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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:47:52 UTC

Update Date

2021-09-26 22:57:35 UTC

HMDB ID

HMDB0247726

Secondary Accession Numbers

None

Metabolite Identification

Common Name

a-Trisaccharide

Description

a-Trisaccharide belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group. Based on a literature review a significant number of articles have been published on a-Trisaccharide. This compound has been identified in human blood as reported by (PMID: 31557052 ). A-trisaccharide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically a-Trisaccharide 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

  Mrv1652309112102482D          

 36 37  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    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  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 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
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 22 29  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
  5 34  1  0  0  0  0
  4 35  1  0  0  0  0
  3 36  1  0  0  0  0
M  END

HMDB0247726
     RDKit          3D
a-Trisaccharide
 71 72  0  0  0  0  0  0  0  0999 V2000
   -5.1013   -1.3668    1.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3935   -1.1699    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6734   -1.9326   -0.7278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208   -0.1442    0.0954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111    0.0734   -1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091    0.1090   -0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7346   -1.1795   -1.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0834   -1.6801   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3615   -1.8697   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5472   -2.7150   -1.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3026   -3.9013   -1.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150   -0.5694   -0.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8487   -0.1701    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152    0.9539    0.8667 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    2.1488    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3469    3.2658    1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3531    2.3257    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8798    3.0882    1.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119    0.9612    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9993    0.5254    1.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360    0.0425   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8095   -1.1795   -0.7581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086   -2.8475    0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9406   -3.8933   -0.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215   -3.3323    1.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045   -2.2485    2.7290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3350   -4.2776    2.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578   -5.4044    1.7472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6256    1.0029   -1.8773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8269    2.2978   -1.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7903    3.3011   -2.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9883    4.5894   -2.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305    2.4341   -0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6636    3.7560   -0.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1096    1.4890   -1.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4627    1.7160   -1.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2146   -1.4154    1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8763   -0.5387    2.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8482   -2.3714    1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2071    0.4715    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0292   -0.6718   -1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941    0.5220    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350   -0.8461    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9890   -2.1754    0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426   -2.2637   -2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0805   -0.9682    0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081    2.2489   -0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009    3.2188    2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2637    3.0899    1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123    4.2661    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    2.8932   -0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461    2.9859    1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0327    1.0188   -0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0196    1.3128    2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    0.4722   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6864   -1.5293   -1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8678   -2.4963    0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7766   -3.8190   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6296   -3.8551    1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316   -1.7074    2.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3048   -3.7777    2.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9571   -4.5866    3.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4181   -6.2571    2.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0922    2.5904   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6120    3.0805   -3.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907    4.7976   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2281    2.1430    0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4687    3.8596   -0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9176    1.6270   -2.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0167    1.2851   -2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  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  2  0
  9 12  1  0
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 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  8 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
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 27 28  1  0
  6 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35  5  1  0
 21 13  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 13 46  1  0
 15 47  1  0
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 16 50  1  0
 17 51  1  0
 18 52  1  0
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 23 57  1  0
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 25 59  1  0
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 30 64  1  0
 31 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 35 70  1  0
 36 71  1  0
M  END

  Mrv1652309112102482D          

 36 37  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
  5 34  1  0  0  0  0
  4 35  1  0  0  0  0
  3 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247726

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC(C=O)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C(O)C(O)CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H35NO15/c1-6-12(27)16(31)17(32)20(33-6)35-10(5-24)18(13(28)8(26)3-22)36-19-11(21-7(2)25)15(30)14(29)9(4-23)34-19/h5-6,8-20,22-23,26-32H,3-4H2,1-2H3,(H,21,25)

> <INCHI_KEY>
FLZWAAFMRTZQGV-UHFFFAOYSA-N

> <FORMULA>
C20H35NO15

> <MOLECULAR_WEIGHT>
529.492

> <EXACT_MASS>
529.200669431

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
50.724183205750094

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-6.351157081333333

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.263423408439765

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.768193926329824

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5178950852023485

> <JCHEM_POLAR_SURFACE_AREA>
265.15999999999997

> <JCHEM_REFRACTIVITY>
111.72979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247726
     RDKit          3D
a-Trisaccharide
 71 72  0  0  0  0  0  0  0  0999 V2000
   -5.1013   -1.3668    1.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3935   -1.1699    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6734   -1.9326   -0.7278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208   -0.1442    0.0954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111    0.0734   -1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091    0.1090   -0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7346   -1.1795   -1.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0834   -1.6801   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3615   -1.8697   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5472   -2.7150   -1.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3026   -3.9013   -1.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150   -0.5694   -0.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8487   -0.1701    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152    0.9539    0.8667 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    2.1488    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3469    3.2658    1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3531    2.3257    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8798    3.0882    1.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119    0.9612    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9993    0.5254    1.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360    0.0425   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8095   -1.1795   -0.7581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086   -2.8475    0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9406   -3.8933   -0.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215   -3.3323    1.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045   -2.2485    2.7290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3350   -4.2776    2.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578   -5.4044    1.7472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6256    1.0029   -1.8773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8269    2.2978   -1.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7903    3.3011   -2.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9883    4.5894   -2.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305    2.4341   -0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6636    3.7560   -0.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1096    1.4890   -1.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4627    1.7160   -1.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2146   -1.4154    1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8763   -0.5387    2.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8482   -2.3714    1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2071    0.4715    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0292   -0.6718   -1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941    0.5220    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350   -0.8461    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9890   -2.1754    0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426   -2.2637   -2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0805   -0.9682    0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081    2.2489   -0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009    3.2188    2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2637    3.0899    1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123    4.2661    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    2.8932   -0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461    2.9859    1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0327    1.0188   -0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0196    1.3128    2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    0.4722   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6864   -1.5293   -1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8678   -2.4963    0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7766   -3.8190   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6296   -3.8551    1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316   -1.7074    2.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3048   -3.7777    2.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9571   -4.5866    3.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4181   -6.2571    2.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0922    2.5904   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561    3.1976   -3.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6120    3.0805   -3.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907    4.7976   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2281    2.1430    0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4687    3.8596   -0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9176    1.6270   -2.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0167    1.2851   -2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  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  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  8 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  6 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35  5  1  0
 21 13  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 13 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 30 64  1  0
 31 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 35 70  1  0
 36 71  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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0       5.335  -7.700   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   36                                                  
CONECT    4    3    5   35                                                  
CONECT    5    4    6   34                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   19                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14                                                            
CONECT   18   13                                                            
CONECT   19   12   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   30                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   23                                                            
CONECT   29   22                                                            
CONECT   30   21   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34    5                                                            
CONECT   35    4                                                            
CONECT   36    3                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   74    0
END

COMPND    HMDB0247726
HETATM    1  C1  UNL     1      -5.101  -1.367   1.522  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.393  -1.170   0.237  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.673  -1.933  -0.728  1.00  0.00           O  
HETATM    4  N1  UNL     1      -3.421  -0.144   0.095  1.00  0.00           N  
HETATM    5  C3  UNL     1      -2.711   0.073  -1.150  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.209   0.109  -0.977  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.735  -1.179  -1.134  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.083  -1.680  -0.012  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.361  -1.870  -0.376  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.547  -2.715  -1.569  1.00  0.00           C  
HETATM   11  O3  UNL     1       1.303  -3.901  -1.659  1.00  0.00           O  
HETATM   12  O4  UNL     1       1.815  -0.569  -0.719  1.00  0.00           O  
HETATM   13  C8  UNL     1       2.849  -0.170   0.115  1.00  0.00           C  
HETATM   14  O5  UNL     1       2.515   0.954   0.867  1.00  0.00           O  
HETATM   15  C9  UNL     1       2.872   2.149   0.253  1.00  0.00           C  
HETATM   16  C10 UNL     1       2.347   3.266   1.140  1.00  0.00           C  
HETATM   17  C11 UNL     1       4.353   2.326   0.135  1.00  0.00           C  
HETATM   18  O6  UNL     1       4.880   3.088   1.185  1.00  0.00           O  
HETATM   19  C12 UNL     1       5.012   0.961   0.151  1.00  0.00           C  
HETATM   20  O7  UNL     1       4.999   0.525   1.483  1.00  0.00           O  
HETATM   21  C13 UNL     1       4.136   0.043  -0.666  1.00  0.00           C  
HETATM   22  O8  UNL     1       4.810  -1.180  -0.758  1.00  0.00           O  
HETATM   23  C14 UNL     1      -0.809  -2.848   0.519  1.00  0.00           C  
HETATM   24  O9  UNL     1      -0.941  -3.893  -0.384  1.00  0.00           O  
HETATM   25  C15 UNL     1      -0.322  -3.332   1.861  1.00  0.00           C  
HETATM   26  O10 UNL     1      -0.205  -2.248   2.729  1.00  0.00           O  
HETATM   27  C16 UNL     1      -1.335  -4.278   2.495  1.00  0.00           C  
HETATM   28  O11 UNL     1      -1.558  -5.404   1.747  1.00  0.00           O  
HETATM   29  O12 UNL     1      -0.626   1.003  -1.877  1.00  0.00           O  
HETATM   30  C17 UNL     1      -0.827   2.298  -1.406  1.00  0.00           C  
HETATM   31  C18 UNL     1      -0.790   3.301  -2.568  1.00  0.00           C  
HETATM   32  O13 UNL     1      -0.988   4.589  -2.111  1.00  0.00           O  
HETATM   33  C19 UNL     1      -2.230   2.434  -0.802  1.00  0.00           C  
HETATM   34  O14 UNL     1      -2.664   3.756  -0.907  1.00  0.00           O  
HETATM   35  C20 UNL     1      -3.110   1.489  -1.595  1.00  0.00           C  
HETATM   36  O15 UNL     1      -4.463   1.716  -1.333  1.00  0.00           O  
HETATM   37  H1  UNL     1      -6.215  -1.415   1.356  1.00  0.00           H  
HETATM   38  H2  UNL     1      -4.876  -0.539   2.219  1.00  0.00           H  
HETATM   39  H3  UNL     1      -4.848  -2.371   1.970  1.00  0.00           H  
HETATM   40  H4  UNL     1      -3.207   0.472   0.905  1.00  0.00           H  
HETATM   41  H5  UNL     1      -3.029  -0.672  -1.914  1.00  0.00           H  
HETATM   42  H6  UNL     1      -0.994   0.522   0.029  1.00  0.00           H  
HETATM   43  H7  UNL     1      -0.135  -0.846   0.749  1.00  0.00           H  
HETATM   44  H8  UNL     1       1.989  -2.175   0.477  1.00  0.00           H  
HETATM   45  H9  UNL     1       1.943  -2.264  -2.483  1.00  0.00           H  
HETATM   46  H10 UNL     1       3.080  -0.968   0.859  1.00  0.00           H  
HETATM   47  H11 UNL     1       2.408   2.249  -0.732  1.00  0.00           H  
HETATM   48  H12 UNL     1       2.801   3.219   2.155  1.00  0.00           H  
HETATM   49  H13 UNL     1       1.264   3.090   1.280  1.00  0.00           H  
HETATM   50  H14 UNL     1       2.512   4.266   0.694  1.00  0.00           H  
HETATM   51  H15 UNL     1       4.564   2.893  -0.794  1.00  0.00           H  
HETATM   52  H16 UNL     1       5.846   2.986   1.258  1.00  0.00           H  
HETATM   53  H17 UNL     1       6.033   1.019  -0.228  1.00  0.00           H  
HETATM   54  H18 UNL     1       5.020   1.313   2.089  1.00  0.00           H  
HETATM   55  H19 UNL     1       3.949   0.472  -1.664  1.00  0.00           H  
HETATM   56  H20 UNL     1       4.686  -1.529  -1.666  1.00  0.00           H  
HETATM   57  H21 UNL     1      -1.868  -2.496   0.708  1.00  0.00           H  
HETATM   58  H22 UNL     1      -1.777  -3.819  -0.938  1.00  0.00           H  
HETATM   59  H23 UNL     1       0.630  -3.855   1.839  1.00  0.00           H  
HETATM   60  H24 UNL     1      -1.032  -1.707   2.766  1.00  0.00           H  
HETATM   61  H25 UNL     1      -2.305  -3.778   2.671  1.00  0.00           H  
HETATM   62  H26 UNL     1      -0.957  -4.587   3.491  1.00  0.00           H  
HETATM   63  H27 UNL     1      -1.418  -6.257   2.216  1.00  0.00           H  
HETATM   64  H28 UNL     1      -0.092   2.590  -0.636  1.00  0.00           H  
HETATM   65  H29 UNL     1       0.156   3.198  -3.139  1.00  0.00           H  
HETATM   66  H30 UNL     1      -1.612   3.081  -3.280  1.00  0.00           H  
HETATM   67  H31 UNL     1      -0.491   4.798  -1.288  1.00  0.00           H  
HETATM   68  H32 UNL     1      -2.228   2.143   0.268  1.00  0.00           H  
HETATM   69  H33 UNL     1      -3.469   3.860  -0.343  1.00  0.00           H  
HETATM   70  H34 UNL     1      -2.918   1.627  -2.678  1.00  0.00           H  
HETATM   71  H35 UNL     1      -5.017   1.285  -2.020  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    3    4
CONECT    4    5   40
CONECT    5    6   35   41
CONECT    6    7   29   42
CONECT    7    8
CONECT    8    9   23   43
CONECT    9   10   12   44
CONECT   10   11   11   45
CONECT   12   13
CONECT   13   14   21   46
CONECT   14   15
CONECT   15   16   17   47
CONECT   16   48   49   50
CONECT   17   18   19   51
CONECT   18   52
CONECT   19   20   21   53
CONECT   20   54
CONECT   21   22   55
CONECT   22   56
CONECT   23   24   25   57
CONECT   24   58
CONECT   25   26   27   59
CONECT   26   60
CONECT   27   28   61   62
CONECT   28   63
CONECT   29   30
CONECT   30   31   33   64
CONECT   31   32   65   66
CONECT   32   67
CONECT   33   34   35   68
CONECT   34   69
CONECT   35   36   70
CONECT   36   71
END

HMDB0247726
     RDKit          3D
a-Trisaccharide
 71 72  0  0  0  0  0  0  0  0999 V2000
   -5.1013   -1.3668    1.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3935   -1.1699    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6734   -1.9326   -0.7278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208   -0.1442    0.0954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111    0.0734   -1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091    0.1090   -0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7346   -1.1795   -1.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0834   -1.6801   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3615   -1.8697   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5472   -2.7150   -1.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3026   -3.9013   -1.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150   -0.5694   -0.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8487   -0.1701    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152    0.9539    0.8667 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    2.1488    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3469    3.2658    1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3531    2.3257    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8798    3.0882    1.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119    0.9612    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9993    0.5254    1.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360    0.0425   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8095   -1.1795   -0.7581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086   -2.8475    0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9406   -3.8933   -0.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215   -3.3323    1.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045   -2.2485    2.7290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3350   -4.2776    2.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578   -5.4044    1.7472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6256    1.0029   -1.8773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8269    2.2978   -1.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7903    3.3011   -2.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9883    4.5894   -2.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305    2.4341   -0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6636    3.7560   -0.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1096    1.4890   -1.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4627    1.7160   -1.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2146   -1.4154    1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8763   -0.5387    2.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8482   -2.3714    1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2071    0.4715    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0292   -0.6718   -1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941    0.5220    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350   -0.8461    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9890   -2.1754    0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426   -2.2637   -2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0805   -0.9682    0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081    2.2489   -0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009    3.2188    2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2637    3.0899    1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123    4.2661    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    2.8932   -0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461    2.9859    1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0327    1.0188   -0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0196    1.3128    2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    0.4722   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6864   -1.5293   -1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8678   -2.4963    0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7766   -3.8190   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6296   -3.8551    1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316   -1.7074    2.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3048   -3.7777    2.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9571   -4.5866    3.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4181   -6.2571    2.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0922    2.5904   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561    3.1976   -3.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6120    3.0805   -3.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907    4.7976   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2281    2.1430    0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4687    3.8596   -0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9176    1.6270   -2.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0167    1.2851   -2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  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  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  8 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  6 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35  5  1  0
 21 13  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 13 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 30 64  1  0
 31 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 35 70  1  0
 36 71  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-[4,5-Dihydroxy-6-(hydroxymethyl)-2-({4,5,6-trihydroxy-1-oxo-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]hexan-3-yl}oxy)oxan-3-yl]ethanimidate	HMDB

Chemical Formula

C₂₀H₃₅NO₁₅

Average Molecular Weight

529.492

Monoisotopic Molecular Weight

529.200669431

IUPAC Name

N-[4,5-dihydroxy-6-(hydroxymethyl)-2-({4,5,6-trihydroxy-1-oxo-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]hexan-3-yl}oxy)oxan-3-yl]acetamide

Traditional Name

N-[4,5-dihydroxy-6-(hydroxymethyl)-2-({4,5,6-trihydroxy-1-oxo-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]hexan-3-yl}oxy)oxan-3-yl]acetamide

CAS Registry Number

Not Available

SMILES

CC1OC(OC(C=O)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C(O)C(O)CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C20H35NO15/c1-6-12(27)16(31)17(32)20(33-6)35-10(5-24)18(13(28)8(26)3-22)36-19-11(21-7(2)25)15(30)14(29)9(4-23)34-19/h5-6,8-20,22-23,26-32H,3-4H2,1-2H3,(H,21,25)

InChI Key

FLZWAAFMRTZQGV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-acyl-alpha-hexosamines

Alternative Parents

Substituents

Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
N-acyl-alpha-hexosamine
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty acyl
Oxane
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Alcohol
Organopnictogen compound
Carbonyl group
Aldehyde
Primary alcohol
Organic nitrogen compound
Organonitrogen compound
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	-2.3	ALOGPS
logP	-6.4	ChemAxon
logS	-0.64	ALOGPS
pKa (Strongest Acidic)	11.77	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	265.16 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	111.73 m³·mol⁻¹	ChemAxon
Polarizability	50.72 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	209.987	30932474
DeepCCS	[M-H]-	207.629	30932474
DeepCCS	[M-2H]-	240.514	30932474
DeepCCS	[M+Na]+	216.434	30932474
AllCCS	[M+H]+	216.8	32859911
AllCCS	[M+H-H2O]+	215.4	32859911
AllCCS	[M+NH4]+	218.2	32859911
AllCCS	[M+Na]+	218.5	32859911
AllCCS	[M-H]-	216.7	32859911
AllCCS	[M+Na-2H]-	217.2	32859911
AllCCS	[M+HCOO]-	218.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
a-Trisaccharide	CC1OC(OC(C=O)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C(O)C(O)CO)C(O)C(O)C1O	4167.0	Standard polar	33892256
a-Trisaccharide	CC1OC(OC(C=O)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C(O)C(O)CO)C(O)C(O)C1O	3902.0	Standard non polar	33892256
a-Trisaccharide	CC1OC(OC(C=O)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C(O)C(O)CO)C(O)C(O)C1O	4358.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
a-Trisaccharide,2TMS,isomer #5	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O)C(O)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	4254.6	Semi standard non polar	33892256
a-Trisaccharide,2TMS,isomer #5	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O)C(O)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	3703.4	Standard non polar	33892256
a-Trisaccharide,2TMS,isomer #5	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O)C(O)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	6993.0	Standard polar	33892256
a-Trisaccharide,3TMS,isomer #12	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	4116.4	Semi standard non polar	33892256
a-Trisaccharide,3TMS,isomer #12	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	3753.0	Standard non polar	33892256
a-Trisaccharide,3TMS,isomer #12	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	6296.5	Standard polar	33892256
a-Trisaccharide,3TMS,isomer #31	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O)C(O)C2O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	4136.1	Semi standard non polar	33892256
a-Trisaccharide,3TMS,isomer #31	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O)C(O)C2O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	3784.6	Standard non polar	33892256
a-Trisaccharide,3TMS,isomer #31	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O)C(O)C2O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	6434.7	Standard polar	33892256
a-Trisaccharide,3TMS,isomer #33	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O)C(O)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4123.7	Semi standard non polar	33892256
a-Trisaccharide,3TMS,isomer #33	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O)C(O)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3759.9	Standard non polar	33892256
a-Trisaccharide,3TMS,isomer #33	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O)C(O)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	6243.9	Standard polar	33892256
a-Trisaccharide,3TMS,isomer #34	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	4093.6	Semi standard non polar	33892256
a-Trisaccharide,3TMS,isomer #34	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	3847.4	Standard non polar	33892256
a-Trisaccharide,3TMS,isomer #34	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	6597.7	Standard polar	33892256
a-Trisaccharide,3TMS,isomer #35	CC(=O)N(C1C(OC(C(C=O)OC2OC(C)C(O)C(O)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	4174.1	Semi standard non polar	33892256
a-Trisaccharide,3TMS,isomer #35	CC(=O)N(C1C(OC(C(C=O)OC2OC(C)C(O)C(O)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	3785.5	Standard non polar	33892256
a-Trisaccharide,3TMS,isomer #35	CC(=O)N(C1C(OC(C(C=O)OC2OC(C)C(O)C(O)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	6386.9	Standard polar	33892256
a-Trisaccharide,3TMS,isomer #4	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	4165.3	Semi standard non polar	33892256
a-Trisaccharide,3TMS,isomer #4	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	3743.7	Standard non polar	33892256
a-Trisaccharide,3TMS,isomer #4	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	6306.8	Standard polar	33892256
a-Trisaccharide,4TMS,isomer #102	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O)C(O)C2O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3938.6	Semi standard non polar	33892256
a-Trisaccharide,4TMS,isomer #102	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O)C(O)C2O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3819.7	Standard non polar	33892256
a-Trisaccharide,4TMS,isomer #102	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O)C(O)C2O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5839.8	Standard polar	33892256
a-Trisaccharide,4TMS,isomer #103	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	3917.2	Semi standard non polar	33892256
a-Trisaccharide,4TMS,isomer #103	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	3882.4	Standard non polar	33892256
a-Trisaccharide,4TMS,isomer #103	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	6168.2	Standard polar	33892256
a-Trisaccharide,4TMS,isomer #104	CC(=O)N(C1C(OC(C(C=O)OC2OC(C)C(O)C(O)C2O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	4028.3	Semi standard non polar	33892256
a-Trisaccharide,4TMS,isomer #104	CC(=O)N(C1C(OC(C(C=O)OC2OC(C)C(O)C(O)C2O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	3852.1	Standard non polar	33892256
a-Trisaccharide,4TMS,isomer #104	CC(=O)N(C1C(OC(C(C=O)OC2OC(C)C(O)C(O)C2O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	5966.5	Standard polar	33892256
a-Trisaccharide,4TMS,isomer #108	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3926.6	Semi standard non polar	33892256
a-Trisaccharide,4TMS,isomer #108	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3853.2	Standard non polar	33892256
a-Trisaccharide,4TMS,isomer #108	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	6002.8	Standard polar	33892256
a-Trisaccharide,4TMS,isomer #109	CC(=O)N(C1C(OC(C(C=O)OC2OC(C)C(O)C(O)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	4025.9	Semi standard non polar	33892256
a-Trisaccharide,4TMS,isomer #109	CC(=O)N(C1C(OC(C(C=O)OC2OC(C)C(O)C(O)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3800.2	Standard non polar	33892256
a-Trisaccharide,4TMS,isomer #109	CC(=O)N(C1C(OC(C(C=O)OC2OC(C)C(O)C(O)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	5820.2	Standard polar	33892256
a-Trisaccharide,4TMS,isomer #110	CC(=O)N(C1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	4012.8	Semi standard non polar	33892256
a-Trisaccharide,4TMS,isomer #110	CC(=O)N(C1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	3916.1	Standard non polar	33892256
a-Trisaccharide,4TMS,isomer #110	CC(=O)N(C1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	6127.0	Standard polar	33892256
a-Trisaccharide,4TMS,isomer #22	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	3974.0	Semi standard non polar	33892256
a-Trisaccharide,4TMS,isomer #22	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	3800.0	Standard non polar	33892256
a-Trisaccharide,4TMS,isomer #22	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	5885.7	Standard polar	33892256
a-Trisaccharide,4TMS,isomer #24	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3972.0	Semi standard non polar	33892256
a-Trisaccharide,4TMS,isomer #24	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3785.4	Standard non polar	33892256
a-Trisaccharide,4TMS,isomer #24	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5733.5	Standard polar	33892256
a-Trisaccharide,4TMS,isomer #25	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	3950.5	Semi standard non polar	33892256
a-Trisaccharide,4TMS,isomer #25	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	3838.6	Standard non polar	33892256
a-Trisaccharide,4TMS,isomer #25	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	6057.5	Standard polar	33892256
a-Trisaccharide,4TMS,isomer #26	CC(=O)N(C1C(OC(C(C=O)OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	4059.7	Semi standard non polar	33892256
a-Trisaccharide,4TMS,isomer #26	CC(=O)N(C1C(OC(C(C=O)OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	3807.8	Standard non polar	33892256
a-Trisaccharide,4TMS,isomer #26	CC(=O)N(C1C(OC(C(C=O)OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	5859.9	Standard polar	33892256
a-Trisaccharide,4TMS,isomer #48	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)CO)OC(CO[Si](C)(C)C)C(O)C1O	3908.1	Semi standard non polar	33892256
a-Trisaccharide,4TMS,isomer #48	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)CO)OC(CO[Si](C)(C)C)C(O)C1O	3844.9	Standard non polar	33892256
a-Trisaccharide,4TMS,isomer #48	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)CO)OC(CO[Si](C)(C)C)C(O)C1O	6058.1	Standard polar	33892256
a-Trisaccharide,4TMS,isomer #50	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	3898.9	Semi standard non polar	33892256
a-Trisaccharide,4TMS,isomer #50	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	3807.3	Standard non polar	33892256
a-Trisaccharide,4TMS,isomer #50	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	5893.8	Standard polar	33892256
a-Trisaccharide,4TMS,isomer #52	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3904.6	Semi standard non polar	33892256
a-Trisaccharide,4TMS,isomer #52	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3789.9	Standard non polar	33892256
a-Trisaccharide,4TMS,isomer #52	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5745.0	Standard polar	33892256
a-Trisaccharide,4TMS,isomer #53	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	3905.2	Semi standard non polar	33892256
a-Trisaccharide,4TMS,isomer #53	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	3847.2	Standard non polar	33892256
a-Trisaccharide,4TMS,isomer #53	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	6052.4	Standard polar	33892256
a-Trisaccharide,4TMS,isomer #54	CC(=O)N(C1C(OC(C(C=O)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	4021.0	Semi standard non polar	33892256
a-Trisaccharide,4TMS,isomer #54	CC(=O)N(C1C(OC(C(C=O)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	3811.7	Standard non polar	33892256
a-Trisaccharide,4TMS,isomer #54	CC(=O)N(C1C(OC(C(C=O)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	5859.3	Standard polar	33892256
a-Trisaccharide,4TMS,isomer #89	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	3946.1	Semi standard non polar	33892256
a-Trisaccharide,4TMS,isomer #89	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	3881.5	Standard non polar	33892256
a-Trisaccharide,4TMS,isomer #89	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	6135.0	Standard polar	33892256
a-Trisaccharide,4TMS,isomer #93	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	3917.3	Semi standard non polar	33892256
a-Trisaccharide,4TMS,isomer #93	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	3883.6	Standard non polar	33892256
a-Trisaccharide,4TMS,isomer #93	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	6136.0	Standard polar	33892256
a-Trisaccharide,5TMS,isomer #109	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	3815.6	Semi standard non polar	33892256
a-Trisaccharide,5TMS,isomer #109	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	3875.5	Standard non polar	33892256
a-Trisaccharide,5TMS,isomer #109	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	5725.0	Standard polar	33892256
a-Trisaccharide,5TMS,isomer #113	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	3789.0	Semi standard non polar	33892256
a-Trisaccharide,5TMS,isomer #113	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	3879.0	Standard non polar	33892256
a-Trisaccharide,5TMS,isomer #113	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	5724.3	Standard polar	33892256
a-Trisaccharide,5TMS,isomer #118	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)CO)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3810.8	Semi standard non polar	33892256
a-Trisaccharide,5TMS,isomer #118	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)CO)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3854.1	Standard non polar	33892256
a-Trisaccharide,5TMS,isomer #118	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)CO)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5622.7	Standard polar	33892256
a-Trisaccharide,5TMS,isomer #120	CC(=O)N(C1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)CO)OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	3926.5	Semi standard non polar	33892256
a-Trisaccharide,5TMS,isomer #120	CC(=O)N(C1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)CO)OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	3912.9	Standard non polar	33892256
a-Trisaccharide,5TMS,isomer #120	CC(=O)N(C1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)CO)OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	5726.7	Standard polar	33892256
a-Trisaccharide,5TMS,isomer #122	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3759.3	Semi standard non polar	33892256
a-Trisaccharide,5TMS,isomer #122	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3828.4	Standard non polar	33892256
a-Trisaccharide,5TMS,isomer #122	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5461.0	Standard polar	33892256
a-Trisaccharide,5TMS,isomer #123	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	3793.5	Semi standard non polar	33892256
a-Trisaccharide,5TMS,isomer #123	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	3879.4	Standard non polar	33892256
a-Trisaccharide,5TMS,isomer #123	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	5749.2	Standard polar	33892256
a-Trisaccharide,5TMS,isomer #124	CC(=O)N(C1C(OC(C(C=O)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	3899.8	Semi standard non polar	33892256
a-Trisaccharide,5TMS,isomer #124	CC(=O)N(C1C(OC(C(C=O)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	3866.3	Standard non polar	33892256
a-Trisaccharide,5TMS,isomer #124	CC(=O)N(C1C(OC(C(C=O)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	5579.4	Standard polar	33892256
a-Trisaccharide,5TMS,isomer #128	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3805.9	Semi standard non polar	33892256
a-Trisaccharide,5TMS,isomer #128	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3857.7	Standard non polar	33892256
a-Trisaccharide,5TMS,isomer #128	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5617.2	Standard polar	33892256
a-Trisaccharide,5TMS,isomer #129	CC(=O)N(C1C(OC(C(C=O)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3901.2	Semi standard non polar	33892256
a-Trisaccharide,5TMS,isomer #129	CC(=O)N(C1C(OC(C(C=O)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3818.9	Standard non polar	33892256
a-Trisaccharide,5TMS,isomer #129	CC(=O)N(C1C(OC(C(C=O)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	5454.9	Standard polar	33892256
a-Trisaccharide,5TMS,isomer #130	CC(=O)N(C1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	3925.0	Semi standard non polar	33892256
a-Trisaccharide,5TMS,isomer #130	CC(=O)N(C1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	3914.4	Standard non polar	33892256
a-Trisaccharide,5TMS,isomer #130	CC(=O)N(C1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	5722.5	Standard polar	33892256
a-Trisaccharide,5TMS,isomer #17	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	3835.3	Semi standard non polar	33892256
a-Trisaccharide,5TMS,isomer #17	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	3837.2	Standard non polar	33892256
a-Trisaccharide,5TMS,isomer #17	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	5605.2	Standard polar	33892256
a-Trisaccharide,5TMS,isomer #178	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	3857.4	Semi standard non polar	33892256
a-Trisaccharide,5TMS,isomer #178	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	3910.8	Standard non polar	33892256
a-Trisaccharide,5TMS,isomer #178	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	5804.2	Standard polar	33892256
a-Trisaccharide,5TMS,isomer #183	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3849.0	Semi standard non polar	33892256
a-Trisaccharide,5TMS,isomer #183	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3883.8	Standard non polar	33892256
a-Trisaccharide,5TMS,isomer #183	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5672.8	Standard polar	33892256
a-Trisaccharide,5TMS,isomer #185	CC(=O)N(C1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	3959.0	Semi standard non polar	33892256
a-Trisaccharide,5TMS,isomer #185	CC(=O)N(C1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	3945.2	Standard non polar	33892256
a-Trisaccharide,5TMS,isomer #185	CC(=O)N(C1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	5783.7	Standard polar	33892256
a-Trisaccharide,5TMS,isomer #189	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3820.6	Semi standard non polar	33892256
a-Trisaccharide,5TMS,isomer #189	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3887.5	Standard non polar	33892256
a-Trisaccharide,5TMS,isomer #189	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5671.9	Standard polar	33892256
a-Trisaccharide,5TMS,isomer #191	CC(=O)N(C1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	3930.5	Semi standard non polar	33892256
a-Trisaccharide,5TMS,isomer #191	CC(=O)N(C1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	3949.3	Standard non polar	33892256
a-Trisaccharide,5TMS,isomer #191	CC(=O)N(C1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	5782.9	Standard polar	33892256
a-Trisaccharide,5TMS,isomer #199	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3827.4	Semi standard non polar	33892256
a-Trisaccharide,5TMS,isomer #199	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3887.4	Standard non polar	33892256
a-Trisaccharide,5TMS,isomer #199	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5696.6	Standard polar	33892256
a-Trisaccharide,5TMS,isomer #200	CC(=O)N(C1C(OC(C(C=O)OC2OC(C)C(O)C(O)C2O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3911.3	Semi standard non polar	33892256
a-Trisaccharide,5TMS,isomer #200	CC(=O)N(C1C(OC(C(C=O)OC2OC(C)C(O)C(O)C2O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3857.1	Standard non polar	33892256
a-Trisaccharide,5TMS,isomer #200	CC(=O)N(C1C(OC(C(C=O)OC2OC(C)C(O)C(O)C2O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	5533.2	Standard polar	33892256
a-Trisaccharide,5TMS,isomer #201	CC(=O)N(C1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	3936.9	Semi standard non polar	33892256
a-Trisaccharide,5TMS,isomer #201	CC(=O)N(C1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	3948.0	Standard non polar	33892256
a-Trisaccharide,5TMS,isomer #201	CC(=O)N(C1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	5810.9	Standard polar	33892256
a-Trisaccharide,5TMS,isomer #205	CC(=O)N(C1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3925.3	Semi standard non polar	33892256
a-Trisaccharide,5TMS,isomer #205	CC(=O)N(C1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3898.0	Standard non polar	33892256
a-Trisaccharide,5TMS,isomer #205	CC(=O)N(C1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	5683.9	Standard polar	33892256
a-Trisaccharide,5TMS,isomer #53	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	3876.8	Semi standard non polar	33892256
a-Trisaccharide,5TMS,isomer #53	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	3869.8	Standard non polar	33892256
a-Trisaccharide,5TMS,isomer #53	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	5714.9	Standard polar	33892256
a-Trisaccharide,5TMS,isomer #57	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	3846.4	Semi standard non polar	33892256
a-Trisaccharide,5TMS,isomer #57	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	3873.8	Standard non polar	33892256
a-Trisaccharide,5TMS,isomer #57	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	5714.3	Standard polar	33892256
a-Trisaccharide,5TMS,isomer #66	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3833.0	Semi standard non polar	33892256
a-Trisaccharide,5TMS,isomer #66	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3826.3	Standard non polar	33892256
a-Trisaccharide,5TMS,isomer #66	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5433.4	Standard polar	33892256
a-Trisaccharide,5TMS,isomer #67	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	3854.8	Semi standard non polar	33892256
a-Trisaccharide,5TMS,isomer #67	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	3874.0	Standard non polar	33892256
a-Trisaccharide,5TMS,isomer #67	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	5739.3	Standard polar	33892256
a-Trisaccharide,5TMS,isomer #68	CC(=O)N(C1C(OC(C(C=O)OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	3956.4	Semi standard non polar	33892256
a-Trisaccharide,5TMS,isomer #68	CC(=O)N(C1C(OC(C(C=O)OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	3866.1	Standard non polar	33892256
a-Trisaccharide,5TMS,isomer #68	CC(=O)N(C1C(OC(C(C=O)OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	5563.4	Standard polar	33892256
a-Trisaccharide,5TMS,isomer #72	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3863.6	Semi standard non polar	33892256
a-Trisaccharide,5TMS,isomer #72	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3853.3	Standard non polar	33892256
a-Trisaccharide,5TMS,isomer #72	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5601.6	Standard polar	33892256
a-Trisaccharide,5TMS,isomer #73	CC(=O)N(C1C(OC(C(C=O)OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3948.0	Semi standard non polar	33892256
a-Trisaccharide,5TMS,isomer #73	CC(=O)N(C1C(OC(C(C=O)OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3822.2	Standard non polar	33892256
a-Trisaccharide,5TMS,isomer #73	CC(=O)N(C1C(OC(C(C=O)OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	5437.4	Standard polar	33892256
a-Trisaccharide,5TMS,isomer #74	CC(=O)N(C1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	3960.3	Semi standard non polar	33892256
a-Trisaccharide,5TMS,isomer #74	CC(=O)N(C1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	3911.4	Standard non polar	33892256
a-Trisaccharide,5TMS,isomer #74	CC(=O)N(C1C(OC(C(=CO[Si](C)(C)C)OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(CO)O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	5720.2	Standard polar	33892256
a-Trisaccharide,2TBDMS,isomer #5	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O)C(O)C2O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4595.9	Semi standard non polar	33892256
a-Trisaccharide,2TBDMS,isomer #5	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O)C(O)C2O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4093.3	Standard non polar	33892256
a-Trisaccharide,2TBDMS,isomer #5	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O)C(O)C2O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	6650.7	Standard polar	33892256
a-Trisaccharide,3TBDMS,isomer #23	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C(C)(C)C)OC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)CO)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4591.4	Semi standard non polar	33892256
a-Trisaccharide,3TBDMS,isomer #23	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C(C)(C)C)OC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)CO)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4355.8	Standard non polar	33892256
a-Trisaccharide,3TBDMS,isomer #23	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C(C)(C)C)OC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)CO)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	6314.2	Standard polar	33892256
a-Trisaccharide,3TBDMS,isomer #29	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C(C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4601.2	Semi standard non polar	33892256
a-Trisaccharide,3TBDMS,isomer #29	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C(C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4400.1	Standard non polar	33892256
a-Trisaccharide,3TBDMS,isomer #29	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C(C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	6347.7	Standard polar	33892256
a-Trisaccharide,3TBDMS,isomer #31	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O)C(O)C2O)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4627.6	Semi standard non polar	33892256
a-Trisaccharide,3TBDMS,isomer #31	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O)C(O)C2O)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4328.8	Standard non polar	33892256
a-Trisaccharide,3TBDMS,isomer #31	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O)C(O)C2O)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	6174.4	Standard polar	33892256
a-Trisaccharide,3TBDMS,isomer #33	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O)C(O)C2O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4664.8	Semi standard non polar	33892256
a-Trisaccharide,3TBDMS,isomer #33	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O)C(O)C2O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4272.4	Standard non polar	33892256
a-Trisaccharide,3TBDMS,isomer #33	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O)C(O)C2O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	6034.6	Standard polar	33892256
a-Trisaccharide,3TBDMS,isomer #34	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C(C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4606.3	Semi standard non polar	33892256
a-Trisaccharide,3TBDMS,isomer #34	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C(C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4410.3	Standard non polar	33892256
a-Trisaccharide,3TBDMS,isomer #34	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C(C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	6338.4	Standard polar	33892256
a-Trisaccharide,3TBDMS,isomer #35	CC(=O)N(C1C(OC(C(C=O)OC2OC(C)C(O)C(O)C2O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O)[Si](C)(C)C(C)(C)C	4715.8	Semi standard non polar	33892256
a-Trisaccharide,3TBDMS,isomer #35	CC(=O)N(C1C(OC(C(C=O)OC2OC(C)C(O)C(O)C2O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O)[Si](C)(C)C(C)(C)C	4305.3	Standard non polar	33892256
a-Trisaccharide,3TBDMS,isomer #35	CC(=O)N(C1C(OC(C(C=O)OC2OC(C)C(O)C(O)C2O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O)[Si](C)(C)C(C)(C)C	6137.0	Standard polar	33892256
a-Trisaccharide,3TBDMS,isomer #38	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C(C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O)C(O)CO[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4579.6	Semi standard non polar	33892256
a-Trisaccharide,3TBDMS,isomer #38	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C(C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O)C(O)CO[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4411.1	Standard non polar	33892256
a-Trisaccharide,3TBDMS,isomer #38	CC(=O)NC1C(OC(C(=CO[Si](C)(C)C(C)(C)C)OC2OC(C)C(O)C(O)C2O)C(O)C(O)CO[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	6379.8	Standard polar	33892256
a-Trisaccharide,3TBDMS,isomer #4	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4669.9	Semi standard non polar	33892256
a-Trisaccharide,3TBDMS,isomer #4	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4253.5	Standard non polar	33892256
a-Trisaccharide,3TBDMS,isomer #4	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	6076.4	Standard polar	33892256
a-Trisaccharide,3TBDMS,isomer #73	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O)C(O)C2O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4744.8	Semi standard non polar	33892256
a-Trisaccharide,3TBDMS,isomer #73	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O)C(O)C2O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4231.7	Standard non polar	33892256
a-Trisaccharide,3TBDMS,isomer #73	CC(=O)NC1C(OC(C(C=O)OC2OC(C)C(O)C(O)C2O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5946.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - a-Trisaccharide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - a-Trisaccharide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - a-Trisaccharide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - a-Trisaccharide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - a-Trisaccharide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - a-Trisaccharide GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - a-Trisaccharide GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - a-Trisaccharide GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - a-Trisaccharide GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - a-Trisaccharide GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - a-Trisaccharide GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - a-Trisaccharide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - a-Trisaccharide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - a-Trisaccharide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - a-Trisaccharide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - a-Trisaccharide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - a-Trisaccharide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - a-Trisaccharide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - a-Trisaccharide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - a-Trisaccharide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - a-Trisaccharide GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - a-Trisaccharide GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - a-Trisaccharide GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - a-Trisaccharide GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - a-Trisaccharide GC-MS (TMS_2_15) - 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 - a-Trisaccharide 10V, Positive-QTOF	splash10-0i03-0368790000-83179135e84c794a08cf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - a-Trisaccharide 20V, Positive-QTOF	splash10-0uk9-1795010000-6f9ae36068d971b8757a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - a-Trisaccharide 40V, Positive-QTOF	splash10-01qc-9820000000-f924ed759cc9d1b97383	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - a-Trisaccharide 10V, Negative-QTOF	splash10-004i-1005890000-31d4b3e84e66ac3a987e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - a-Trisaccharide 20V, Negative-QTOF	splash10-0a4i-9321400000-11d9a7c5239459cf721e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - a-Trisaccharide 40V, Negative-QTOF	splash10-052f-9051000000-2884706de8a890829c11	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

57487384

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Trisaccharide

METLIN ID

Not Available

PubChem Compound

78122512

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 ]

Showing metabocard for a-Trisaccharide (HMDB0247726)

MOL for HMDB0247726 (a-Trisaccharide)

3D MOL for HMDB0247726 (a-Trisaccharide)

3D SDF for HMDB0247726 (a-Trisaccharide)

3D-SDF for HMDB0247726 (a-Trisaccharide)

PDB for HMDB0247726 (a-Trisaccharide)

3D PDB for HMDB0247726 (a-Trisaccharide)

SMILES for HMDB0247726 (a-Trisaccharide)

INCHI for HMDB0247726 (a-Trisaccharide)

Structure for HMDB0247726 (a-Trisaccharide)

3D Structure for HMDB0247726 (a-Trisaccharide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra