   73   87                                                  
CONECT   73   72   74   76                                                  
CONECT   74   73   75   77                                                  
CONECT   75   74   70   78                                                  
CONECT   76   73                                                            
CONECT   77   74                                                            
CONECT   78   75                                                            
CONECT   79   67                                                            
CONECT   80   59                                                            
CONECT   81   29                                                            
CONECT   82   43                                                            
CONECT   83   10   85                                                       
CONECT   84   85                                                            
CONECT   85   83   84   86                                                  
CONECT   86   85                                                            
CONECT   87   72                                                            
CONECT   88   56   89                                                       
CONECT   89   88                                                            
CONECT   90   36   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 HMDB0006619 (Difucosyllacto-N-hexaose b)

COMPND    HMDB0006619
HETATM    1  C1  UNL     1       2.312  -1.641   3.629  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.043  -2.363   3.760  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.855  -3.059   4.805  1.00  0.00           O  
HETATM    4  N1  UNL     1       0.045  -2.281   2.730  1.00  0.00           N  
HETATM    5  C3  UNL     1      -1.188  -2.974   2.843  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.372  -2.065   2.761  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.100  -0.813   3.142  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.521   0.201   2.322  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.479   0.906   1.493  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.151   1.379   0.334  1.00  0.00           O  
HETATM   11  C7  UNL     1      -0.947   2.129   2.192  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.584   2.100   2.112  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.119   1.939   0.887  1.00  0.00           O  
HETATM   14  C9  UNL     1       0.869   2.976   0.006  1.00  0.00           C  
HETATM   15  O5  UNL     1       0.214   2.511  -1.085  1.00  0.00           O  
HETATM   16  C10 UNL     1       0.854   1.791  -2.039  1.00  0.00           C  
HETATM   17  C11 UNL     1       0.400   0.364  -2.021  1.00  0.00           C  
HETATM   18  O6  UNL     1      -0.969   0.359  -2.298  1.00  0.00           O  
HETATM   19  C12 UNL     1       2.330   1.986  -1.960  1.00  0.00           C  
HETATM   20  O7  UNL     1       3.028   1.557  -3.056  1.00  0.00           O  
HETATM   21  C13 UNL     1       4.032   0.674  -2.857  1.00  0.00           C  
HETATM   22  O8  UNL     1       3.560  -0.583  -3.342  1.00  0.00           O  
HETATM   23  C14 UNL     1       3.254  -0.538  -4.688  1.00  0.00           C  
HETATM   24  C15 UNL     1       2.935  -1.982  -5.074  1.00  0.00           C  
HETATM   25  O9  UNL     1       2.591  -2.117  -6.399  1.00  0.00           O  
HETATM   26  C16 UNL     1       4.411  -0.103  -5.544  1.00  0.00           C  
HETATM   27  O10 UNL     1       5.332  -1.169  -5.647  1.00  0.00           O  
HETATM   28  C17 UNL     1       5.144   1.107  -5.022  1.00  0.00           C  
HETATM   29  O11 UNL     1       6.410   1.120  -5.609  1.00  0.00           O  
HETATM   30  C18 UNL     1       5.330   0.885  -3.534  1.00  0.00           C  
HETATM   31  O12 UNL     1       6.158   1.840  -2.960  1.00  0.00           O  
HETATM   32  C19 UNL     1       2.475   3.478  -1.751  1.00  0.00           C  
HETATM   33  O13 UNL     1       3.619   4.046  -2.206  1.00  0.00           O  
HETATM   34  C20 UNL     1       3.408   5.090  -3.102  1.00  0.00           C  
HETATM   35  O14 UNL     1       3.977   4.783  -4.312  1.00  0.00           O  
HETATM   36  C21 UNL     1       5.146   5.425  -4.611  1.00  0.00           C  
HETATM   37  C22 UNL     1       5.676   4.854  -5.935  1.00  0.00           C  
HETATM   38  C23 UNL     1       4.970   6.914  -4.747  1.00  0.00           C  
HETATM   39  O15 UNL     1       4.704   7.301  -6.066  1.00  0.00           O  
HETATM   40  C24 UNL     1       3.896   7.368  -3.788  1.00  0.00           C  
HETATM   41  O16 UNL     1       2.665   7.427  -4.428  1.00  0.00           O  
HETATM   42  C25 UNL     1       3.895   6.411  -2.614  1.00  0.00           C  
HETATM   43  O17 UNL     1       5.157   6.407  -2.065  1.00  0.00           O  
HETATM   44  C26 UNL     1       2.183   3.686  -0.274  1.00  0.00           C  
HETATM   45  N2  UNL     1       2.113   5.036   0.132  1.00  0.00           N  
HETATM   46  C27 UNL     1       3.072   5.598   1.019  1.00  0.00           C  
HETATM   47  C28 UNL     1       3.053   7.007   1.484  1.00  0.00           C  
HETATM   48  O18 UNL     1       4.031   4.889   1.472  1.00  0.00           O  
HETATM   49  O19 UNL     1      -1.273   2.292   3.466  1.00  0.00           O  
HETATM   50  C29 UNL     1      -2.307   1.788   4.143  1.00  0.00           C  
HETATM   51  O20 UNL     1      -2.829   2.521   5.015  1.00  0.00           O  
HETATM   52  C30 UNL     1      -3.330   3.165   5.966  1.00  0.00           C  
HETATM   53  C31 UNL     1      -4.694   3.737   5.608  1.00  0.00           C  
HETATM   54  O21 UNL     1      -4.523   4.625   4.560  1.00  0.00           O  
HETATM   55  C32 UNL     1      -5.532   4.220   6.738  1.00  0.00           C  
HETATM   56  O22 UNL     1      -5.063   5.384   7.302  1.00  0.00           O  
HETATM   57  C33 UNL     1      -2.403   4.327   6.394  1.00  0.00           C  
HETATM   58  O23 UNL     1      -2.133   5.207   5.378  1.00  0.00           O  
HETATM   59  C34 UNL     1      -1.149   3.868   7.060  1.00  0.00           C  
HETATM   60  O24 UNL     1      -1.395   2.927   8.067  1.00  0.00           O  
HETATM   61  C35 UNL     1      -0.061   3.429   6.187  1.00  0.00           C  
HETATM   62  O25 UNL     1       0.361   4.136   5.274  1.00  0.00           O  
HETATM   63  C36 UNL     1      -3.319   1.197   3.108  1.00  0.00           C  
HETATM   64  O26 UNL     1      -4.412   0.670   3.738  1.00  0.00           O  
HETATM   65  O27 UNL     1      -3.441  -2.665   3.474  1.00  0.00           O  
HETATM   66  C37 UNL     1      -3.697  -3.929   2.935  1.00  0.00           C  
HETATM   67  C38 UNL     1      -3.863  -4.972   4.016  1.00  0.00           C  
HETATM   68  O28 UNL     1      -4.935  -4.644   4.869  1.00  0.00           O  
HETATM   69  C39 UNL     1      -2.885  -4.351   1.780  1.00  0.00           C  
HETATM   70  O29 UNL     1      -3.476  -4.017   0.534  1.00  0.00           O  
HETATM   71  C40 UNL     1      -3.762  -5.129  -0.237  1.00  0.00           C  
HETATM   72  O30 UNL     1      -2.985  -4.988  -1.399  1.00  0.00           O  
HETATM   73  C41 UNL     1      -3.362  -5.817  -2.426  1.00  0.00           C  
HETATM   74  C42 UNL     1      -2.101  -6.329  -3.080  1.00  0.00           C  
HETATM   75  C43 UNL     1      -4.162  -7.004  -1.956  1.00  0.00           C  
HETATM   76  O31 UNL     1      -3.359  -7.849  -1.227  1.00  0.00           O  
HETATM   77  C44 UNL     1      -5.430  -6.602  -1.219  1.00  0.00           C  
HETATM   78  O32 UNL     1      -5.796  -7.536  -0.275  1.00  0.00           O  
HETATM   79  C45 UNL     1      -5.195  -5.233  -0.622  1.00  0.00           C  
HETATM   80  O33 UNL     1      -5.581  -4.255  -1.544  1.00  0.00           O  
HETATM   81  C46 UNL     1      -1.440  -4.001   1.730  1.00  0.00           C  
HETATM   82  O34 UNL     1      -0.555  -5.036   1.703  1.00  0.00           O  
HETATM   83  C47 UNL     1       0.360  -5.029   0.665  1.00  0.00           C  
HETATM   84  O35 UNL     1       0.140  -5.933  -0.339  1.00  0.00           O  
HETATM   85  C48 UNL     1       0.525  -7.201  -0.002  1.00  0.00           C  
HETATM   86  C49 UNL     1      -0.045  -7.714   1.277  1.00  0.00           C  
HETATM   87  O36 UNL     1       0.406  -9.024   1.525  1.00  0.00           O  
HETATM   88  C50 UNL     1       2.059  -7.190  -0.007  1.00  0.00           C  
HETATM   89  O37 UNL     1       2.463  -8.497   0.252  1.00  0.00           O  
HETATM   90  C51 UNL     1       2.560  -6.221   1.012  1.00  0.00           C  
HETATM   91  O38 UNL     1       2.621  -6.863   2.240  1.00  0.00           O  
HETATM   92  C52 UNL     1       1.785  -4.928   1.028  1.00  0.00           C  
HETATM   93  O39 UNL     1       2.471  -4.067   0.125  1.00  0.00           O  
HETATM   94  H1  UNL     1       2.389  -0.769   4.316  1.00  0.00           H  
HETATM   95  H2  UNL     1       2.494  -1.269   2.608  1.00  0.00           H  
HETATM   96  H3  UNL     1       3.129  -2.338   3.968  1.00  0.00           H  
HETATM   97  H4  UNL     1       0.270  -1.704   1.909  1.00  0.00           H  
HETATM   98  H5  UNL     1      -1.153  -3.518   3.833  1.00  0.00           H  
HETATM   99  H6  UNL     1      -2.775  -2.136   1.701  1.00  0.00           H  
HETATM  100  H7  UNL     1      -3.187  -0.281   1.578  1.00  0.00           H  
HETATM  101  H8  UNL     1      -0.655   0.316   1.121  1.00  0.00           H  
HETATM  102  H9  UNL     1      -2.809   2.033   0.654  1.00  0.00           H  
HETATM  103  H10 UNL     1      -1.252   3.049   1.632  1.00  0.00           H  
HETATM  104  H11 UNL     1       0.888   1.264   2.809  1.00  0.00           H  
HETATM  105  H12 UNL     1       1.009   3.005   2.609  1.00  0.00           H  
HETATM  106  H13 UNL     1       0.252   3.738   0.573  1.00  0.00           H  
HETATM  107  H14 UNL     1       0.565   2.164  -3.077  1.00  0.00           H  
HETATM  108  H15 UNL     1       0.869  -0.207  -2.867  1.00  0.00           H  
HETATM  109  H16 UNL     1       0.516  -0.136  -1.045  1.00  0.00           H  
HETATM  110  H17 UNL     1      -1.067   0.630  -3.260  1.00  0.00           H  
HETATM  111  H18 UNL     1       2.690   1.506  -1.007  1.00  0.00           H  
HETATM  112  H19 UNL     1       4.236   0.414  -1.781  1.00  0.00           H  
HETATM  113  H20 UNL     1       2.381   0.056  -4.950  1.00  0.00           H  
HETATM  114  H21 UNL     1       2.253  -2.452  -4.361  1.00  0.00           H  
HETATM  115  H22 UNL     1       3.915  -2.529  -4.956  1.00  0.00           H  
HETATM  116  H23 UNL     1       3.390  -2.251  -7.002  1.00  0.00           H  
HETATM  117  H24 UNL     1       4.038   0.121  -6.564  1.00  0.00           H  
HETATM  118  H25 UNL     1       6.261  -0.828  -5.721  1.00  0.00           H  
HETATM  119  H26 UNL     1       4.573   2.030  -5.246  1.00  0.00           H  
HETATM  120  H27 UNL     1       7.135   1.098  -4.942  1.00  0.00           H  
HETATM  121  H28 UNL     1       5.905  -0.085  -3.458  1.00  0.00           H  
HETATM  122  H29 UNL     1       6.644   1.420  -2.225  1.00  0.00           H  
HETATM  123  H30 UNL     1       1.624   4.024  -2.267  1.00  0.00           H  
HETATM  124  H31 UNL     1       2.287   5.210  -3.226  1.00  0.00           H  
HETATM  125  H32 UNL     1       5.949   5.144  -3.868  1.00  0.00           H  
HETATM  126  H33 UNL     1       4.858   4.921  -6.650  1.00  0.00           H  
HETATM  127  H34 UNL     1       6.538   5.533  -6.188  1.00  0.00           H  
HETATM  128  H35 UNL     1       6.064   3.831  -5.774  1.00  0.00           H  
HETATM  129  H36 UNL     1       5.914   7.419  -4.379  1.00  0.00           H  
HETATM  130  H37 UNL     1       4.644   8.295  -6.060  1.00  0.00           H  
HETATM  131  H38 UNL     1       4.108   8.381  -3.381  1.00  0.00           H  
HETATM  132  H39 UNL     1       2.733   6.884  -5.253  1.00  0.00           H  
HETATM  133  H40 UNL     1       3.197   6.850  -1.845  1.00  0.00           H  
HETATM  134  H41 UNL     1       5.149   6.127  -1.106  1.00  0.00           H  
HETATM  135  H42 UNL     1       3.049   3.193   0.248  1.00  0.00           H  
HETATM  136  H43 UNL     1       1.351   5.653  -0.215  1.00  0.00           H  
HETATM  137  H44 UNL     1       4.100   7.351   1.719  1.00  0.00           H  
HETATM  138  H45 UNL     1       2.704   7.641   0.651  1.00  0.00           H  
HETATM  139  H46 UNL     1       2.384   7.151   2.353  1.00  0.00           H  
HETATM  140  H47 UNL     1      -1.888   0.829   4.677  1.00  0.00           H  
HETATM  141  H48 UNL     1      -3.427   2.618   6.988  1.00  0.00           H  
HETATM  142  H49 UNL     1      -5.298   2.826   5.206  1.00  0.00           H  
HETATM  143  H50 UNL     1      -4.486   5.570   4.843  1.00  0.00           H  
HETATM  144  H51 UNL     1      -5.716   3.422   7.503  1.00  0.00           H  
HETATM  145  H52 UNL     1      -6.586   4.469   6.394  1.00  0.00           H  
HETATM  146  H53 UNL     1      -5.462   6.189   6.898  1.00  0.00           H  
HETATM  147  H54 UNL     1      -2.938   4.934   7.180  1.00  0.00           H  
HETATM  148  H55 UNL     1      -1.328   5.737   5.552  1.00  0.00           H  
HETATM  149  H56 UNL     1      -0.755   4.772   7.612  1.00  0.00           H  
HETATM  150  H57 UNL     1      -0.545   2.448   8.300  1.00  0.00           H  
HETATM  151  H58 UNL     1       0.443   2.470   6.276  1.00  0.00           H  
HETATM  152  H59 UNL     1      -3.631   2.071   2.510  1.00  0.00           H  
HETATM  153  H60 UNL     1      -4.125   0.102   4.481  1.00  0.00           H  
HETATM  154  H61 UNL     1      -4.751  -3.794   2.521  1.00  0.00           H  
HETATM  155  H62 UNL     1      -4.152  -5.968   3.579  1.00  0.00           H  
HETATM  156  H63 UNL     1      -2.936  -5.164   4.592  1.00  0.00           H  
HETATM  157  H64 UNL     1      -5.757  -4.819   4.344  1.00  0.00           H  
HETATM  158  H65 UNL     1      -2.901  -5.493   1.761  1.00  0.00           H  
HETATM  159  H66 UNL     1      -3.472  -6.067   0.278  1.00  0.00           H  
HETATM  160  H67 UNL     1      -3.936  -5.279  -3.224  1.00  0.00           H  
HETATM  161  H68 UNL     1      -1.903  -7.350  -2.747  1.00  0.00           H  
HETATM  162  H69 UNL     1      -1.228  -5.708  -2.793  1.00  0.00           H  
HETATM  163  H70 UNL     1      -2.207  -6.373  -4.201  1.00  0.00           H  
HETATM  164  H71 UNL     1      -4.507  -7.526  -2.877  1.00  0.00           H  
HETATM  165  H72 UNL     1      -3.203  -8.672  -1.742  1.00  0.00           H  
HETATM  166  H73 UNL     1      -6.275  -6.487  -1.937  1.00  0.00           H  
HETATM  167  H74 UNL     1      -6.787  -7.529  -0.201  1.00  0.00           H  
HETATM  168  H75 UNL     1      -5.882  -5.148   0.240  1.00  0.00           H  
HETATM  169  H76 UNL     1      -4.836  -3.621  -1.612  1.00  0.00           H  
HETATM  170  H77 UNL     1      -1.266  -3.377   0.802  1.00  0.00           H  
HETATM  171  H78 UNL     1       0.114  -4.024   0.138  1.00  0.00           H  
HETATM  172  H79 UNL     1       0.284  -7.920  -0.858  1.00  0.00           H  
HETATM  173  H80 UNL     1      -1.139  -7.680   1.221  1.00  0.00           H  
HETATM  174  H81 UNL     1       0.335  -7.109   2.117  1.00  0.00           H  
HETATM  175  H82 UNL     1       0.412  -9.523   0.679  1.00  0.00           H  
HETATM  176  H83 UNL     1       2.442  -6.913  -1.005  1.00  0.00           H  
HETATM  177  H84 UNL     1       3.373  -8.562   0.642  1.00  0.00           H  
HETATM  178  H85 UNL     1       3.642  -5.985   0.764  1.00  0.00           H  
HETATM  179  H86 UNL     1       2.444  -6.223   2.945  1.00  0.00           H  
HETATM  180  H87 UNL     1       1.978  -4.465   2.022  1.00  0.00           H  
HETATM  181  H88 UNL     1       2.104  -4.170  -0.784  1.00  0.00           H  
CONECT    1    2   94   95   96
CONECT    2    3    3    4
CONECT    4    5   97
CONECT    5    6   81   98
CONECT    6    7   65   99
CONECT    7    8
CONECT    8    9   63  100
CONECT    9   10   11  101
CONECT   10  102
CONECT   11   12   49  103
CONECT   12   13  104  105
CONECT   13   14
CONECT   14   15   44  106
CONECT   15   16
CONECT   16   17   19  107
CONECT   17   18  108  109
CONECT   18  110
CONECT   19   20   32  111
CONECT   20   21
CONECT   21   22   30  112
CONECT   22   23
CONECT   23   24   26  113
CONECT   24   25  114  115
CONECT   25  116
CONECT   26   27   28  117
CONECT   27  118
CONECT   28   29   30  119
CONECT   29  120
CONECT   30   31  121
CONECT   31  122
CONECT   32   33   44  123
CONECT   33   34
CONECT   34   35   42  124
CONECT   35   36
CONECT   36   37   38  125
CONECT   37  126  127  128
CONECT   38   39   40  129
CONECT   39  130
CONECT   40   41   42  131
CONECT   41  132
CONECT   42   43  133
CONECT   43  134
CONECT   44   45  135
CONECT   45   46  136
CONECT   46   47   48   48
CONECT   47  137  138  139
CONECT   49   50
CONECT   50   51   63  140
CONECT   51   52
CONECT   52   53   57  141
CONECT   53   54   55  142
CONECT   54  143
CONECT   55   56  144  145
CONECT   56  146
CONECT   57   58   59  147
CONECT   58  148
CONECT   59   60   61  149
CONECT   60  150
CONECT   61   62   62  151
CONECT   63   64  152
CONECT   64  153
CONECT   65   66
CONECT   66   67   69  154
CONECT   67   68  155  156
CONECT   68  157
CONECT   69   70   81  158
CONECT   70   71
CONECT   71   72   79  159
CONECT   72   73
CONECT   73   74   75  160
CONECT   74  161  162  163
CONECT   75   76   77  164
CONECT   76  165
CONECT   77   78   79  166
CONECT   78  167
CONECT   79   80  168
CONECT   80  169
CONECT   81   82  170
CONECT   82   83
CONECT   83   84   92  171
CONECT   84   85
CONECT   85   86   88  172
CONECT   86   87  173  174
CONECT   87  175
CONECT   88   89   90  176
CONECT   89  177
CONECT   90   91   92  178
CONECT   91  179
CONECT   92   93  180
CONECT   93  181
END
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SMILES for HMDB0006619 (Difucosyllacto-N-hexaose b)

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC3[C@@H](O)C(CO[C@@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
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INCHI for HMDB0006619 (Difucosyllacto-N-hexaose b)

InChI=1S/C52H88N2O39/c1-12-25(65)31(71)35(75)48(81-12)89-42-21(10-60)86-47(24(54-15(4)62)44(42)92-51-38(78)34(74)29(69)19(8-58)84-51)93-45-30(70)22(87-52(39(45)79)88-40(17(64)6-56)27(67)16(63)5-55)11-80-46-23(53-14(3)61)43(91-49-36(76)32(72)26(66)13(2)82-49)41(20(9-59)85-46)90-50-37(77)33(73)28(68)18(7-57)83-50/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
O-6-Deoxy-alpha-L-galactopyranosyl-(1->3)-O-[beta-D-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->6)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->4)-O-[beta-D-galactopyranosyl-(1->3)]-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)]-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->6)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->4)-O-[beta-delta-galactopyranosyl-(1->3)]-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)]-O-beta-delta-galactopyranosyl-(1->4)- D-glucoseHMDB
N-[(2R,3R,4R,5S,6R)-2-{[(3S,5R,6S)-3,5-dihydroxy-4-{[(2S,3R,4R,5S,6R)-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-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-{[(2R,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]ethanimidateHMDB
Chemical FormulaC52H88N2O39
Average Molecular Weight1365.2451
Monoisotopic Molecular Weight1364.496421084
IUPAC NameN-[(2S,3R,4R,5S,6R)-2-{[(3S,5R,6S)-2-({[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-{[(2R,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}methyl)-3,5-dihydroxy-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide
Traditional NameN-[(2S,3R,4R,5S,6R)-2-{[(3S,5R,6S)-2-({[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-{[(2R,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}methyl)-3,5-dihydroxy-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide
CAS Registry Number98359-76-3
SMILES
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC3[C@@H](O)C(CO[C@@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C52H88N2O39/c1-12-25(65)31(71)35(75)48(81-12)89-42-21(10-60)86-47(24(54-15(4)62)44(42)92-51-38(78)34(74)29(69)19(8-58)84-51)93-45-30(70)22(87-52(39(45)79)88-40(17(64)6-56)27(67)16(63)5-55)11-80-46-23(53-14(3)61)43(91-49-36(76)32(72)26(66)13(2)82-49)41(20(9-59)85-46)90-50-37(77)33(73)28(68)18(7-57)83-50/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 KeyBCENFJUGBDUPJS-ZVOZPCDCSA-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 Solubility146 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
Polarizability129.1 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, 2022.0.78 minutes32390414
Predicted by Siyang on May 30, 202217.7056 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 Acid804.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1503.6 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 Acid520.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1265.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1120.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid227.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1708.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid439.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid652.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate780.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA870.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water809.2 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyllacto-N-hexaose b 10V, Positive-QTOFsplash10-0f72-5879000000-8c6655645d06a5b7ea792017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyllacto-N-hexaose b 20V, Positive-QTOFsplash10-0pbi-9643001010-425099fb137d0ee57f612017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyllacto-N-hexaose b 40V, Positive-QTOFsplash10-0a4s-9423000000-4dcfedef179c20dcaed32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyllacto-N-hexaose b 10V, Negative-QTOFsplash10-0fg2-6449200050-3652ce31142dcff6d1ba2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyllacto-N-hexaose b 20V, Negative-QTOFsplash10-0f92-2539011333-79263915d37e5794ba0f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyllacto-N-hexaose b 40V, Negative-QTOFsplash10-08p0-2410090712-ee226fedd0b0b33468452017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyllacto-N-hexaose b 10V, Negative-QTOFsplash10-03di-2339000000-e87d66353d6184eb03c02021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyllacto-N-hexaose b 20V, Negative-QTOFsplash10-08ms-5889000100-3eacb265b99337e0d7f92021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyllacto-N-hexaose b 40V, Negative-QTOFsplash10-0fbl-7921000000-15072920fcc017d993ca2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyllacto-N-hexaose b 10V, Positive-QTOFsplash10-0udr-7974000000-983c18aabc6c90a3edee2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyllacto-N-hexaose b 20V, Positive-QTOFsplash10-0kus-6935000000-2d03f67647bd4c1735aa2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyllacto-N-hexaose b 40V, Positive-QTOFsplash10-0603-9422004000-5acd94851602a14ac0272021-09-25Wishart 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 IDFDB024008
KNApSAcK IDNot Available
Chemspider ID59651617
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53477876
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. Dua VK, Goso K, Dube VE, Bush CA: Characterization of lacto-N-hexaose and two fucosylated derivatives from human milk by high-performance liquid chromatography and proton NMR spectroscopy. J Chromatogr. 1985 Jun 28;328:259-69. [PubMed:3839799 ]
  2. Yu H, Sipes JM, Cashel J, Bakos MA, Goldblum RM, Roberts DD: Recognition of type 1 chain oligosaccharides and lacto-series glycolipids by an antibody to human secretory component. Arch Biochem Biophys. 1995 Oct 1;322(2):299-305. [PubMed:7574700 ]
  3. Kunz C, Rudloff S, Hintelmann A, Pohlentz G, Egge H: High-pH anion-exchange chromatography with pulsed amperometric detection and molar response factors of human milk oligosaccharides. J Chromatogr B Biomed Appl. 1996 Oct 25;685(2):211-21. [PubMed:8953162 ]
  4. Coppa GV, Pierani P, Zampini L, Carloni I, Carlucci A, Gabrielli O: Oligosaccharides in human milk during different phases of lactation. Acta Paediatr Suppl. 1999 Aug;88(430):89-94. [PubMed:10569230 ]