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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:27:54 UTC

Update Date

2021-10-01 19:50:00 UTC

HMDB ID

HMDB0250452

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Core oligosaccharide

Description

Core oligosaccharide 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. In humans, core oligosaccharide is involved in the succinate signalling pathway. Core oligosaccharide is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Core oligosaccharide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Core oligosaccharide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Core oligosaccharide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112109282D          

 51 54  0  0  0  0            999 V2000
   -1.3168   -0.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168   -1.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313   -1.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313   -2.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168   -3.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024   -2.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024   -1.9717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121   -3.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266   -2.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815   -2.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885   -1.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405   -2.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856   -3.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -3.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1237   -4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757   -4.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4208   -5.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167   -4.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475   -2.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5295   -1.3990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844   -0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2324   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4873    0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943    0.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8463    0.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914   -0.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    0.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9082    1.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152    1.4694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053   -0.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492    1.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647    1.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746   -0.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1266    0.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336    0.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856    0.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2307    1.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237    1.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8717    1.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1688    2.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659    4.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618    2.7941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7827    2.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926    0.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185   -0.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168   -4.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7458   -3.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7458   -1.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689   -0.1211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  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 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 12 19  1  0  0  0  0
 11 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 25 32  1  0  0  0  0
 24 33  1  0  0  0  0
 23 34  1  0  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 40  1  0  0  0  0
 35 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 38 45  1  0  0  0  0
 37 46  1  0  0  0  0
 36 47  1  0  0  0  0
  5 48  1  0  0  0  0
  4 49  1  0  0  0  0
  3 50  1  0  0  0  0
  1 51  1  0  0  0  0
M  END

HMDB0250452
     RDKit          3D
Core oligosaccharide
 99102  0  0  0  0  0  0  0  0999 V2000
   -3.3853   -3.7519    3.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220   -4.5902    2.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025   -3.7935    1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854   -3.3247    1.9218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246   -2.6107    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698   -1.7101    0.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9018   -0.4304    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5705    0.4924   -0.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381    1.5753   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6575    1.7432   -1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998    0.8983   -0.9724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300    1.6113   -0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514    1.4734   -1.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    2.3284   -2.7616 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9891    1.7032   -1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    2.2484   -1.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9471    2.5101    0.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365    2.3117    1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286    2.2689    2.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680    3.5710    2.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9266    1.3344    2.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8527    1.6830    1.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795    1.2250    0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872    0.0080    0.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0412   -0.9986    1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4928   -1.8488    0.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4727   -2.7726    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936   -3.3223   -1.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628   -2.2653   -2.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3884   -3.8877    1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4481   -4.7601    0.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855   -3.2442    2.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3963   -3.8783    3.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -1.8158    2.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610   -1.2746    3.5676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339    1.7413   -2.4954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1939    2.3150   -2.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297    3.3687   -3.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9571    4.0183   -4.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395    4.2843   -3.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177    5.1469   -2.4948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1082    2.9100   -1.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255    4.2469   -2.2135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100    2.8893   -0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230    3.1447    0.5245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095   -0.5131    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0641    0.5860   -0.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9749   -1.7294   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8007   -1.6708   -1.6887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640   -3.0050    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2041   -3.9449   -0.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2859   -3.9687    3.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9303   -4.9835    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241   -5.4282    2.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636   -4.4727    0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522   -3.9918    2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2715   -2.0646    1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365   -0.1597    1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607    1.5607    0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2782    2.8021   -0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3289    2.6992   -0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242    0.4427   -2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753    2.5577   -3.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276    0.7231   -0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623    3.2281   -1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505    3.3180    1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354    2.0700    3.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5588    4.1897    2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4353    1.5149    3.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7153    0.2896    2.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1935    2.5667    1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804    1.2444    1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1644   -0.4782    1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5002   -2.3618    0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987   -3.9437   -1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1930   -3.9634   -1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056   -2.4708   -3.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497   -4.4743    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5677   -5.2472    1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223   -3.3061    2.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4246   -3.3912    4.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280   -1.9024    1.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331   -0.6150    3.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111    1.5723   -3.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251    2.8119   -4.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7238    4.9533   -4.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934    4.9206   -4.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037    3.7364   -3.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1794    5.5229   -2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1162    2.3986   -1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5584    4.7632   -1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8143    3.6785   -0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3810    3.4044    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7467   -0.6207    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2932    0.4988   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0580   -1.7567   -0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0244   -2.2801   -1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0309   -3.4139    1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8709   -4.6674   -0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 10 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 37 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
  7 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
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 50  5  1  0
 44  9  1  0
 23 12  1  0
 34 25  1  0
  1 52  1  0
  2 53  1  0
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  3 55  1  0
  4 56  1  0
  5 57  1  0
  7 58  1  0
  9 59  1  0
 10 60  1  0
 12 61  1  0
 13 62  1  0
 14 63  1  0
 15 64  1  0
 16 65  1  0
 18 66  1  0
 19 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  0
 23 72  1  0
 25 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  0
 30 78  1  0
 31 79  1  0
 32 80  1  0
 33 81  1  0
 34 82  1  0
 35 83  1  0
 37 84  1  0
 38 85  1  0
 39 86  1  0
 40 87  1  0
 40 88  1  0
 41 89  1  0
 42 90  1  0
 43 91  1  0
 44 92  1  0
 45 93  1  0
 46 94  1  0
 47 95  1  0
 48 96  1  0
 49 97  1  0
 50 98  1  0
 51 99  1  0
M  END


  Mrv1652309112109282D          

 51 54  0  0  0  0            999 V2000
   -1.3168   -0.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168   -1.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313   -1.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313   -2.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168   -3.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024   -2.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024   -1.9717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121   -3.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266   -2.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815   -2.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885   -1.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405   -2.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856   -3.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -3.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1237   -4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757   -4.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4208   -5.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167   -4.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475   -2.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5295   -1.3990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844   -0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2324   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4873    0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943    0.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8463    0.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914   -0.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    0.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9082    1.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152    1.4694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053   -0.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492    1.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647    1.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746   -0.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1266    0.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336    0.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856    0.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2307    1.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237    1.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8717    1.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1688    2.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659    4.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618    2.7941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7827    2.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926    0.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185   -0.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168   -4.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7458   -3.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7458   -1.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689   -0.1211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  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 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 12 19  1  0  0  0  0
 11 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 25 32  1  0  0  0  0
 24 33  1  0  0  0  0
 23 34  1  0  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 40  1  0  0  0  0
 35 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 38 45  1  0  0  0  0
 37 46  1  0  0  0  0
 36 47  1  0  0  0  0
  5 48  1  0  0  0  0
  4 49  1  0  0  0  0
  3 50  1  0  0  0  0
  1 51  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250452

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(O)C1OC(OC2C(O)C(O)C(OC2OC2C(O)C(O)OC(C(O)CO)C2OC2OC(CO)C(O)C(O)C2O)C(O)CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O24/c28-1-5(32)18-12(38)11(37)16(42)26(47-18)50-22-14(40)13(39)19(6(33)2-29)48-27(22)49-21-17(43)24(44)46-20(7(34)3-30)23(21)51-25-15(41)10(36)9(35)8(4-31)45-25/h5-44H,1-4H2

> <INCHI_KEY>
YWIYRDXYSSEKSJ-UHFFFAOYSA-N

> <FORMULA>
C27H48O24

> <MOLECULAR_WEIGHT>
756.657

> <EXACT_MASS>
756.253552426

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
69.05805507564753

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-(1,2-dihydroxyethyl)-4-{[6-(1,2-dihydroxyethyl)-3-{[6-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-5,6-dihydroxyoxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.42

> <JCHEM_LOGP>
-10.136050981

> <ALOGPS_LOGS>
-0.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.951147654610235

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.213443508377164

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6546020648750366

> <JCHEM_POLAR_SURFACE_AREA>
408.5200000000001

> <JCHEM_REFRACTIVITY>
151.05080000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.06e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-(1,2-dihydroxyethyl)-4-{[6-(1,2-dihydroxyethyl)-3-{[6-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-5,6-dihydroxyoxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250452
     RDKit          3D
Core oligosaccharide
 99102  0  0  0  0  0  0  0  0999 V2000
   -3.3853   -3.7519    3.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220   -4.5902    2.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025   -3.7935    1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854   -3.3247    1.9218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246   -2.6107    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698   -1.7101    0.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9018   -0.4304    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5705    0.4924   -0.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381    1.5753   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6575    1.7432   -1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998    0.8983   -0.9724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300    1.6113   -0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514    1.4734   -1.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    2.3284   -2.7616 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9891    1.7032   -1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    2.2484   -1.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9471    2.5101    0.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365    2.3117    1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286    2.2689    2.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680    3.5710    2.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9266    1.3344    2.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8527    1.6830    1.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795    1.2250    0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872    0.0080    0.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0412   -0.9986    1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4928   -1.8488    0.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4727   -2.7726    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936   -3.3223   -1.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628   -2.2653   -2.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3884   -3.8877    1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4481   -4.7601    0.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855   -3.2442    2.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3963   -3.8783    3.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -1.8158    2.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610   -1.2746    3.5676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339    1.7413   -2.4954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1939    2.3150   -2.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297    3.3687   -3.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9571    4.0183   -4.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395    4.2843   -3.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177    5.1469   -2.4948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1082    2.9100   -1.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255    4.2469   -2.2135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100    2.8893   -0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230    3.1447    0.5245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095   -0.5131    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0641    0.5860   -0.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9749   -1.7294   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8007   -1.6708   -1.6887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640   -3.0050    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2041   -3.9449   -0.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2859   -3.9687    3.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9303   -4.9835    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241   -5.4282    2.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636   -4.4727    0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522   -3.9918    2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2715   -2.0646    1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365   -0.1597    1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607    1.5607    0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2782    2.8021   -0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3289    2.6992   -0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242    0.4427   -2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753    2.5577   -3.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276    0.7231   -0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623    3.2281   -1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505    3.3180    1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354    2.0700    3.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5588    4.1897    2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4353    1.5149    3.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7153    0.2896    2.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1935    2.5667    1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804    1.2444    1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1644   -0.4782    1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5002   -2.3618    0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987   -3.9437   -1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1930   -3.9634   -1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056   -2.4708   -3.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497   -4.4743    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5677   -5.2472    1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223   -3.3061    2.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4246   -3.3912    4.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280   -1.9024    1.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331   -0.6150    3.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111    1.5723   -3.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251    2.8119   -4.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7238    4.9533   -4.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934    4.9206   -4.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037    3.7364   -3.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1794    5.5229   -2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1162    2.3986   -1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5584    4.7632   -1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8143    3.6785   -0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3810    3.4044    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7467   -0.6207    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2932    0.4988   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0580   -1.7567   -0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0244   -2.2801   -1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0309   -3.4139    1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8709   -4.6674   -0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
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 51 99  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.458  -1.371   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.458  -2.911   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.792  -3.681   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.792  -5.221   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.458  -5.991   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.124  -5.221   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.124  -3.681   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.209  -5.991   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.543  -5.221   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.019  -3.756   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.525  -3.436   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.556  -4.580   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.080  -6.045   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.573  -6.365   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.097  -7.830   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.128  -8.974   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.652 -10.439   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.591  -8.150   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.062  -4.260   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.001  -1.971   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.988  -2.611   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.464  -1.147   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.434  -0.002   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.910   1.462   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.416   1.782   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.446   0.638   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.971  -0.827   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.953   0.958   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.429   2.423   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.935   2.743   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.983  -0.186   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.892   3.247   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.121   2.607   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.073  -0.323   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.103   0.822   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.609   0.502   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.640   1.646   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.164   3.111   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.658   3.431   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.627   2.286   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.182   4.896   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.212   6.040   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.736   7.505   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -0.675   5.216   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -5.194   4.255   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -6.146   1.326   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -4.515  -0.744   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -2.458  -7.531   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -5.125  -5.991   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -5.125  -2.911   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -3.489  -0.226   0.000  0.00  0.00           O+0
CONECT    1    2   51                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4   50                                                  
CONECT    4    3    5   49                                                  
CONECT    5    4    6   48                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   21                                                  
CONECT   11   10   12   20                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15                                                            
CONECT   19   12                                                            
CONECT   20   11                                                            
CONECT   21   10   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   34                                                  
CONECT   24   23   25   33                                                  
CONECT   25   24   26   32                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   22                                                       
CONECT   28   26   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28                                                            
CONECT   32   25                                                            
CONECT   33   24                                                            
CONECT   34   23   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37   47                                                  
CONECT   37   36   38   46                                                  
CONECT   38   37   39   45                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39   35                                                       
CONECT   41   39   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41                                                            
CONECT   45   38                                                            
CONECT   46   37                                                            
CONECT   47   36                                                            
CONECT   48    5                                                            
CONECT   49    4                                                            
CONECT   50    3                                                            
CONECT   51    1                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

COMPND    HMDB0250452
HETATM    1  O1  UNL     1      -3.385  -3.752   3.303  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.022  -4.590   2.255  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.202  -3.794   1.249  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.085  -3.325   1.922  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.025  -2.611   0.851  1.00  0.00           C  
HETATM    6  O3  UNL     1      -2.370  -1.710   0.016  1.00  0.00           O  
HETATM    7  C4  UNL     1      -2.902  -0.430   0.315  1.00  0.00           C  
HETATM    8  O4  UNL     1      -2.571   0.492  -0.635  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.838   1.575  -0.253  1.00  0.00           C  
HETATM   10  C6  UNL     1      -0.658   1.743  -1.180  1.00  0.00           C  
HETATM   11  O5  UNL     1       0.400   0.898  -0.972  1.00  0.00           O  
HETATM   12  C7  UNL     1       1.530   1.611  -0.671  1.00  0.00           C  
HETATM   13  C8  UNL     1       2.651   1.473  -1.688  1.00  0.00           C  
HETATM   14  O6  UNL     1       2.498   2.328  -2.762  1.00  0.00           O  
HETATM   15  C9  UNL     1       3.989   1.703  -1.028  1.00  0.00           C  
HETATM   16  O7  UNL     1       4.869   2.248  -1.963  1.00  0.00           O  
HETATM   17  O8  UNL     1       3.947   2.510   0.057  1.00  0.00           O  
HETATM   18  C10 UNL     1       3.036   2.312   1.039  1.00  0.00           C  
HETATM   19  C11 UNL     1       3.729   2.269   2.365  1.00  0.00           C  
HETATM   20  O9  UNL     1       4.268   3.571   2.591  1.00  0.00           O  
HETATM   21  C12 UNL     1       4.927   1.334   2.398  1.00  0.00           C  
HETATM   22  O10 UNL     1       5.853   1.683   1.406  1.00  0.00           O  
HETATM   23  C13 UNL     1       2.080   1.225   0.717  1.00  0.00           C  
HETATM   24  O11 UNL     1       2.687   0.008   0.647  1.00  0.00           O  
HETATM   25  C14 UNL     1       2.041  -0.999   1.351  1.00  0.00           C  
HETATM   26  O12 UNL     1       1.493  -1.849   0.358  1.00  0.00           O  
HETATM   27  C15 UNL     1       2.473  -2.773   0.035  1.00  0.00           C  
HETATM   28  C16 UNL     1       2.294  -3.322  -1.367  1.00  0.00           C  
HETATM   29  O13 UNL     1       2.363  -2.265  -2.259  1.00  0.00           O  
HETATM   30  C17 UNL     1       2.388  -3.888   1.065  1.00  0.00           C  
HETATM   31  O14 UNL     1       3.448  -4.760   0.941  1.00  0.00           O  
HETATM   32  C18 UNL     1       2.386  -3.244   2.430  1.00  0.00           C  
HETATM   33  O15 UNL     1       3.396  -3.878   3.198  1.00  0.00           O  
HETATM   34  C19 UNL     1       2.858  -1.816   2.264  1.00  0.00           C  
HETATM   35  O16 UNL     1       2.861  -1.275   3.568  1.00  0.00           O  
HETATM   36  O17 UNL     1      -1.034   1.741  -2.495  1.00  0.00           O  
HETATM   37  C20 UNL     1      -2.194   2.315  -2.873  1.00  0.00           C  
HETATM   38  C21 UNL     1      -1.830   3.369  -3.939  1.00  0.00           C  
HETATM   39  O18 UNL     1      -2.957   4.018  -4.355  1.00  0.00           O  
HETATM   40  C22 UNL     1      -0.740   4.284  -3.521  1.00  0.00           C  
HETATM   41  O19 UNL     1      -1.018   5.147  -2.495  1.00  0.00           O  
HETATM   42  C23 UNL     1      -3.108   2.910  -1.856  1.00  0.00           C  
HETATM   43  O20 UNL     1      -3.426   4.247  -2.214  1.00  0.00           O  
HETATM   44  C24 UNL     1      -2.610   2.889  -0.459  1.00  0.00           C  
HETATM   45  O21 UNL     1      -3.523   3.145   0.524  1.00  0.00           O  
HETATM   46  C25 UNL     1      -4.410  -0.513   0.397  1.00  0.00           C  
HETATM   47  O22 UNL     1      -5.064   0.586  -0.111  1.00  0.00           O  
HETATM   48  C26 UNL     1      -4.975  -1.729  -0.313  1.00  0.00           C  
HETATM   49  O23 UNL     1      -4.801  -1.671  -1.689  1.00  0.00           O  
HETATM   50  C27 UNL     1      -4.364  -3.005   0.241  1.00  0.00           C  
HETATM   51  O24 UNL     1      -4.204  -3.945  -0.769  1.00  0.00           O  
HETATM   52  H1  UNL     1      -4.286  -3.969   3.677  1.00  0.00           H  
HETATM   53  H2  UNL     1      -3.930  -4.983   1.790  1.00  0.00           H  
HETATM   54  H3  UNL     1      -2.424  -5.428   2.682  1.00  0.00           H  
HETATM   55  H4  UNL     1      -1.964  -4.473   0.409  1.00  0.00           H  
HETATM   56  H5  UNL     1      -0.852  -3.992   2.615  1.00  0.00           H  
HETATM   57  H6  UNL     1      -3.271  -2.065   1.805  1.00  0.00           H  
HETATM   58  H7  UNL     1      -2.537  -0.160   1.336  1.00  0.00           H  
HETATM   59  H8  UNL     1      -1.561   1.561   0.786  1.00  0.00           H  
HETATM   60  H9  UNL     1      -0.278   2.802  -0.997  1.00  0.00           H  
HETATM   61  H10 UNL     1       1.329   2.699  -0.615  1.00  0.00           H  
HETATM   62  H11 UNL     1       2.624   0.443  -2.058  1.00  0.00           H  
HETATM   63  H12 UNL     1       3.375   2.558  -3.164  1.00  0.00           H  
HETATM   64  H13 UNL     1       4.428   0.723  -0.736  1.00  0.00           H  
HETATM   65  H14 UNL     1       4.862   3.228  -1.829  1.00  0.00           H  
HETATM   66  H15 UNL     1       2.450   3.318   1.075  1.00  0.00           H  
HETATM   67  H16 UNL     1       3.035   2.070   3.176  1.00  0.00           H  
HETATM   68  H17 UNL     1       3.559   4.190   2.322  1.00  0.00           H  
HETATM   69  H18 UNL     1       5.435   1.515   3.381  1.00  0.00           H  
HETATM   70  H19 UNL     1       4.715   0.290   2.302  1.00  0.00           H  
HETATM   71  H20 UNL     1       6.194   2.567   1.631  1.00  0.00           H  
HETATM   72  H21 UNL     1       1.180   1.244   1.373  1.00  0.00           H  
HETATM   73  H22 UNL     1       1.164  -0.478   1.850  1.00  0.00           H  
HETATM   74  H23 UNL     1       3.500  -2.362   0.066  1.00  0.00           H  
HETATM   75  H24 UNL     1       1.399  -3.944  -1.484  1.00  0.00           H  
HETATM   76  H25 UNL     1       3.193  -3.963  -1.575  1.00  0.00           H  
HETATM   77  H26 UNL     1       2.906  -2.471  -3.053  1.00  0.00           H  
HETATM   78  H27 UNL     1       1.450  -4.474   0.906  1.00  0.00           H  
HETATM   79  H28 UNL     1       3.568  -5.247   1.794  1.00  0.00           H  
HETATM   80  H29 UNL     1       1.422  -3.306   2.961  1.00  0.00           H  
HETATM   81  H30 UNL     1       3.425  -3.391   4.059  1.00  0.00           H  
HETATM   82  H31 UNL     1       3.928  -1.902   1.986  1.00  0.00           H  
HETATM   83  H32 UNL     1       2.133  -0.615   3.602  1.00  0.00           H  
HETATM   84  H33 UNL     1      -2.811   1.572  -3.526  1.00  0.00           H  
HETATM   85  H34 UNL     1      -1.425   2.812  -4.852  1.00  0.00           H  
HETATM   86  H35 UNL     1      -2.724   4.953  -4.652  1.00  0.00           H  
HETATM   87  H36 UNL     1      -0.493   4.921  -4.412  1.00  0.00           H  
HETATM   88  H37 UNL     1       0.204   3.736  -3.304  1.00  0.00           H  
HETATM   89  H38 UNL     1      -0.179   5.523  -2.145  1.00  0.00           H  
HETATM   90  H39 UNL     1      -4.116   2.399  -1.946  1.00  0.00           H  
HETATM   91  H40 UNL     1      -3.558   4.763  -1.385  1.00  0.00           H  
HETATM   92  H41 UNL     1      -1.814   3.678  -0.356  1.00  0.00           H  
HETATM   93  H42 UNL     1      -4.381   3.404   0.093  1.00  0.00           H  
HETATM   94  H43 UNL     1      -4.747  -0.621   1.469  1.00  0.00           H  
HETATM   95  H44 UNL     1      -5.293   0.499  -1.071  1.00  0.00           H  
HETATM   96  H45 UNL     1      -6.058  -1.757  -0.094  1.00  0.00           H  
HETATM   97  H46 UNL     1      -4.024  -2.280  -1.900  1.00  0.00           H  
HETATM   98  H47 UNL     1      -5.031  -3.414   1.026  1.00  0.00           H  
HETATM   99  H48 UNL     1      -4.871  -4.667  -0.656  1.00  0.00           H  
CONECT    1    2   52
CONECT    2    3   53   54
CONECT    3    4    5   55
CONECT    4   56
CONECT    5    6   50   57
CONECT    6    7
CONECT    7    8   46   58
CONECT    8    9
CONECT    9   10   44   59
CONECT   10   11   36   60
CONECT   11   12
CONECT   12   13   23   61
CONECT   13   14   15   62
CONECT   14   63
CONECT   15   16   17   64
CONECT   16   65
CONECT   17   18
CONECT   18   19   23   66
CONECT   19   20   21   67
CONECT   20   68
CONECT   21   22   69   70
CONECT   22   71
CONECT   23   24   72
CONECT   24   25
CONECT   25   26   34   73
CONECT   26   27
CONECT   27   28   30   74
CONECT   28   29   75   76
CONECT   29   77
CONECT   30   31   32   78
CONECT   31   79
CONECT   32   33   34   80
CONECT   33   81
CONECT   34   35   82
CONECT   35   83
CONECT   36   37
CONECT   37   38   42   84
CONECT   38   39   40   85
CONECT   39   86
CONECT   40   41   87   88
CONECT   41   89
CONECT   42   43   44   90
CONECT   43   91
CONECT   44   45   92
CONECT   45   93
CONECT   46   47   48   94
CONECT   47   95
CONECT   48   49   50   96
CONECT   49   97
CONECT   50   51   98
CONECT   51   99
END

HMDB0250452
     RDKit          3D
Core oligosaccharide
 99102  0  0  0  0  0  0  0  0999 V2000
   -3.3853   -3.7519    3.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220   -4.5902    2.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025   -3.7935    1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854   -3.3247    1.9218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246   -2.6107    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698   -1.7101    0.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9018   -0.4304    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5705    0.4924   -0.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381    1.5753   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6575    1.7432   -1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998    0.8983   -0.9724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300    1.6113   -0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514    1.4734   -1.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    2.3284   -2.7616 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9891    1.7032   -1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    2.2484   -1.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9471    2.5101    0.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365    2.3117    1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286    2.2689    2.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680    3.5710    2.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9266    1.3344    2.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8527    1.6830    1.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795    1.2250    0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872    0.0080    0.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0412   -0.9986    1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4928   -1.8488    0.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4727   -2.7726    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936   -3.3223   -1.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628   -2.2653   -2.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3884   -3.8877    1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4481   -4.7601    0.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855   -3.2442    2.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3963   -3.8783    3.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -1.8158    2.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610   -1.2746    3.5676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339    1.7413   -2.4954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1939    2.3150   -2.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297    3.3687   -3.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9571    4.0183   -4.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395    4.2843   -3.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177    5.1469   -2.4948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1082    2.9100   -1.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255    4.2469   -2.2135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100    2.8893   -0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230    3.1447    0.5245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095   -0.5131    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0641    0.5860   -0.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9749   -1.7294   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8007   -1.6708   -1.6887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640   -3.0050    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2041   -3.9449   -0.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2859   -3.9687    3.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9303   -4.9835    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241   -5.4282    2.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636   -4.4727    0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522   -3.9918    2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2715   -2.0646    1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365   -0.1597    1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607    1.5607    0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2782    2.8021   -0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3289    2.6992   -0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242    0.4427   -2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753    2.5577   -3.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276    0.7231   -0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623    3.2281   -1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505    3.3180    1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354    2.0700    3.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5588    4.1897    2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4353    1.5149    3.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7153    0.2896    2.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1935    2.5667    1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804    1.2444    1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1644   -0.4782    1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5002   -2.3618    0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987   -3.9437   -1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1930   -3.9634   -1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056   -2.4708   -3.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497   -4.4743    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5677   -5.2472    1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223   -3.3061    2.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4246   -3.3912    4.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280   -1.9024    1.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331   -0.6150    3.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111    1.5723   -3.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251    2.8119   -4.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7238    4.9533   -4.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934    4.9206   -4.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037    3.7364   -3.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1794    5.5229   -2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1162    2.3986   -1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5584    4.7632   -1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8143    3.6785   -0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3810    3.4044    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7467   -0.6207    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2932    0.4988   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0580   -1.7567   -0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0244   -2.2801   -1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0309   -3.4139    1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8709   -4.6674   -0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 10 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 37 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
  7 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50  5  1  0
 44  9  1  0
 23 12  1  0
 34 25  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  3 55  1  0
  4 56  1  0
  5 57  1  0
  7 58  1  0
  9 59  1  0
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 12 61  1  0
 13 62  1  0
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 15 64  1  0
 16 65  1  0
 18 66  1  0
 19 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  0
 23 72  1  0
 25 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  0
 30 78  1  0
 31 79  1  0
 32 80  1  0
 33 81  1  0
 34 82  1  0
 35 83  1  0
 37 84  1  0
 38 85  1  0
 39 86  1  0
 40 87  1  0
 40 88  1  0
 41 89  1  0
 42 90  1  0
 43 91  1  0
 44 92  1  0
 45 93  1  0
 46 94  1  0
 47 95  1  0
 48 96  1  0
 49 97  1  0
 50 98  1  0
 51 99  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₄₈O₂₄

Average Molecular Weight

756.657

Monoisotopic Molecular Weight

756.253552426

IUPAC Name

2-{[2-(1,2-dihydroxyethyl)-4-{[6-(1,2-dihydroxyethyl)-3-{[6-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-5,6-dihydroxyoxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

OCC(O)C1OC(OC2C(O)C(O)C(OC2OC2C(O)C(O)OC(C(O)CO)C2OC2OC(CO)C(O)C(O)C2O)C(O)CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C27H48O24/c28-1-5(32)18-12(38)11(37)16(42)26(47-18)50-22-14(40)13(39)19(6(33)2-29)48-27(22)49-21-17(43)24(44)46-20(7(34)3-30)23(21)51-25-15(41)10(36)9(35)8(4-31)45-25/h5-44H,1-4H2

InChI Key

YWIYRDXYSSEKSJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
O-glycosyl compound
Glycosyl compound
Oxane
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.4	ALOGPS
logP	-10	ChemAxon
logS	-0.39	ALOGPS
pKa (Strongest Acidic)	11.21	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	408.52 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	151.05 m³·mol⁻¹	ChemAxon
Polarizability	69.06 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	237.77	30932474
DeepCCS	[M-H]-	235.82	30932474
DeepCCS	[M-2H]-	269.062	30932474
DeepCCS	[M+Na]+	243.51	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	14.198 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.28 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	877.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	281.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	15.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	232.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	132.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	458.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	352.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1227.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	771.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	91.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1185.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	323.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	501.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	910.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	769.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	741.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Core oligosaccharide	OCC(O)C1OC(OC2C(O)C(O)C(OC2OC2C(O)C(O)OC(C(O)CO)C2OC2OC(CO)C(O)C(O)C2O)C(O)CO)C(O)C(O)C1O	4316.9	Standard polar	33892256
Core oligosaccharide	OCC(O)C1OC(OC2C(O)C(O)C(OC2OC2C(O)C(O)OC(C(O)CO)C2OC2OC(CO)C(O)C(O)C2O)C(O)CO)C(O)C(O)C1O	6133.3	Standard non polar	33892256
Core oligosaccharide	OCC(O)C1OC(OC2C(O)C(O)C(OC2OC2C(O)C(O)OC(C(O)CO)C2OC2OC(CO)C(O)C(O)C2O)C(O)CO)C(O)C(O)C1O	6355.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Core oligosaccharide,1TMS,isomer #1	C[Si](C)(C)OCC(O)C1OC(OC2C(OC3C(O)C(O)OC(C(O)CO)C3OC3OC(CO)C(O)C(O)C3O)OC(C(O)CO)C(O)C2O)C(O)C(O)C1O	6175.8	Semi standard non polar	33892256
Core oligosaccharide,1TMS,isomer #1	C[Si](C)(C)OCC(O)C1OC(OC2C(OC3C(O)C(O)OC(C(O)CO)C3OC3OC(CO)C(O)C(O)C3O)OC(C(O)CO)C(O)C2O)C(O)C(O)C1O	5316.5	Standard non polar	33892256
Core oligosaccharide,1TMS,isomer #1	C[Si](C)(C)OCC(O)C1OC(OC2C(OC3C(O)C(O)OC(C(O)CO)C3OC3OC(CO)C(O)C(O)C3O)OC(C(O)CO)C(O)C2O)C(O)C(O)C1O	12937.4	Standard polar	33892256
Core oligosaccharide,1TMS,isomer #15	C[Si](C)(C)OC1C(OC2C(OC3C(O)C(O)OC(C(O)CO)C3OC3OC(CO)C(O)C(O)C3O)OC(C(O)CO)C(O)C2O)OC(C(O)CO)C(O)C1O	6199.0	Semi standard non polar	33892256
Core oligosaccharide,1TMS,isomer #15	C[Si](C)(C)OC1C(OC2C(OC3C(O)C(O)OC(C(O)CO)C3OC3OC(CO)C(O)C(O)C3O)OC(C(O)CO)C(O)C2O)OC(C(O)CO)C(O)C1O	5270.9	Standard non polar	33892256
Core oligosaccharide,1TMS,isomer #15	C[Si](C)(C)OC1C(OC2C(OC3C(O)C(O)OC(C(O)CO)C3OC3OC(CO)C(O)C(O)C3O)OC(C(O)CO)C(O)C2O)OC(C(O)CO)C(O)C1O	12834.3	Standard polar	33892256
Core oligosaccharide,1TMS,isomer #16	C[Si](C)(C)OC1C(O)C(OC2C(OC3C(O)C(O)OC(C(O)CO)C3OC3OC(CO)C(O)C(O)C3O)OC(C(O)CO)C(O)C2O)OC(C(O)CO)C1O	6187.0	Semi standard non polar	33892256
Core oligosaccharide,1TMS,isomer #16	C[Si](C)(C)OC1C(O)C(OC2C(OC3C(O)C(O)OC(C(O)CO)C3OC3OC(CO)C(O)C(O)C3O)OC(C(O)CO)C(O)C2O)OC(C(O)CO)C1O	5256.3	Standard non polar	33892256
Core oligosaccharide,1TMS,isomer #16	C[Si](C)(C)OC1C(O)C(OC2C(OC3C(O)C(O)OC(C(O)CO)C3OC3OC(CO)C(O)C(O)C3O)OC(C(O)CO)C(O)C2O)OC(C(O)CO)C1O	12760.5	Standard polar	33892256
Core oligosaccharide,1TMS,isomer #17	C[Si](C)(C)OC1C(O)C(O)C(OC2C(OC3C(O)C(O)OC(C(O)CO)C3OC3OC(CO)C(O)C(O)C3O)OC(C(O)CO)C(O)C2O)OC1C(O)CO	6189.4	Semi standard non polar	33892256
Core oligosaccharide,1TMS,isomer #17	C[Si](C)(C)OC1C(O)C(O)C(OC2C(OC3C(O)C(O)OC(C(O)CO)C3OC3OC(CO)C(O)C(O)C3O)OC(C(O)CO)C(O)C2O)OC1C(O)CO	5252.3	Standard non polar	33892256
Core oligosaccharide,1TMS,isomer #17	C[Si](C)(C)OC1C(O)C(O)C(OC2C(OC3C(O)C(O)OC(C(O)CO)C3OC3OC(CO)C(O)C(O)C3O)OC(C(O)CO)C(O)C2O)OC1C(O)CO	12827.9	Standard polar	33892256
Core oligosaccharide,1TMS,isomer #2	C[Si](C)(C)OC(CO)C1OC(OC2C(OC3C(O)C(O)OC(C(O)CO)C3OC3OC(CO)C(O)C(O)C3O)OC(C(O)CO)C(O)C2O)C(O)C(O)C1O	6196.5	Semi standard non polar	33892256
Core oligosaccharide,1TMS,isomer #2	C[Si](C)(C)OC(CO)C1OC(OC2C(OC3C(O)C(O)OC(C(O)CO)C3OC3OC(CO)C(O)C(O)C3O)OC(C(O)CO)C(O)C2O)C(O)C(O)C1O	5269.5	Standard non polar	33892256
Core oligosaccharide,1TMS,isomer #2	C[Si](C)(C)OC(CO)C1OC(OC2C(OC3C(O)C(O)OC(C(O)CO)C3OC3OC(CO)C(O)C(O)C3O)OC(C(O)CO)C(O)C2O)C(O)C(O)C1O	12960.5	Standard polar	33892256
Core oligosaccharide,1TMS,isomer #7	C[Si](C)(C)OC(CO)C1OC(O)C(O)C(OC2OC(C(O)CO)C(O)C(O)C2OC2OC(C(O)CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O	6197.8	Semi standard non polar	33892256
Core oligosaccharide,1TMS,isomer #7	C[Si](C)(C)OC(CO)C1OC(O)C(O)C(OC2OC(C(O)CO)C(O)C(O)C2OC2OC(C(O)CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O	5267.0	Standard non polar	33892256
Core oligosaccharide,1TMS,isomer #7	C[Si](C)(C)OC(CO)C1OC(O)C(O)C(OC2OC(C(O)CO)C(O)C(O)C2OC2OC(C(O)CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O	12951.4	Standard polar	33892256
Core oligosaccharide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O)C1OC(OC2C(OC3C(O)C(O)OC(C(O)CO)C3OC3OC(CO)C(O)C(O)C3O)OC(C(O)CO)C(O)C2O)C(O)C(O)C1O	6336.7	Semi standard non polar	33892256
Core oligosaccharide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O)C1OC(OC2C(OC3C(O)C(O)OC(C(O)CO)C3OC3OC(CO)C(O)C(O)C3O)OC(C(O)CO)C(O)C2O)C(O)C(O)C1O	5512.6	Standard non polar	33892256
Core oligosaccharide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O)C1OC(OC2C(OC3C(O)C(O)OC(C(O)CO)C3OC3OC(CO)C(O)C(O)C3O)OC(C(O)CO)C(O)C2O)C(O)C(O)C1O	12150.1	Standard polar	33892256
Core oligosaccharide,1TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(OC2C(OC3C(O)C(O)OC(C(O)CO)C3OC3OC(CO)C(O)C(O)C3O)OC(C(O)CO)C(O)C2O)OC(C(O)CO)C(O)C1O	6368.2	Semi standard non polar	33892256
Core oligosaccharide,1TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(OC2C(OC3C(O)C(O)OC(C(O)CO)C3OC3OC(CO)C(O)C(O)C3O)OC(C(O)CO)C(O)C2O)OC(C(O)CO)C(O)C1O	5451.4	Standard non polar	33892256
Core oligosaccharide,1TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(OC2C(OC3C(O)C(O)OC(C(O)CO)C3OC3OC(CO)C(O)C(O)C3O)OC(C(O)CO)C(O)C2O)OC(C(O)CO)C(O)C1O	12010.9	Standard polar	33892256
Core oligosaccharide,1TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(O)C(OC2C(OC3C(O)C(O)OC(C(O)CO)C3OC3OC(CO)C(O)C(O)C3O)OC(C(O)CO)C(O)C2O)OC(C(O)CO)C1O	6361.5	Semi standard non polar	33892256
Core oligosaccharide,1TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(O)C(OC2C(OC3C(O)C(O)OC(C(O)CO)C3OC3OC(CO)C(O)C(O)C3O)OC(C(O)CO)C(O)C2O)OC(C(O)CO)C1O	5429.9	Standard non polar	33892256
Core oligosaccharide,1TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(O)C(OC2C(OC3C(O)C(O)OC(C(O)CO)C3OC3OC(CO)C(O)C(O)C3O)OC(C(O)CO)C(O)C2O)OC(C(O)CO)C1O	11939.3	Standard polar	33892256
Core oligosaccharide,1TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(OC2C(OC3C(O)C(O)OC(C(O)CO)C3OC3OC(CO)C(O)C(O)C3O)OC(C(O)CO)C(O)C2O)OC1C(O)CO	6367.6	Semi standard non polar	33892256
Core oligosaccharide,1TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(OC2C(OC3C(O)C(O)OC(C(O)CO)C3OC3OC(CO)C(O)C(O)C3O)OC(C(O)CO)C(O)C2O)OC1C(O)CO	5429.7	Standard non polar	33892256
Core oligosaccharide,1TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(OC2C(OC3C(O)C(O)OC(C(O)CO)C3OC3OC(CO)C(O)C(O)C3O)OC(C(O)CO)C(O)C2O)OC1C(O)CO	12003.1	Standard polar	33892256
Core oligosaccharide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CO)C1OC(OC2C(OC3C(O)C(O)OC(C(O)CO)C3OC3OC(CO)C(O)C(O)C3O)OC(C(O)CO)C(O)C2O)C(O)C(O)C1O	6359.7	Semi standard non polar	33892256
Core oligosaccharide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CO)C1OC(OC2C(OC3C(O)C(O)OC(C(O)CO)C3OC3OC(CO)C(O)C(O)C3O)OC(C(O)CO)C(O)C2O)C(O)C(O)C1O	5465.0	Standard non polar	33892256
Core oligosaccharide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CO)C1OC(OC2C(OC3C(O)C(O)OC(C(O)CO)C3OC3OC(CO)C(O)C(O)C3O)OC(C(O)CO)C(O)C2O)C(O)C(O)C1O	12091.4	Standard polar	33892256
Core oligosaccharide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)OC(C(O)CO)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(C(O)CO)C(O)C(O)C1OC1OC(C(O)CO)C(O)C(O)C1O	6360.3	Semi standard non polar	33892256
Core oligosaccharide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)OC(C(O)CO)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(C(O)CO)C(O)C(O)C1OC1OC(C(O)CO)C(O)C(O)C1O	5432.3	Standard non polar	33892256
Core oligosaccharide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)OC(C(O)CO)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(C(O)CO)C(O)C(O)C1OC1OC(C(O)CO)C(O)C(O)C1O	11962.7	Standard polar	33892256
Core oligosaccharide,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(CO)C1OC(O)C(O)C(OC2OC(C(O)CO)C(O)C(O)C2OC2OC(C(O)CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O	6361.1	Semi standard non polar	33892256
Core oligosaccharide,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(CO)C1OC(O)C(O)C(OC2OC(C(O)CO)C(O)C(O)C2OC2OC(C(O)CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O	5463.2	Standard non polar	33892256
Core oligosaccharide,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(CO)C1OC(O)C(O)C(OC2OC(C(O)CO)C(O)C(O)C2OC2OC(C(O)CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O	12084.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Core oligosaccharide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Core oligosaccharide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Core oligosaccharide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Core oligosaccharide GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Core oligosaccharide GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Core oligosaccharide GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Core oligosaccharide GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Core oligosaccharide GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Core oligosaccharide GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Core oligosaccharide GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Core oligosaccharide GC-MS (TMS_1_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Core oligosaccharide GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Core oligosaccharide GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Core oligosaccharide GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Core oligosaccharide GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Core oligosaccharide GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Core oligosaccharide GC-MS (TBDMS_1_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Core oligosaccharide GC-MS (TBDMS_1_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Core oligosaccharide GC-MS (TBDMS_1_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Core oligosaccharide GC-MS (TBDMS_1_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Core oligosaccharide GC-MS (TBDMS_1_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Core oligosaccharide 10V, Positive-QTOF	splash10-0a4s-0000040900-072873f663145fb1220a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Core oligosaccharide 20V, Positive-QTOF	splash10-0kds-2601293400-62329ca0a2d66fd146cb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Core oligosaccharide 40V, Positive-QTOF	splash10-0a59-9100008000-20ff280776c294bb4a3a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Core oligosaccharide 10V, Negative-QTOF	splash10-0a4i-5000001900-a17adc2282d2cf6765db	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Core oligosaccharide 20V, Negative-QTOF	splash10-0pb9-7100019500-efc29db205284b34f110	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Core oligosaccharide 40V, Negative-QTOF	splash10-052f-9112222000-bf95e8c15570d46ba724	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Core oligosaccharide

METLIN ID

Not Available

PubChem Compound

75115011

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Enzymes

Enzyme Details

1. GDP-Man:Man(3)GlcNAc(2)-PP-Dol alpha-1,2-mannosyltransferase

General function:: Not Available
Specific function:: Mannosyltransferase involved in the last steps of the synthesis of Man5GlcNAc(2)-PP-dolichol core oligosaccharide on the cytoplasmic face of the endoplasmic reticulum. Catalyzes the addition of the 4th and 5th mannose residues to the dolichol-linked oligosaccharide chain.
Gene Name:: ALG11
Uniprot ID:: Q2TAA5
Molecular weight:: 55650.595

Enzyme Details

2. GDP-Man:Man(3)GlcNAc(2)-PP-Dol alpha-1,2-mannosyltransferase

General function:: Not Available
Specific function:: Required for N-linked oligosaccharide assembly. Has a role in the last step of the synthesis of the Man(5)GlcNAc(2)-PP-dolichol core oligosaccharide on the cytoplasmic face of the endoplasmic reticulum.
Gene Name:: ALG11
Uniprot ID:: P53954
Molecular weight:: 63142.705

Enzyme Details

3. GDP-Man:Man(3)GlcNAc(2)-PP-Dol alpha-1,2-mannosyltransferase

General function:: Not Available
Specific function:: Mannosyltransferase involved in the last steps of the synthesis of Man5GlcNAc(2)-PP-dolichol core oligosaccharide on the cytoplasmic face of the endoplasmic reticulum. Catalyzes the addition of the 4th and 5th mannose residues to the dolichol-linked oligosaccharide chain (By similarity).
Gene Name:: ALG11
Uniprot ID:: Q5R7Z6
Molecular weight:: 55684.615

Showing metabocard for Core oligosaccharide (HMDB0250452)

MOL for HMDB0250452 (Core oligosaccharide)

3D MOL for HMDB0250452 (Core oligosaccharide)

3D SDF for HMDB0250452 (Core oligosaccharide)

3D-SDF for HMDB0250452 (Core oligosaccharide)

PDB for HMDB0250452 (Core oligosaccharide)

3D PDB for HMDB0250452 (Core oligosaccharide)

SMILES for HMDB0250452 (Core oligosaccharide)

INCHI for HMDB0250452 (Core oligosaccharide)

Structure for HMDB0250452 (Core oligosaccharide)

3D Structure for HMDB0250452 (Core oligosaccharide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes